 Entering Link 1 = C:\G09W\l1.exe PID=      5360.
  
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 09, Revision A.02,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
 
 ******************************************
 Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                23-Feb-2022 
 ******************************************
 %chk=C:\Users\Alejandro Morales\Desktop\Ligands Covid\Ligandos paper 2\Tipranavi
 r.chk
 ---------------------------
 # opt am1 geom=connectivity
 ---------------------------
 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=2,16=1,25=1,41=700000,71=1/1,2,3;
 4/35=1/1;
 5/5=2,35=1,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3;
 4/5=5,16=3,35=1/1;
 5/5=2,35=1,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------
 Molecule Name
 -------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 S                     4.1848    2.5466   -0.3199 
 F                     2.2059   -3.5103   -2.3305 
 F                     4.3271   -3.8587   -2.0042 
 F                     2.9452   -3.9603   -0.3357 
 O                    -4.2778    1.0471    0.0473 
 O                    -0.4491    1.5063   -1.4972 
 O                    -3.9834    2.8746    1.3374 
 O                     5.6277    2.6885   -0.3767 
 O                     3.3448    3.3952   -1.1432 
 N                     3.6775    2.6304    1.3244 
 N                     4.631    -0.0207   -0.1091 
 C                    -3.6867   -0.0711   -0.6594 
 C                    -2.6458    0.4459   -1.654 
 C                    -3.0967   -1.0494    0.3673 
 C                    -4.8265   -0.7647   -1.4128 
 C                    -1.7275    1.4185   -0.9842 
 C                    -2.1156    2.1594    0.0658 
 C                    -2.4579   -2.2486   -0.3249 
 C                    -1.235     3.1417    0.7791 
 C                    -5.8245    0.2531   -1.9456 
 C                    -3.5206    2.0617    0.5433 
 C                    -0.8418    4.3029   -0.1601 
 C                    -0.0386    2.4453    1.4063 
 C                    -1.8644   -3.2062    0.6766 
 C                    -6.9429   -0.4332   -2.7136 
 C                    -2.0444    5.009    -0.7758 
 C                     1.2552    2.8536    1.0822 
 C                    -0.2347    1.3973    2.3057 
 C                    -0.5387   -3.057     1.0838 
 C                    -2.6413   -4.2416    1.1961 
 C                     2.3529    2.2137    1.6573 
 C                     0.8632    0.7575    2.881 
 C                     2.1571    1.1656    2.5567 
 C                     0.0103   -3.9433    2.0105 
 C                    -2.0924   -5.1279    2.1229 
 C                    -0.7665   -4.9788    2.53 
 C                     3.8178    0.864    -0.7286 
 C                     2.7979    0.505    -1.5951 
 C                     2.5998   -0.849    -1.8416 
 C                     3.4161   -1.7894   -1.2229 
 C                     4.4083   -1.3278   -0.3731 
 C                     3.2302   -3.2448   -1.4658 
 H                    -3.1307    1.0041   -2.465 
 H                    -2.0973   -0.3586   -2.1492 
 H                    -3.8812   -1.3764    1.0636 
 H                    -2.3589   -0.5481    1.0045 
 H                    -4.4428   -1.3883   -2.2292 
 H                    -5.3746   -1.4321   -0.7343 
 H                    -1.6491   -1.9533   -1. 
 H                    -3.1827   -2.7952   -0.9387 
 H                    -1.7661    3.6019    1.6232 
 H                    -6.2918    0.8177   -1.1309 
 H                    -5.3393    0.9754   -2.61 
 H                    -0.2842    5.0588    0.409 
 H                    -0.1929    3.9783   -0.9821 
 H                    -6.5481   -0.9861   -3.572 
 H                    -7.6563    0.3079   -3.0877 
 H                    -7.4879   -1.1346   -2.0736 
 H                    -0.3908    0.916    -2.2674 
 H                    -2.5834    4.3666   -1.4784 
 H                    -1.7123    5.8923   -1.3315 
 H                    -2.7428    5.344    -0.0022 
 H                     1.4443    3.6854    0.4165 
 H                    -1.2349    1.0741    2.5806 
 H                     0.0766   -2.253     0.6881 
 H                    -3.676    -4.3668    0.8882 
 H                     0.7106   -0.058     3.5819 
 H                     3.005     0.6581    3.0094 
 H                     1.0427   -3.8266    2.3272 
 H                    -2.6973   -5.9339    2.5279 
 H                    -0.3391   -5.6688    3.2516 
 H                     4.3927    2.4011    2.027 
 H                     2.1725    1.2437   -2.0814 
 H                     1.8057   -1.152    -2.5181 
 H                     5.0758   -2.0145    0.1384 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,8)                  1.451          estimate D2E/DX2                !
 ! R2    R(1,9)                  1.4504         estimate D2E/DX2                !
 ! R3    R(1,10)                 1.7228         estimate D2E/DX2                !
 ! R4    R(1,37)                 1.77           estimate D2E/DX2                !
 ! R5    R(2,42)                 1.3665         estimate D2E/DX2                !
 ! R6    R(3,42)                 1.3675         estimate D2E/DX2                !
 ! R7    R(4,42)                 1.3676         estimate D2E/DX2                !
 ! R8    R(5,12)                 1.4489         estimate D2E/DX2                !
 ! R9    R(5,21)                 1.3597         estimate D2E/DX2                !
 ! R10   R(6,16)                 1.3803         estimate D2E/DX2                !
 ! R11   R(6,59)                 0.9721         estimate D2E/DX2                !
 ! R12   R(7,21)                 1.227          estimate D2E/DX2                !
 ! R13   R(10,31)                1.4279         estimate D2E/DX2                !
 ! R14   R(10,72)                1.0285         estimate D2E/DX2                !
 ! R15   R(11,37)                1.3519         estimate D2E/DX2                !
 ! R16   R(11,41)                1.352          estimate D2E/DX2                !
 ! R17   R(12,13)                1.5297         estimate D2E/DX2                !
 ! R18   R(12,14)                1.536          estimate D2E/DX2                !
 ! R19   R(12,15)                1.5323         estimate D2E/DX2                !
 ! R20   R(13,16)                1.4959         estimate D2E/DX2                !
 ! R21   R(13,43)                1.0975         estimate D2E/DX2                !
 ! R22   R(13,44)                1.0924         estimate D2E/DX2                !
 ! R23   R(14,18)                1.5249         estimate D2E/DX2                !
 ! R24   R(14,45)                1.0987         estimate D2E/DX2                !
 ! R25   R(14,46)                1.0962         estimate D2E/DX2                !
 ! R26   R(15,20)                1.5218         estimate D2E/DX2                !
 ! R27   R(15,47)                1.0966         estimate D2E/DX2                !
 ! R28   R(15,48)                1.0983         estimate D2E/DX2                !
 ! R29   R(16,17)                1.3424         estimate D2E/DX2                !
 ! R30   R(17,19)                1.4997         estimate D2E/DX2                !
 ! R31   R(17,21)                1.4871         estimate D2E/DX2                !
 ! R32   R(18,24)                1.5074         estimate D2E/DX2                !
 ! R33   R(18,49)                1.0941         estimate D2E/DX2                !
 ! R34   R(18,50)                1.0958         estimate D2E/DX2                !
 ! R35   R(19,22)                1.5444         estimate D2E/DX2                !
 ! R36   R(19,23)                1.5198         estimate D2E/DX2                !
 ! R37   R(19,51)                1.0983         estimate D2E/DX2                !
 ! R38   R(20,25)                1.5204         estimate D2E/DX2                !
 ! R39   R(20,52)                1.0958         estimate D2E/DX2                !
 ! R40   R(20,53)                1.0948         estimate D2E/DX2                !
 ! R41   R(22,26)                1.5244         estimate D2E/DX2                !
 ! R42   R(22,54)                1.0983         estimate D2E/DX2                !
 ! R43   R(22,55)                1.0964         estimate D2E/DX2                !
 ! R44   R(23,27)                1.3949         estimate D2E/DX2                !
 ! R45   R(23,28)                1.3949         estimate D2E/DX2                !
 ! R46   R(24,29)                1.3948         estimate D2E/DX2                !
 ! R47   R(24,30)                1.3948         estimate D2E/DX2                !
 ! R48   R(25,56)                1.0947         estimate D2E/DX2                !
 ! R49   R(25,57)                1.0946         estimate D2E/DX2                !
 ! R50   R(25,58)                1.0948         estimate D2E/DX2                !
 ! R51   R(26,60)                1.094          estimate D2E/DX2                !
 ! R52   R(26,61)                1.0951         estimate D2E/DX2                !
 ! R53   R(26,62)                1.0947         estimate D2E/DX2                !
 ! R54   R(27,31)                1.3947         estimate D2E/DX2                !
 ! R55   R(27,63)                1.082          estimate D2E/DX2                !
 ! R56   R(28,32)                1.3949         estimate D2E/DX2                !
 ! R57   R(28,64)                1.0865         estimate D2E/DX2                !
 ! R58   R(29,34)                1.3949         estimate D2E/DX2                !
 ! R59   R(29,65)                1.087          estimate D2E/DX2                !
 ! R60   R(30,35)                1.3949         estimate D2E/DX2                !
 ! R61   R(30,66)                1.0868         estimate D2E/DX2                !
 ! R62   R(31,33)                1.3949         estimate D2E/DX2                !
 ! R63   R(32,33)                1.395          estimate D2E/DX2                !
 ! R64   R(32,67)                1.0861         estimate D2E/DX2                !
 ! R65   R(33,68)                1.0869         estimate D2E/DX2                !
 ! R66   R(34,36)                1.3948         estimate D2E/DX2                !
 ! R67   R(34,69)                1.0862         estimate D2E/DX2                !
 ! R68   R(35,36)                1.395          estimate D2E/DX2                !
 ! R69   R(35,70)                1.0861         estimate D2E/DX2                !
 ! R70   R(36,71)                1.086          estimate D2E/DX2                !
 ! R71   R(37,38)                1.3856         estimate D2E/DX2                !
 ! R72   R(38,39)                1.3904         estimate D2E/DX2                !
 ! R73   R(38,73)                1.0832         estimate D2E/DX2                !
 ! R74   R(39,40)                1.3905         estimate D2E/DX2                !
 ! R75   R(39,74)                1.0863         estimate D2E/DX2                !
 ! R76   R(40,41)                1.3855         estimate D2E/DX2                !
 ! R77   R(40,42)                1.4872         estimate D2E/DX2                !
 ! R78   R(41,75)                1.0857         estimate D2E/DX2                !
 ! A1    A(8,1,9)              119.7689         estimate D2E/DX2                !
 ! A2    A(8,1,10)             108.9914         estimate D2E/DX2                !
 ! A3    A(8,1,37)             106.8652         estimate D2E/DX2                !
 ! A4    A(9,1,10)             110.0464         estimate D2E/DX2                !
 ! A5    A(9,1,37)             107.7609         estimate D2E/DX2                !
 ! A6    A(10,1,37)            101.8627         estimate D2E/DX2                !
 ! A7    A(12,5,21)            121.778          estimate D2E/DX2                !
 ! A8    A(16,6,59)            108.1422         estimate D2E/DX2                !
 ! A9    A(1,10,31)            118.7809         estimate D2E/DX2                !
 ! A10   A(1,10,72)            115.8748         estimate D2E/DX2                !
 ! A11   A(31,10,72)           114.882          estimate D2E/DX2                !
 ! A12   A(37,11,41)           116.3666         estimate D2E/DX2                !
 ! A13   A(5,12,13)            109.5062         estimate D2E/DX2                !
 ! A14   A(5,12,14)            108.7981         estimate D2E/DX2                !
 ! A15   A(5,12,15)            106.601          estimate D2E/DX2                !
 ! A16   A(13,12,14)           112.8607         estimate D2E/DX2                !
 ! A17   A(13,12,15)           109.8443         estimate D2E/DX2                !
 ! A18   A(14,12,15)           109.0311         estimate D2E/DX2                !
 ! A19   A(12,13,16)           110.2626         estimate D2E/DX2                !
 ! A20   A(12,13,43)           110.5929         estimate D2E/DX2                !
 ! A21   A(12,13,44)           112.7995         estimate D2E/DX2                !
 ! A22   A(16,13,43)           105.7481         estimate D2E/DX2                !
 ! A23   A(16,13,44)           111.9355         estimate D2E/DX2                !
 ! A24   A(43,13,44)           105.1557         estimate D2E/DX2                !
 ! A25   A(12,14,18)           111.0003         estimate D2E/DX2                !
 ! A26   A(12,14,45)           109.8098         estimate D2E/DX2                !
 ! A27   A(12,14,46)           110.8427         estimate D2E/DX2                !
 ! A28   A(18,14,45)           110.6544         estimate D2E/DX2                !
 ! A29   A(18,14,46)           109.9709         estimate D2E/DX2                !
 ! A30   A(45,14,46)           104.3762         estimate D2E/DX2                !
 ! A31   A(12,15,20)           110.9305         estimate D2E/DX2                !
 ! A32   A(12,15,47)           111.2956         estimate D2E/DX2                !
 ! A33   A(12,15,48)           110.0321         estimate D2E/DX2                !
 ! A34   A(20,15,47)           110.4347         estimate D2E/DX2                !
 ! A35   A(20,15,48)           107.1841         estimate D2E/DX2                !
 ! A36   A(47,15,48)           106.7966         estimate D2E/DX2                !
 ! A37   A(6,16,13)            116.3271         estimate D2E/DX2                !
 ! A38   A(6,16,17)            121.5583         estimate D2E/DX2                !
 ! A39   A(13,16,17)           122.1121         estimate D2E/DX2                !
 ! A40   A(16,17,19)           124.3165         estimate D2E/DX2                !
 ! A41   A(16,17,21)           119.211          estimate D2E/DX2                !
 ! A42   A(19,17,21)           116.4272         estimate D2E/DX2                !
 ! A43   A(14,18,24)           111.2805         estimate D2E/DX2                !
 ! A44   A(14,18,49)           112.1793         estimate D2E/DX2                !
 ! A45   A(14,18,50)           111.6814         estimate D2E/DX2                !
 ! A46   A(24,18,49)           106.8789         estimate D2E/DX2                !
 ! A47   A(24,18,50)           108.4021         estimate D2E/DX2                !
 ! A48   A(49,18,50)           106.1376         estimate D2E/DX2                !
 ! A49   A(17,19,22)           110.6543         estimate D2E/DX2                !
 ! A50   A(17,19,23)           111.0013         estimate D2E/DX2                !
 ! A51   A(17,19,51)           110.8569         estimate D2E/DX2                !
 ! A52   A(22,19,23)           113.2712         estimate D2E/DX2                !
 ! A53   A(22,19,51)           105.9885         estimate D2E/DX2                !
 ! A54   A(23,19,51)           104.8026         estimate D2E/DX2                !
 ! A55   A(15,20,25)           110.9383         estimate D2E/DX2                !
 ! A56   A(15,20,52)           111.3433         estimate D2E/DX2                !
 ! A57   A(15,20,53)           111.2902         estimate D2E/DX2                !
 ! A58   A(25,20,52)           107.1228         estimate D2E/DX2                !
 ! A59   A(25,20,53)           108.4978         estimate D2E/DX2                !
 ! A60   A(52,20,53)           107.4723         estimate D2E/DX2                !
 ! A61   A(5,21,7)             121.3584         estimate D2E/DX2                !
 ! A62   A(5,21,17)            117.2597         estimate D2E/DX2                !
 ! A63   A(7,21,17)            121.3736         estimate D2E/DX2                !
 ! A64   A(19,22,26)           113.1436         estimate D2E/DX2                !
 ! A65   A(19,22,54)           109.3683         estimate D2E/DX2                !
 ! A66   A(19,22,55)           112.5827         estimate D2E/DX2                !
 ! A67   A(26,22,54)           106.9186         estimate D2E/DX2                !
 ! A68   A(26,22,55)           107.5309         estimate D2E/DX2                !
 ! A69   A(54,22,55)           106.9642         estimate D2E/DX2                !
 ! A70   A(19,23,27)           120.0106         estimate D2E/DX2                !
 ! A71   A(19,23,28)           119.9802         estimate D2E/DX2                !
 ! A72   A(27,23,28)           120.0092         estimate D2E/DX2                !
 ! A73   A(18,24,29)           120.0144         estimate D2E/DX2                !
 ! A74   A(18,24,30)           119.9817         estimate D2E/DX2                !
 ! A75   A(29,24,30)           120.0038         estimate D2E/DX2                !
 ! A76   A(20,25,56)           111.0252         estimate D2E/DX2                !
 ! A77   A(20,25,57)           110.2699         estimate D2E/DX2                !
 ! A78   A(20,25,58)           111.1054         estimate D2E/DX2                !
 ! A79   A(56,25,57)           107.9996         estimate D2E/DX2                !
 ! A80   A(56,25,58)           108.321          estimate D2E/DX2                !
 ! A81   A(57,25,58)           108.0059         estimate D2E/DX2                !
 ! A82   A(22,26,60)           112.0907         estimate D2E/DX2                !
 ! A83   A(22,26,61)           109.8347         estimate D2E/DX2                !
 ! A84   A(22,26,62)           111.0761         estimate D2E/DX2                !
 ! A85   A(60,26,61)           107.286          estimate D2E/DX2                !
 ! A86   A(60,26,62)           108.615          estimate D2E/DX2                !
 ! A87   A(61,26,62)           107.7715         estimate D2E/DX2                !
 ! A88   A(23,27,31)           119.9945         estimate D2E/DX2                !
 ! A89   A(23,27,63)           122.0101         estimate D2E/DX2                !
 ! A90   A(31,27,63)           117.9594         estimate D2E/DX2                !
 ! A91   A(23,28,32)           119.9929         estimate D2E/DX2                !
 ! A92   A(23,28,64)           121.0688         estimate D2E/DX2                !
 ! A93   A(32,28,64)           118.9332         estimate D2E/DX2                !
 ! A94   A(24,29,34)           120.0038         estimate D2E/DX2                !
 ! A95   A(24,29,65)           120.7197         estimate D2E/DX2                !
 ! A96   A(34,29,65)           119.2763         estimate D2E/DX2                !
 ! A97   A(24,30,35)           119.9961         estimate D2E/DX2                !
 ! A98   A(24,30,66)           120.6837         estimate D2E/DX2                !
 ! A99   A(35,30,66)           119.32           estimate D2E/DX2                !
 ! A100  A(10,31,27)           120.0049         estimate D2E/DX2                !
 ! A101  A(10,31,33)           119.9862         estimate D2E/DX2                !
 ! A102  A(27,31,33)           120.0089         estimate D2E/DX2                !
 ! A103  A(28,32,33)           120.0001         estimate D2E/DX2                !
 ! A104  A(28,32,67)           119.9983         estimate D2E/DX2                !
 ! A105  A(33,32,67)           120.0016         estimate D2E/DX2                !
 ! A106  A(31,33,32)           119.9944         estimate D2E/DX2                !
 ! A107  A(31,33,68)           120.6551         estimate D2E/DX2                !
 ! A108  A(32,33,68)           119.3504         estimate D2E/DX2                !
 ! A109  A(29,34,36)           119.9968         estimate D2E/DX2                !
 ! A110  A(29,34,69)           119.9695         estimate D2E/DX2                !
 ! A111  A(36,34,69)           120.0337         estimate D2E/DX2                !
 ! A112  A(30,35,36)           120.0001         estimate D2E/DX2                !
 ! A113  A(30,35,70)           120.0083         estimate D2E/DX2                !
 ! A114  A(36,35,70)           119.9916         estimate D2E/DX2                !
 ! A115  A(34,36,35)           119.9994         estimate D2E/DX2                !
 ! A116  A(34,36,71)           119.9974         estimate D2E/DX2                !
 ! A117  A(35,36,71)           120.0032         estimate D2E/DX2                !
 ! A118  A(1,37,11)            113.0512         estimate D2E/DX2                !
 ! A119  A(1,37,38)            122.9099         estimate D2E/DX2                !
 ! A120  A(11,37,38)           124.0389         estimate D2E/DX2                !
 ! A121  A(37,38,39)           117.907          estimate D2E/DX2                !
 ! A122  A(37,38,73)           121.9412         estimate D2E/DX2                !
 ! A123  A(39,38,73)           120.1487         estimate D2E/DX2                !
 ! A124  A(38,39,40)           119.7396         estimate D2E/DX2                !
 ! A125  A(38,39,74)           119.0892         estimate D2E/DX2                !
 ! A126  A(40,39,74)           121.1712         estimate D2E/DX2                !
 ! A127  A(39,40,41)           117.9038         estimate D2E/DX2                !
 ! A128  A(39,40,42)           121.0503         estimate D2E/DX2                !
 ! A129  A(41,40,42)           121.0459         estimate D2E/DX2                !
 ! A130  A(11,41,40)           124.0441         estimate D2E/DX2                !
 ! A131  A(11,41,75)           114.7233         estimate D2E/DX2                !
 ! A132  A(40,41,75)           121.2326         estimate D2E/DX2                !
 ! A133  A(2,42,3)             105.3611         estimate D2E/DX2                !
 ! A134  A(2,42,4)             105.369          estimate D2E/DX2                !
 ! A135  A(2,42,40)            112.7792         estimate D2E/DX2                !
 ! A136  A(3,42,4)             104.9301         estimate D2E/DX2                !
 ! A137  A(3,42,40)            113.7893         estimate D2E/DX2                !
 ! A138  A(4,42,40)            113.7711         estimate D2E/DX2                !
 ! D1    D(8,1,10,31)         -165.804          estimate D2E/DX2                !
 ! D2    D(8,1,10,72)          -22.676          estimate D2E/DX2                !
 ! D3    D(9,1,10,31)           60.9976         estimate D2E/DX2                !
 ! D4    D(9,1,10,72)         -155.8744         estimate D2E/DX2                !
 ! D5    D(37,1,10,31)         -53.11           estimate D2E/DX2                !
 ! D6    D(37,1,10,72)          90.018          estimate D2E/DX2                !
 ! D7    D(8,1,37,11)           44.3379         estimate D2E/DX2                !
 ! D8    D(8,1,37,38)         -135.7207         estimate D2E/DX2                !
 ! D9    D(9,1,37,11)          174.2706         estimate D2E/DX2                !
 ! D10   D(9,1,37,38)           -5.7879         estimate D2E/DX2                !
 ! D11   D(10,1,37,11)         -69.9394         estimate D2E/DX2                !
 ! D12   D(10,1,37,38)         110.0021         estimate D2E/DX2                !
 ! D13   D(21,5,12,13)         -44.6763         estimate D2E/DX2                !
 ! D14   D(21,5,12,14)          79.0998         estimate D2E/DX2                !
 ! D15   D(21,5,12,15)        -163.4539         estimate D2E/DX2                !
 ! D16   D(12,5,21,7)         -166.8188         estimate D2E/DX2                !
 ! D17   D(12,5,21,17)          14.2093         estimate D2E/DX2                !
 ! D18   D(59,6,16,13)           2.6648         estimate D2E/DX2                !
 ! D19   D(59,6,16,17)        -177.9029         estimate D2E/DX2                !
 ! D20   D(1,10,31,27)         -59.9349         estimate D2E/DX2                !
 ! D21   D(1,10,31,33)         119.9972         estimate D2E/DX2                !
 ! D22   D(72,10,31,27)        156.5861         estimate D2E/DX2                !
 ! D23   D(72,10,31,33)        -23.4818         estimate D2E/DX2                !
 ! D24   D(41,11,37,1)         179.9365         estimate D2E/DX2                !
 ! D25   D(41,11,37,38)         -0.0042         estimate D2E/DX2                !
 ! D26   D(37,11,41,40)          0.0038         estimate D2E/DX2                !
 ! D27   D(37,11,41,75)       -179.9736         estimate D2E/DX2                !
 ! D28   D(5,12,13,16)          48.549          estimate D2E/DX2                !
 ! D29   D(5,12,13,43)         -68.0517         estimate D2E/DX2                !
 ! D30   D(5,12,13,44)         174.503          estimate D2E/DX2                !
 ! D31   D(14,12,13,16)        -72.8065         estimate D2E/DX2                !
 ! D32   D(14,12,13,43)        170.5928         estimate D2E/DX2                !
 ! D33   D(14,12,13,44)         53.1475         estimate D2E/DX2                !
 ! D34   D(15,12,13,16)        165.2978         estimate D2E/DX2                !
 ! D35   D(15,12,13,43)         48.6971         estimate D2E/DX2                !
 ! D36   D(15,12,13,44)        -68.7482         estimate D2E/DX2                !
 ! D37   D(5,12,14,18)        -179.9307         estimate D2E/DX2                !
 ! D38   D(5,12,14,45)          57.3947         estimate D2E/DX2                !
 ! D39   D(5,12,14,46)         -57.4099         estimate D2E/DX2                !
 ! D40   D(13,12,14,18)        -58.1748         estimate D2E/DX2                !
 ! D41   D(13,12,14,45)        179.1506         estimate D2E/DX2                !
 ! D42   D(13,12,14,46)         64.346          estimate D2E/DX2                !
 ! D43   D(15,12,14,18)         64.178          estimate D2E/DX2                !
 ! D44   D(15,12,14,45)        -58.4966         estimate D2E/DX2                !
 ! D45   D(15,12,14,46)       -173.3012         estimate D2E/DX2                !
 ! D46   D(5,12,15,20)          36.9803         estimate D2E/DX2                !
 ! D47   D(5,12,15,47)         160.3668         estimate D2E/DX2                !
 ! D48   D(5,12,15,48)         -81.4531         estimate D2E/DX2                !
 ! D49   D(13,12,15,20)        -81.5761         estimate D2E/DX2                !
 ! D50   D(13,12,15,47)         41.8104         estimate D2E/DX2                !
 ! D51   D(13,12,15,48)        159.9906         estimate D2E/DX2                !
 ! D52   D(14,12,15,20)        154.2724         estimate D2E/DX2                !
 ! D53   D(14,12,15,47)        -82.3411         estimate D2E/DX2                !
 ! D54   D(14,12,15,48)         35.8391         estimate D2E/DX2                !
 ! D55   D(12,13,16,6)         151.6245         estimate D2E/DX2                !
 ! D56   D(12,13,16,17)        -27.8043         estimate D2E/DX2                !
 ! D57   D(43,13,16,6)         -88.7945         estimate D2E/DX2                !
 ! D58   D(43,13,16,17)         91.7767         estimate D2E/DX2                !
 ! D59   D(44,13,16,6)          25.1846         estimate D2E/DX2                !
 ! D60   D(44,13,16,17)       -154.2442         estimate D2E/DX2                !
 ! D61   D(12,14,18,24)        179.4256         estimate D2E/DX2                !
 ! D62   D(12,14,18,49)         59.7375         estimate D2E/DX2                !
 ! D63   D(12,14,18,50)        -59.2805         estimate D2E/DX2                !
 ! D64   D(45,14,18,24)        -58.3898         estimate D2E/DX2                !
 ! D65   D(45,14,18,49)       -178.0778         estimate D2E/DX2                !
 ! D66   D(45,14,18,50)         62.9041         estimate D2E/DX2                !
 ! D67   D(46,14,18,24)         56.401          estimate D2E/DX2                !
 ! D68   D(46,14,18,49)        -63.2871         estimate D2E/DX2                !
 ! D69   D(46,14,18,50)        177.6948         estimate D2E/DX2                !
 ! D70   D(12,15,20,25)        179.0288         estimate D2E/DX2                !
 ! D71   D(12,15,20,52)        -61.7643         estimate D2E/DX2                !
 ! D72   D(12,15,20,53)         58.1191         estimate D2E/DX2                !
 ! D73   D(47,15,20,25)         55.149          estimate D2E/DX2                !
 ! D74   D(47,15,20,52)        174.3559         estimate D2E/DX2                !
 ! D75   D(47,15,20,53)        -65.7607         estimate D2E/DX2                !
 ! D76   D(48,15,20,25)        -60.8281         estimate D2E/DX2                !
 ! D77   D(48,15,20,52)         58.3788         estimate D2E/DX2                !
 ! D78   D(48,15,20,53)        178.2622         estimate D2E/DX2                !
 ! D79   D(6,16,17,19)           0.2106         estimate D2E/DX2                !
 ! D80   D(6,16,17,21)         177.6704         estimate D2E/DX2                !
 ! D81   D(13,16,17,19)        179.6098         estimate D2E/DX2                !
 ! D82   D(13,16,17,21)         -2.9305         estimate D2E/DX2                !
 ! D83   D(16,17,19,22)         64.4642         estimate D2E/DX2                !
 ! D84   D(16,17,19,23)        -62.1894         estimate D2E/DX2                !
 ! D85   D(16,17,19,51)       -178.2372         estimate D2E/DX2                !
 ! D86   D(21,17,19,22)       -113.06           estimate D2E/DX2                !
 ! D87   D(21,17,19,23)        120.2865         estimate D2E/DX2                !
 ! D88   D(21,17,19,51)          4.2386         estimate D2E/DX2                !
 ! D89   D(16,17,21,5)          11.7275         estimate D2E/DX2                !
 ! D90   D(16,17,21,7)        -167.2442         estimate D2E/DX2                !
 ! D91   D(19,17,21,5)        -170.6153         estimate D2E/DX2                !
 ! D92   D(19,17,21,7)          10.4131         estimate D2E/DX2                !
 ! D93   D(14,18,24,29)        -89.9977         estimate D2E/DX2                !
 ! D94   D(14,18,24,30)         90.0005         estimate D2E/DX2                !
 ! D95   D(49,18,24,29)         32.7914         estimate D2E/DX2                !
 ! D96   D(49,18,24,30)       -147.2104         estimate D2E/DX2                !
 ! D97   D(50,18,24,29)        146.8116         estimate D2E/DX2                !
 ! D98   D(50,18,24,30)        -33.1902         estimate D2E/DX2                !
 ! D99   D(17,19,22,26)         55.2399         estimate D2E/DX2                !
 ! D100  D(17,19,22,54)        174.2999         estimate D2E/DX2                !
 ! D101  D(17,19,22,55)        -66.9386         estimate D2E/DX2                !
 ! D102  D(23,19,22,26)       -179.3767         estimate D2E/DX2                !
 ! D103  D(23,19,22,54)        -60.3167         estimate D2E/DX2                !
 ! D104  D(23,19,22,55)         58.4448         estimate D2E/DX2                !
 ! D105  D(51,19,22,26)        -65.0126         estimate D2E/DX2                !
 ! D106  D(51,19,22,54)         54.0474         estimate D2E/DX2                !
 ! D107  D(51,19,22,55)        172.8089         estimate D2E/DX2                !
 ! D108  D(17,19,23,27)        123.5339         estimate D2E/DX2                !
 ! D109  D(17,19,23,28)        -56.4372         estimate D2E/DX2                !
 ! D110  D(22,19,23,27)         -1.663          estimate D2E/DX2                !
 ! D111  D(22,19,23,28)        178.3659         estimate D2E/DX2                !
 ! D112  D(51,19,23,27)       -116.7366         estimate D2E/DX2                !
 ! D113  D(51,19,23,28)         63.2924         estimate D2E/DX2                !
 ! D114  D(15,20,25,56)        -60.5982         estimate D2E/DX2                !
 ! D115  D(15,20,25,57)        179.7413         estimate D2E/DX2                !
 ! D116  D(15,20,25,58)         60.0213         estimate D2E/DX2                !
 ! D117  D(52,20,25,56)        177.6904         estimate D2E/DX2                !
 ! D118  D(52,20,25,57)         58.0299         estimate D2E/DX2                !
 ! D119  D(52,20,25,58)        -61.6901         estimate D2E/DX2                !
 ! D120  D(53,20,25,56)         61.9462         estimate D2E/DX2                !
 ! D121  D(53,20,25,57)        -57.7143         estimate D2E/DX2                !
 ! D122  D(53,20,25,58)       -177.4343         estimate D2E/DX2                !
 ! D123  D(19,22,26,60)        -67.6354         estimate D2E/DX2                !
 ! D124  D(19,22,26,61)        173.201          estimate D2E/DX2                !
 ! D125  D(19,22,26,62)         54.0742         estimate D2E/DX2                !
 ! D126  D(54,22,26,60)        171.9006         estimate D2E/DX2                !
 ! D127  D(54,22,26,61)         52.737          estimate D2E/DX2                !
 ! D128  D(54,22,26,62)        -66.3898         estimate D2E/DX2                !
 ! D129  D(55,22,26,60)         57.3237         estimate D2E/DX2                !
 ! D130  D(55,22,26,61)        -61.84           estimate D2E/DX2                !
 ! D131  D(55,22,26,62)        179.0332         estimate D2E/DX2                !
 ! D132  D(19,23,27,31)       -179.9577         estimate D2E/DX2                !
 ! D133  D(19,23,27,63)          2.2725         estimate D2E/DX2                !
 ! D134  D(28,23,27,31)          0.0134         estimate D2E/DX2                !
 ! D135  D(28,23,27,63)       -177.7565         estimate D2E/DX2                !
 ! D136  D(19,23,28,32)        179.9678         estimate D2E/DX2                !
 ! D137  D(19,23,28,64)         -0.8604         estimate D2E/DX2                !
 ! D138  D(27,23,28,32)         -0.0033         estimate D2E/DX2                !
 ! D139  D(27,23,28,64)        179.1686         estimate D2E/DX2                !
 ! D140  D(18,24,29,34)       -179.9962         estimate D2E/DX2                !
 ! D141  D(18,24,29,65)          0.1318         estimate D2E/DX2                !
 ! D142  D(30,24,29,34)          0.0056         estimate D2E/DX2                !
 ! D143  D(30,24,29,65)       -179.8664         estimate D2E/DX2                !
 ! D144  D(18,24,30,35)       -179.9989         estimate D2E/DX2                !
 ! D145  D(18,24,30,66)         -0.1317         estimate D2E/DX2                !
 ! D146  D(29,24,30,35)         -0.0007         estimate D2E/DX2                !
 ! D147  D(29,24,30,66)        179.8665         estimate D2E/DX2                !
 ! D148  D(23,27,31,10)        179.922          estimate D2E/DX2                !
 ! D149  D(23,27,31,33)         -0.01           estimate D2E/DX2                !
 ! D150  D(63,27,31,10)         -2.2189         estimate D2E/DX2                !
 ! D151  D(63,27,31,33)        177.849          estimate D2E/DX2                !
 ! D152  D(23,28,32,33)         -0.0102         estimate D2E/DX2                !
 ! D153  D(23,28,32,67)        179.9523         estimate D2E/DX2                !
 ! D154  D(64,28,32,33)       -179.1996         estimate D2E/DX2                !
 ! D155  D(64,28,32,67)          0.7629         estimate D2E/DX2                !
 ! D156  D(24,29,34,36)         -0.0014         estimate D2E/DX2                !
 ! D157  D(24,29,34,69)        179.9999         estimate D2E/DX2                !
 ! D158  D(65,29,34,36)        179.8725         estimate D2E/DX2                !
 ! D159  D(65,29,34,69)         -0.1262         estimate D2E/DX2                !
 ! D160  D(24,30,35,36)         -0.0085         estimate D2E/DX2                !
 ! D161  D(24,30,35,70)        179.9705         estimate D2E/DX2                !
 ! D162  D(66,30,35,36)       -179.8775         estimate D2E/DX2                !
 ! D163  D(66,30,35,70)          0.1014         estimate D2E/DX2                !
 ! D164  D(10,31,33,32)       -179.9355         estimate D2E/DX2                !
 ! D165  D(10,31,33,68)         -0.0677         estimate D2E/DX2                !
 ! D166  D(27,31,33,32)         -0.0034         estimate D2E/DX2                !
 ! D167  D(27,31,33,68)        179.8643         estimate D2E/DX2                !
 ! D168  D(28,32,33,31)          0.0135         estimate D2E/DX2                !
 ! D169  D(28,32,33,68)       -179.8559         estimate D2E/DX2                !
 ! D170  D(67,32,33,31)       -179.949          estimate D2E/DX2                !
 ! D171  D(67,32,33,68)          0.1815         estimate D2E/DX2                !
 ! D172  D(29,34,36,35)         -0.0078         estimate D2E/DX2                !
 ! D173  D(29,34,36,71)       -179.9932         estimate D2E/DX2                !
 ! D174  D(69,34,36,35)        179.991          estimate D2E/DX2                !
 ! D175  D(69,34,36,71)          0.0056         estimate D2E/DX2                !
 ! D176  D(30,35,36,34)          0.0127         estimate D2E/DX2                !
 ! D177  D(30,35,36,71)        179.9981         estimate D2E/DX2                !
 ! D178  D(70,35,36,34)       -179.9663         estimate D2E/DX2                !
 ! D179  D(70,35,36,71)          0.0191         estimate D2E/DX2                !
 ! D180  D(1,37,38,39)        -179.9313         estimate D2E/DX2                !
 ! D181  D(1,37,38,73)           0.7087         estimate D2E/DX2                !
 ! D182  D(11,37,38,39)          0.0037         estimate D2E/DX2                !
 ! D183  D(11,37,38,73)       -179.3563         estimate D2E/DX2                !
 ! D184  D(37,38,39,40)         -0.0025         estimate D2E/DX2                !
 ! D185  D(37,38,39,74)       -179.981          estimate D2E/DX2                !
 ! D186  D(73,38,39,40)        179.3694         estimate D2E/DX2                !
 ! D187  D(73,38,39,74)         -0.6091         estimate D2E/DX2                !
 ! D188  D(38,39,40,41)          0.0022         estimate D2E/DX2                !
 ! D189  D(38,39,40,42)       -179.9887         estimate D2E/DX2                !
 ! D190  D(74,39,40,41)        179.9802         estimate D2E/DX2                !
 ! D191  D(74,39,40,42)         -0.0106         estimate D2E/DX2                !
 ! D192  D(39,40,41,11)         -0.0029         estimate D2E/DX2                !
 ! D193  D(39,40,41,75)        179.9731         estimate D2E/DX2                !
 ! D194  D(42,40,41,11)        179.9879         estimate D2E/DX2                !
 ! D195  D(42,40,41,75)         -0.0361         estimate D2E/DX2                !
 ! D196  D(39,40,42,2)           0.0013         estimate D2E/DX2                !
 ! D197  D(39,40,42,3)         119.9423         estimate D2E/DX2                !
 ! D198  D(39,40,42,4)        -119.9367         estimate D2E/DX2                !
 ! D199  D(41,40,42,2)        -179.9893         estimate D2E/DX2                !
 ! D200  D(41,40,42,3)         -60.0483         estimate D2E/DX2                !
 ! D201  D(41,40,42,4)          60.0728         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run= 427 maximum allowed number of steps= 450.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -4.221427   -2.288549   -0.294166
      2          9           0       -1.938100    3.668566   -2.280066
      3          9           0       -4.045567    4.114284   -1.984664
      4          9           0       -2.684620    4.154651   -0.296453
      5          8           0        4.294875   -1.178116    0.194181
      6          8           0        0.471772   -1.463364   -1.405133
      7          8           0        3.898436   -2.988472    1.481127
      8          8           0       -5.668349   -2.364224   -0.371699
      9          8           0       -3.409465   -3.175866   -1.104678
     10          7           0       -3.742223   -2.393322    1.357344
     11          7           0       -4.552406    0.296788   -0.091562
     12          6           0        3.765912   -0.034937   -0.521735
     13          6           0        2.716820   -0.505000   -1.530912
     14          6           0        3.206682    0.970754    0.495679
     15          6           0        4.947047    0.604671   -1.259066
     16          6           0        1.745337   -1.433581   -0.873786
     17          6           0        2.083897   -2.190091    0.182208
     18          6           0        2.633579    2.197054   -0.206482
     19          6           0        1.148999   -3.130033    0.883380
     20          6           0        5.904885   -0.458524   -1.776713
     21          6           0        3.484881   -2.156271    0.679879
     22          6           0        0.716518   -4.273238   -0.060616
     23          6           0       -0.023108   -2.378677    1.492770
     24          6           0        2.070267    3.182194    0.785698
     25          6           0        7.064521    0.174753   -2.528947
     26          6           0        1.894207   -5.034553   -0.658411
     27          6           0       -1.329473   -2.727664    1.150297
     28          6           0        0.207882   -1.339569    2.394200
     29          6           0        0.733396    3.094474    1.173814
     30          6           0        2.886276    4.181581    1.315663
     31          6           0       -2.404835   -2.037344    1.709055
     32          6           0       -0.867688   -0.649339    2.953156
     33          6           0       -2.174140   -0.998122    2.610482
     34          6           0        0.212338    4.006249    2.091892
     35          6           0        2.365317    5.093351    2.233843
     36          6           0        1.028252    5.005740    2.621856
     37          6           0       -3.771803   -0.625091   -0.698658
     38          6           0       -2.724146   -0.314385   -1.550583
     39          6           0       -2.460631    1.028779   -1.795110
     40          6           0       -3.241765    2.006440   -1.188896
     41          6           0       -4.266219    1.591950   -0.353200
     42          6           0       -2.985838    3.451461   -1.430068
     43          1           0        3.187233   -1.085927   -2.334450
     44          1           0        2.212977    0.323139   -2.034523
     45          1           0        3.995249    1.262374    1.203013
     46          1           0        2.437573    0.504659    1.122497
     47          1           0        4.604140    1.244115   -2.081342
     48          1           0        5.515355    1.247147   -0.573173
     49          1           0        1.821889    1.938244   -0.892991
     50          1           0        3.391444    2.709030   -0.810120
     51          1           0        1.646230   -3.612970    1.735371
     52          1           0        6.334026   -1.042866   -0.954970
     53          1           0        5.396684   -1.158707   -2.447563
     54          1           0        0.116705   -5.002019    0.500883
     55          1           0        0.095086   -3.920328   -0.892119
     56          1           0        6.707889    0.744025   -3.393331
     57          1           0        7.748494   -0.598774   -2.892207
     58          1           0        7.631846    0.851284   -1.881617
     59          1           0        0.451697   -0.872041   -2.176492
     60          1           0        2.472158   -4.418478   -1.353588
     61          1           0        1.529981   -5.902440   -1.218252
     62          1           0        2.565302   -5.400186    0.125419
     63          1           0       -1.546920   -3.550809    0.482497
     64          1           0        1.217791   -1.062197    2.683296
     65          1           0        0.087630    2.319001    0.769813
     66          1           0        3.929953    4.258800    1.022652
     67          1           0       -0.687953    0.159243    3.655636
     68          1           0       -3.004302   -0.451678    3.050549
     69          1           0       -0.828779    3.937426    2.393730
     70          1           0        3.000652    5.871311    2.646992
     71          1           0        0.622604    5.715572    3.336743
     72          1           0       -4.456193   -2.130535    2.049389
     73          1           0       -2.126346   -1.081630   -2.027304
     74          1           0       -1.643816    1.294149   -2.460277
     75          1           0       -4.908817    2.309213    0.148145
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0871202      0.0645960      0.0459088
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2893.3894392681 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Simple Huckel Guess.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state of the initial guess is 1-A.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.388182118568     A.U. after   17 cycles
             Convg  =    0.4137D-08             -V/T =  0.9993

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.93596  -1.81350  -1.80897  -1.55596  -1.52528
 Alpha  occ. eigenvalues --   -1.48910  -1.47018  -1.45398  -1.43053  -1.38771
 Alpha  occ. eigenvalues --   -1.35726  -1.34335  -1.33231  -1.29726  -1.29561
 Alpha  occ. eigenvalues --   -1.27942  -1.23696  -1.23413  -1.18095  -1.17151
 Alpha  occ. eigenvalues --   -1.16880  -1.11658  -1.08982  -1.05543  -1.03674
 Alpha  occ. eigenvalues --   -0.98332  -0.96099  -0.94451  -0.90706  -0.90248
 Alpha  occ. eigenvalues --   -0.88596  -0.86772  -0.86002  -0.84079  -0.83435
 Alpha  occ. eigenvalues --   -0.81130  -0.78282  -0.76661  -0.75270  -0.73902
 Alpha  occ. eigenvalues --   -0.73709  -0.72707  -0.71404  -0.69340  -0.68516
 Alpha  occ. eigenvalues --   -0.67733  -0.66707  -0.65934  -0.65303  -0.63842
 Alpha  occ. eigenvalues --   -0.63690  -0.62782  -0.61001  -0.60828  -0.60470
 Alpha  occ. eigenvalues --   -0.59808  -0.59454  -0.59301  -0.58826  -0.58800
 Alpha  occ. eigenvalues --   -0.58576  -0.58390  -0.57845  -0.57100  -0.56902
 Alpha  occ. eigenvalues --   -0.56514  -0.56073  -0.55796  -0.55061  -0.54976
 Alpha  occ. eigenvalues --   -0.54654  -0.54564  -0.54445  -0.53854  -0.53355
 Alpha  occ. eigenvalues --   -0.52728  -0.52349  -0.51814  -0.51450  -0.51296
 Alpha  occ. eigenvalues --   -0.50621  -0.50454  -0.49652  -0.49502  -0.48790
 Alpha  occ. eigenvalues --   -0.48243  -0.47993  -0.47819  -0.47688  -0.47248
 Alpha  occ. eigenvalues --   -0.46764  -0.46656  -0.46010  -0.45713  -0.45274
 Alpha  occ. eigenvalues --   -0.45064  -0.44915  -0.44120  -0.44054  -0.43800
 Alpha  occ. eigenvalues --   -0.43489  -0.43255  -0.43002  -0.42413  -0.42140
 Alpha  occ. eigenvalues --   -0.41705  -0.40545  -0.36773  -0.36579  -0.36161
 Alpha  occ. eigenvalues --   -0.35978  -0.34838
 Alpha virt. eigenvalues --   -0.05954  -0.04804  -0.02999  -0.00780   0.00470
 Alpha virt. eigenvalues --    0.00620   0.00704   0.00951   0.03378   0.04202
 Alpha virt. eigenvalues --    0.05006   0.05232   0.06479   0.07741   0.08409
 Alpha virt. eigenvalues --    0.08683   0.08828   0.09063   0.09253   0.09497
 Alpha virt. eigenvalues --    0.09864   0.10020   0.10515   0.10520   0.11031
 Alpha virt. eigenvalues --    0.11087   0.11244   0.11530   0.11637   0.12093
 Alpha virt. eigenvalues --    0.12238   0.12602   0.12858   0.13009   0.13046
 Alpha virt. eigenvalues --    0.13430   0.13582   0.13639   0.13659   0.13925
 Alpha virt. eigenvalues --    0.14008   0.14109   0.14163   0.14386   0.14422
 Alpha virt. eigenvalues --    0.14523   0.14632   0.14711   0.14944   0.15187
 Alpha virt. eigenvalues --    0.15370   0.15383   0.15507   0.15522   0.15791
 Alpha virt. eigenvalues --    0.15877   0.15937   0.16135   0.16249   0.16420
 Alpha virt. eigenvalues --    0.16529   0.16627   0.16704   0.17219   0.17309
 Alpha virt. eigenvalues --    0.17756   0.17812   0.17874   0.17905   0.17940
 Alpha virt. eigenvalues --    0.18145   0.18213   0.18373   0.18906   0.19004
 Alpha virt. eigenvalues --    0.19229   0.19288   0.19492   0.19549   0.19658
 Alpha virt. eigenvalues --    0.19696   0.19802   0.19963   0.19981   0.20216
 Alpha virt. eigenvalues --    0.21271   0.21453   0.22141   0.23981
          Condensed to atoms (all electrons):
 Mulliken atomic charges:
              1
     1  S    2.618218
     2  F   -0.162505
     3  F   -0.153831
     4  F   -0.156293
     5  O   -0.262642
     6  O   -0.239322
     7  O   -0.294980
     8  O   -0.848765
     9  O   -0.862124
    10  N   -0.720113
    11  N   -0.064779
    12  C    0.125073
    13  C   -0.194936
    14  C   -0.175078
    15  C   -0.150914
    16  C    0.083470
    17  C   -0.222290
    18  C   -0.116531
    19  C   -0.005200
    20  C   -0.158651
    21  C    0.370656
    22  C   -0.152865
    23  C   -0.036501
    24  C   -0.082062
    25  C   -0.214658
    26  C   -0.209356
    27  C   -0.128638
    28  C   -0.129986
    29  C   -0.125071
    30  C   -0.123201
    31  C    0.021587
    32  C   -0.114648
    33  C   -0.160088
    34  C   -0.123806
    35  C   -0.125155
    36  C   -0.126737
    37  C   -0.632481
    38  C   -0.077606
    39  C   -0.065048
    40  C   -0.180007
    41  C   -0.033416
    42  C    0.482555
    43  H    0.118670
    44  H    0.109390
    45  H    0.110919
    46  H    0.098885
    47  H    0.091463
    48  H    0.097989
    49  H    0.077133
    50  H    0.089964
    51  H    0.128641
    52  H    0.107821
    53  H    0.076035
    54  H    0.084101
    55  H    0.095039
    56  H    0.066099
    57  H    0.077652
    58  H    0.073935
    59  H    0.214283
    60  H    0.066531
    61  H    0.071265
    62  H    0.082398
    63  H    0.166691
    64  H    0.139731
    65  H    0.127191
    66  H    0.131232
    67  H    0.137517
    68  H    0.133748
    69  H    0.132745
    70  H    0.132833
    71  H    0.132509
    72  H    0.246568
    73  H    0.177981
    74  H    0.153852
    75  H    0.177916
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  S    2.618218
     2  F   -0.162505
     3  F   -0.153831
     4  F   -0.156293
     5  O   -0.262642
     6  O   -0.025039
     7  O   -0.294980
     8  O   -0.848765
     9  O   -0.862124
    10  N   -0.473546
    11  N   -0.064779
    12  C    0.125073
    13  C    0.033124
    14  C    0.034726
    15  C    0.038538
    16  C    0.083470
    17  C   -0.222290
    18  C    0.050566
    19  C    0.123440
    20  C    0.025204
    21  C    0.370656
    22  C    0.026275
    23  C   -0.036501
    24  C   -0.082062
    25  C    0.003028
    26  C    0.010838
    27  C    0.038053
    28  C    0.009745
    29  C    0.002120
    30  C    0.008031
    31  C    0.021587
    32  C    0.022869
    33  C   -0.026340
    34  C    0.008939
    35  C    0.007677
    36  C    0.005772
    37  C   -0.632481
    38  C    0.100375
    39  C    0.088805
    40  C   -0.180007
    41  C    0.144500
    42  C    0.482555
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.4029    Y=              5.0413    Z=             -1.9091  Tot=              5.9020
 N-N= 2.893389439268D+03 E-N=-5.091768967976D+03  KE=-5.258692531483D+02
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.002295380    0.015616628    0.027660811
      2        9          -0.008714649   -0.011328291   -0.007884842
      3        9           0.005920394   -0.008268023   -0.004096404
      4        9          -0.002189017   -0.008906081    0.006173187
      5        8          -0.029808898   -0.004432807    0.010476850
      6        8          -0.003501346    0.001995884    0.002266523
      7        8          -0.024662698   -0.009953082    0.000433156
      8        8          -0.033344851    0.004040017    0.000868819
      9        8           0.020001582   -0.019775250    0.015724136
     10        7           0.017894929   -0.019924873   -0.034352999
     11        7          -0.008196804   -0.016825886   -0.004133100
     12        6           0.009363302    0.000038888    0.001072359
     13        6          -0.000674640    0.013920877    0.017896312
     14        6           0.005513647   -0.005272577   -0.019984258
     15        6          -0.012980927    0.026798396    0.002301941
     16        6           0.012424674   -0.015425858   -0.015027243
     17        6           0.003783785    0.011320869    0.011064310
     18        6           0.004996897   -0.008569397    0.029354630
     19        6           0.020462031   -0.003200510   -0.017593008
     20        6          -0.011333322   -0.023069054   -0.012053286
     21        6           0.047275359    0.001778848   -0.009879459
     22        6          -0.024801249   -0.002814785    0.001416463
     23        6          -0.010777551    0.010419902   -0.016188634
     24        6          -0.008731407    0.012115556   -0.007589036
     25        6           0.013836016    0.005333301    0.007228042
     26        6           0.013608513   -0.009817665    0.010486506
     27        6          -0.010346981    0.000545292    0.005971511
     28        6           0.008069563   -0.001411718    0.002942439
     29        6          -0.000425823   -0.006552109    0.005341779
     30        6           0.006258447   -0.003024484    0.005036337
     31        6           0.038388498    0.007755172   -0.003304064
     32        6           0.002706918    0.009434572   -0.006924179
     33        6          -0.011179157   -0.011489052    0.009283785
     34        6          -0.008730567   -0.001199992   -0.002152142
     35        6           0.005504557    0.006477322   -0.003184315
     36        6          -0.003180717    0.004940677   -0.005145345
     37        6           0.018246993    0.029166852    0.018694764
     38        6          -0.001247697   -0.007215500   -0.004114150
     39        6          -0.006735332   -0.000252523   -0.005819748
     40        6          -0.009427223    0.023527353   -0.006508428
     41        6           0.021419127    0.021691994    0.018478745
     42        6          -0.000850063   -0.010644750   -0.002006884
     43        1          -0.014138096    0.009207119   -0.014041959
     44        1           0.009046385   -0.017439607   -0.003287143
     45        1          -0.014305689   -0.006391312    0.006214614
     46        1           0.014544956    0.010829641    0.006155235
     47        1           0.009883408   -0.005635069   -0.011516420
     48        1          -0.006084940   -0.010167223    0.012735410
     49        1           0.013608767    0.010240396   -0.010926563
     50        1          -0.015839572   -0.006481682   -0.008341116
     51        1          -0.015473233    0.006846445    0.014682299
     52        1          -0.003490051    0.008845547    0.016611591
     53        1           0.010797776    0.010798262   -0.009545454
     54        1           0.008943479    0.008897427    0.012072004
     55        1           0.009275992   -0.011635665   -0.010604866
     56        1           0.006960821   -0.008178098   -0.012055396
     57        1          -0.009812312    0.012220187   -0.004877882
     58        1          -0.006631875   -0.010047641    0.010424835
     59        1          -0.000867086    0.001924311    0.002067882
     60        1          -0.006697204   -0.012190783   -0.008282488
     61        1           0.007198594    0.012955040   -0.007796921
     62        1          -0.009952772    0.002887550    0.012561359
     63        1          -0.000599579    0.011504358   -0.012082698
     64        1          -0.010223643   -0.001645726    0.000647001
     65        1           0.003996180    0.007088076   -0.003967357
     66        1          -0.008811529   -0.000037422   -0.003545532
     67        1          -0.001058644   -0.007177138    0.006468117
     68        1           0.007646667   -0.004814648    0.005169685
     69        1           0.009317601    0.000939819    0.002515535
     70        1          -0.005522606   -0.007202072    0.003537578
     71        1           0.003883009   -0.006264729    0.006484697
     72        1          -0.020222539    0.007063049   -0.014879831
     73        1          -0.008321224    0.012022126   -0.004526091
     74        1          -0.008212043   -0.005389659   -0.007331894
     75        1           0.009622074   -0.011115010    0.007029886
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.047275359 RMS     0.012016158

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.050538158 RMS     0.007698381
 Search for a local minimum.
 Step number   1 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
     Eigenvalues ---    0.00230   0.00290   0.00339   0.00437   0.00443
     Eigenvalues ---    0.00478   0.00496   0.00504   0.00668   0.00767
     Eigenvalues ---    0.00770   0.00779   0.00935   0.00994   0.01281
     Eigenvalues ---    0.01313   0.01322   0.01496   0.01521   0.01562
     Eigenvalues ---    0.01614   0.01720   0.01746   0.01881   0.01901
     Eigenvalues ---    0.01953   0.02014   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02161   0.02215   0.02231   0.02249
     Eigenvalues ---    0.02273   0.02294   0.02313   0.03464   0.03582
     Eigenvalues ---    0.03698   0.03817   0.04012   0.04084   0.04225
     Eigenvalues ---    0.04678   0.04774   0.04797   0.04915   0.04940
     Eigenvalues ---    0.05250   0.05280   0.05438   0.05476   0.05593
     Eigenvalues ---    0.05699   0.05705   0.05791   0.06426   0.08087
     Eigenvalues ---    0.08105   0.08119   0.08160   0.08422   0.09240
     Eigenvalues ---    0.09414   0.10312   0.10326   0.10362   0.10473
     Eigenvalues ---    0.10646   0.11997   0.12015   0.12074   0.12244
     Eigenvalues ---    0.12472   0.12737   0.14072   0.14525   0.15989
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16992   0.17900
     Eigenvalues ---    0.18543   0.18850   0.21779   0.21874   0.21875
     Eigenvalues ---    0.21898   0.21929   0.22000   0.22000   0.22000
     Eigenvalues ---    0.22067   0.22330   0.22508   0.23404   0.23479
     Eigenvalues ---    0.23486   0.23494   0.24571   0.24921   0.24975
     Eigenvalues ---    0.24997   0.24999   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25000   0.28135   0.28487   0.28631   0.28877
     Eigenvalues ---    0.29215   0.29900   0.29943   0.30196   0.30327
     Eigenvalues ---    0.30388   0.31614   0.31936   0.32406   0.33009
     Eigenvalues ---    0.33278   0.33759   0.33823   0.33866   0.33874
     Eigenvalues ---    0.33875   0.33964   0.34057   0.34082   0.34105
     Eigenvalues ---    0.34146   0.34147   0.34226   0.34264   0.34265
     Eigenvalues ---    0.34271   0.34273   0.34288   0.34340   0.34354
     Eigenvalues ---    0.34539   0.35161   0.35169   0.35188   0.35223
     Eigenvalues ---    0.35243   0.35259   0.35269   0.35270   0.35275
     Eigenvalues ---    0.35314   0.35612   0.35749   0.37148   0.41286
     Eigenvalues ---    0.42132   0.42234   0.42327   0.42421   0.43015
     Eigenvalues ---    0.43726   0.44793   0.46470   0.46472   0.46477
     Eigenvalues ---    0.46477   0.46480   0.46486   0.46489   0.46501
     Eigenvalues ---    0.47436   0.48097   0.49050   0.51082   0.51443
     Eigenvalues ---    0.51468   0.51650   0.52837   0.52942   0.53953
     Eigenvalues ---    0.54839   0.92338   0.95506   0.957791000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-6.34832996D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.670
 Iteration  1 RMS(Cart)=  0.16292531 RMS(Int)=  0.00188695
 Iteration  2 RMS(Cart)=  0.00739203 RMS(Int)=  0.00008122
 Iteration  3 RMS(Cart)=  0.00001588 RMS(Int)=  0.00008113
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008113
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.74194  -0.03280   0.00000  -0.02158  -0.02158   2.72036
    R2        2.74078  -0.03208   0.00000  -0.02105  -0.02105   2.71973
    R3        3.25565  -0.05054   0.00000  -0.08547  -0.08547   3.17018
    R4        3.34480  -0.00733   0.00000  -0.01404  -0.01404   3.33076
    R5        2.58236   0.01372   0.00000   0.01586   0.01586   2.59821
    R6        2.58412   0.01007   0.00000   0.01168   0.01168   2.59580
    R7        2.58436   0.01022   0.00000   0.01185   0.01185   2.59621
    R8        2.73795  -0.00612   0.00000  -0.01106  -0.01102   2.72692
    R9        2.56946   0.00352   0.00000   0.00426   0.00428   2.57374
   R10        2.60836  -0.00541   0.00000  -0.00654  -0.00654   2.60182
   R11        1.83708  -0.00286   0.00000  -0.00323  -0.00323   1.83385
   R12        2.31874   0.00299   0.00000   0.00203   0.00203   2.32077
   R13        2.69842  -0.01711   0.00000  -0.02407  -0.02407   2.67435
   R14        1.94351  -0.02580   0.00000  -0.03503  -0.03503   1.90848
   R15        2.55482   0.00792   0.00000   0.00814   0.00815   2.56297
   R16        2.55484  -0.00531   0.00000  -0.00622  -0.00621   2.54862
   R17        2.89072   0.00348   0.00000   0.00539   0.00530   2.89602
   R18        2.90261  -0.00037   0.00000  -0.00071  -0.00071   2.90190
   R19        2.89556   0.00383   0.00000   0.00722   0.00722   2.90278
   R20        2.82693   0.00433   0.00000   0.00666   0.00664   2.83357
   R21        2.07391   0.02131   0.00000   0.03542   0.03542   2.10934
   R22        2.06430   0.01888   0.00000   0.03094   0.03094   2.09524
   R23        2.88162  -0.00685   0.00000  -0.01267  -0.01267   2.86896
   R24        2.07629   0.01605   0.00000   0.02678   0.02678   2.10308
   R25        2.07153   0.01832   0.00000   0.03035   0.03035   2.10189
   R26        2.87574  -0.00146   0.00000  -0.00268  -0.00268   2.87306
   R27        2.07234   0.01524   0.00000   0.02527   0.02527   2.09761
   R28        2.07543   0.01708   0.00000   0.02846   0.02846   2.10389
   R29        2.53678   0.01246   0.00000   0.01410   0.01412   2.55090
   R30        2.83406  -0.00282   0.00000  -0.00488  -0.00488   2.82919
   R31        2.81028   0.00080   0.00000   0.00359   0.00361   2.81390
   R32        2.84857  -0.00893   0.00000  -0.01577  -0.01577   2.83279
   R33        2.06761   0.01957   0.00000   0.03223   0.03223   2.09983
   R34        2.07083   0.01838   0.00000   0.03042   0.03042   2.10125
   R35        2.91844  -0.01542   0.00000  -0.02997  -0.02997   2.88847
   R36        2.87196  -0.00993   0.00000  -0.01811  -0.01811   2.85386
   R37        2.07557   0.02163   0.00000   0.03605   0.03605   2.11162
   R38        2.87316  -0.00326   0.00000  -0.00596  -0.00596   2.86720
   R39        2.07085   0.01840   0.00000   0.03044   0.03044   2.10129
   R40        2.06885   0.01770   0.00000   0.02921   0.02921   2.09806
   R41        2.88077  -0.00895   0.00000  -0.01653  -0.01653   2.86424
   R42        2.07541   0.01692   0.00000   0.02819   0.02819   2.10360
   R43        2.07192   0.01689   0.00000   0.02799   0.02799   2.09991
   R44        2.63593   0.00525   0.00000   0.00697   0.00697   2.64289
   R45        2.63593   0.00571   0.00000   0.00648   0.00647   2.64240
   R46        2.63585   0.00404   0.00000   0.00526   0.00526   2.64111
   R47        2.63582   0.00450   0.00000   0.00584   0.00584   2.64166
   R48        2.06872   0.01609   0.00000   0.02655   0.02655   2.09528
   R49        2.06847   0.01634   0.00000   0.02694   0.02694   2.09541
   R50        2.06887   0.01583   0.00000   0.02613   0.02613   2.09500
   R51        2.06737   0.01578   0.00000   0.02598   0.02598   2.09335
   R52        2.06950   0.01659   0.00000   0.02740   0.02740   2.09690
   R53        2.06875   0.01611   0.00000   0.02658   0.02658   2.09533
   R54        2.63558   0.02273   0.00000   0.02990   0.02990   2.66548
   R55        2.04476   0.01617   0.00000   0.02575   0.02575   2.07050
   R56        2.63595   0.00276   0.00000   0.00242   0.00241   2.63836
   R57        2.05314   0.01007   0.00000   0.01623   0.01623   2.06937
   R58        2.63595   0.00171   0.00000   0.00217   0.00217   2.63812
   R59        2.05415   0.00895   0.00000   0.01445   0.01445   2.06860
   R60        2.63600   0.00162   0.00000   0.00206   0.00206   2.63806
   R61        2.05371   0.00940   0.00000   0.01516   0.01516   2.06887
   R62        2.63600   0.01905   0.00000   0.02494   0.02494   2.66094
   R63        2.63608  -0.00033   0.00000  -0.00073  -0.00073   2.63535
   R64        2.05241   0.00971   0.00000   0.01564   0.01564   2.06805
   R65        2.05401   0.01037   0.00000   0.01673   0.01673   2.07074
   R66        2.63585   0.00152   0.00000   0.00180   0.00179   2.63765
   R67        2.05257   0.00969   0.00000   0.01561   0.01561   2.06818
   R68        2.63613   0.00136   0.00000   0.00160   0.00159   2.63773
   R69        2.05239   0.00974   0.00000   0.01568   0.01568   2.06807
   R70        2.05231   0.00982   0.00000   0.01581   0.01581   2.06812
   R71        2.61841   0.02312   0.00000   0.02824   0.02825   2.64666
   R72        2.62755   0.01574   0.00000   0.02013   0.02013   2.64768
   R73        2.04692   0.01504   0.00000   0.02401   0.02401   2.07094
   R74        2.62766   0.01415   0.00000   0.01834   0.01833   2.64599
   R75        2.05282   0.01207   0.00000   0.01945   0.01945   2.07227
   R76        2.61827   0.03279   0.00000   0.04053   0.04052   2.65880
   R77        2.81039   0.04032   0.00000   0.06737   0.06737   2.87776
   R78        2.05168   0.01626   0.00000   0.02615   0.02615   2.07783
    A1        2.09036  -0.00312   0.00000  -0.01362  -0.01360   2.07676
    A2        1.90226  -0.00354   0.00000  -0.00821  -0.00836   1.89390
    A3        1.86515   0.00550   0.00000   0.01790   0.01792   1.88307
    A4        1.92067   0.00241   0.00000   0.00574   0.00575   1.92642
    A5        1.88078  -0.00397   0.00000  -0.00968  -0.00969   1.87109
    A6        1.77784   0.00404   0.00000   0.01263   0.01259   1.79042
    A7        2.12543  -0.01152   0.00000  -0.03186  -0.03181   2.09361
    A8        1.88744  -0.00108   0.00000  -0.00324  -0.00324   1.88420
    A9        2.07312   0.01419   0.00000   0.03607   0.03574   2.10886
   A10        2.02240  -0.00195   0.00000   0.00376   0.00350   2.02589
   A11        2.00507  -0.00776   0.00000  -0.01465  -0.01512   1.98995
   A12        2.03098   0.01024   0.00000   0.01948   0.01949   2.05047
   A13        1.91124   0.00374   0.00000   0.01056   0.01064   1.92189
   A14        1.89889  -0.00324   0.00000  -0.01669  -0.01669   1.88220
   A15        1.86054  -0.00304   0.00000  -0.01013  -0.01011   1.85043
   A16        1.96979   0.00015   0.00000   0.00587   0.00577   1.97556
   A17        1.91715  -0.00151   0.00000  -0.00157  -0.00158   1.91557
   A18        1.90295   0.00370   0.00000   0.01088   0.01083   1.91378
   A19        1.92444   0.00511   0.00000   0.00996   0.00989   1.93433
   A20        1.93021  -0.00618   0.00000  -0.01720  -0.01725   1.91296
   A21        1.96872  -0.00317   0.00000  -0.01619  -0.01624   1.95248
   A22        1.84565   0.00380   0.00000   0.01577   0.01586   1.86151
   A23        1.95364  -0.00293   0.00000  -0.00401  -0.00395   1.94969
   A24        1.83531   0.00351   0.00000   0.01322   0.01304   1.84835
   A25        1.93732   0.01212   0.00000   0.02740   0.02748   1.96480
   A26        1.91654  -0.00510   0.00000  -0.01628  -0.01620   1.90034
   A27        1.93457  -0.00495   0.00000  -0.01196  -0.01205   1.92252
   A28        1.93128  -0.00493   0.00000  -0.01462  -0.01449   1.91679
   A29        1.91935  -0.00263   0.00000  -0.00213  -0.00210   1.91726
   A30        1.82171   0.00475   0.00000   0.01614   0.01607   1.83778
   A31        1.93610   0.01029   0.00000   0.02427   0.02429   1.96040
   A32        1.94247  -0.00630   0.00000  -0.02339  -0.02340   1.91907
   A33        1.92042  -0.00403   0.00000  -0.01000  -0.01026   1.91016
   A34        1.92745  -0.00275   0.00000  -0.00657  -0.00639   1.92105
   A35        1.87072  -0.00042   0.00000   0.00781   0.00783   1.87854
   A36        1.86395   0.00308   0.00000   0.00827   0.00812   1.87207
   A37        2.03029   0.00818   0.00000   0.01773   0.01775   2.04804
   A38        2.12159  -0.00301   0.00000  -0.00616  -0.00615   2.11545
   A39        2.13126  -0.00517   0.00000  -0.01152  -0.01156   2.11970
   A40        2.16973   0.00913   0.00000   0.01796   0.01796   2.18769
   A41        2.08062  -0.00791   0.00000  -0.01389  -0.01389   2.06673
   A42        2.03204  -0.00121   0.00000  -0.00412  -0.00412   2.02792
   A43        1.94221  -0.00411   0.00000  -0.01111  -0.01112   1.93109
   A44        1.95790  -0.00243   0.00000  -0.01071  -0.01066   1.94724
   A45        1.94921  -0.00204   0.00000  -0.01206  -0.01207   1.93714
   A46        1.86539   0.00478   0.00000   0.01821   0.01813   1.88352
   A47        1.89197   0.00262   0.00000   0.00739   0.00723   1.89921
   A48        1.85245   0.00189   0.00000   0.01099   0.01080   1.86325
   A49        1.93128   0.00030   0.00000   0.00047   0.00047   1.93175
   A50        1.93734   0.00241   0.00000   0.00712   0.00713   1.94447
   A51        1.93482  -0.00379   0.00000  -0.01823  -0.01822   1.91660
   A52        1.97695  -0.00219   0.00000  -0.00331  -0.00332   1.97364
   A53        1.84985   0.00186   0.00000   0.00676   0.00674   1.85659
   A54        1.82915   0.00123   0.00000   0.00656   0.00658   1.83573
   A55        1.93624  -0.00175   0.00000  -0.00414  -0.00410   1.93213
   A56        1.94331  -0.00277   0.00000  -0.01274  -0.01274   1.93057
   A57        1.94238  -0.00125   0.00000  -0.00827  -0.00828   1.93410
   A58        1.86965   0.00407   0.00000   0.01702   0.01698   1.88663
   A59        1.89364   0.00188   0.00000   0.00783   0.00778   1.90142
   A60        1.87575   0.00018   0.00000   0.00186   0.00166   1.87740
   A61        2.11810  -0.03852   0.00000  -0.08343  -0.08348   2.03462
   A62        2.04657   0.01575   0.00000   0.03567   0.03568   2.08225
   A63        2.11837   0.02272   0.00000   0.04749   0.04741   2.16578
   A64        1.97473  -0.00627   0.00000  -0.01636  -0.01635   1.95838
   A65        1.90884  -0.00022   0.00000  -0.00524  -0.00515   1.90369
   A66        1.96494  -0.00293   0.00000  -0.01668  -0.01659   1.94835
   A67        1.86608   0.00374   0.00000   0.01402   0.01389   1.87997
   A68        1.87677   0.00568   0.00000   0.01869   0.01845   1.89522
   A69        1.86688   0.00073   0.00000   0.00861   0.00832   1.87520
   A70        2.09458   0.00751   0.00000   0.01651   0.01648   2.11106
   A71        2.09405  -0.00648   0.00000  -0.01340  -0.01342   2.08063
   A72        2.09456  -0.00103   0.00000  -0.00311  -0.00313   2.09142
   A73        2.09465   0.00151   0.00000   0.00303   0.00303   2.09768
   A74        2.09408   0.00022   0.00000   0.00027   0.00027   2.09434
   A75        2.09446  -0.00173   0.00000  -0.00330  -0.00330   2.09116
   A76        1.93776  -0.00099   0.00000  -0.00300  -0.00301   1.93475
   A77        1.92457  -0.00154   0.00000  -0.00433  -0.00434   1.92024
   A78        1.93916  -0.00186   0.00000  -0.00584  -0.00585   1.93330
   A79        1.88495   0.00157   0.00000   0.00522   0.00522   1.89017
   A80        1.89056   0.00125   0.00000   0.00321   0.00319   1.89375
   A81        1.88506   0.00178   0.00000   0.00539   0.00538   1.89043
   A82        1.95635  -0.00391   0.00000  -0.01260  -0.01265   1.94371
   A83        1.91698  -0.00172   0.00000  -0.00385  -0.00386   1.91312
   A84        1.93864  -0.00149   0.00000  -0.00494  -0.00498   1.93366
   A85        1.87249   0.00332   0.00000   0.01081   0.01079   1.88329
   A86        1.89569   0.00180   0.00000   0.00300   0.00293   1.89862
   A87        1.88097   0.00244   0.00000   0.00899   0.00899   1.88996
   A88        2.09430  -0.00113   0.00000  -0.00020  -0.00017   2.09412
   A89        2.12948  -0.00305   0.00000  -0.01073  -0.01074   2.11874
   A90        2.05878   0.00418   0.00000   0.01096   0.01094   2.06972
   A91        2.09427   0.00416   0.00000   0.00621   0.00621   2.10048
   A92        2.11305  -0.00460   0.00000  -0.01067  -0.01066   2.10238
   A93        2.07578   0.00044   0.00000   0.00445   0.00446   2.08023
   A94        2.09446   0.00029   0.00000   0.00088   0.00088   2.09534
   A95        2.10696  -0.00155   0.00000  -0.00464  -0.00464   2.10231
   A96        2.08176   0.00126   0.00000   0.00376   0.00376   2.08553
   A97        2.09433   0.00040   0.00000   0.00114   0.00114   2.09547
   A98        2.10633  -0.00161   0.00000  -0.00480  -0.00480   2.10153
   A99        2.08253   0.00121   0.00000   0.00366   0.00366   2.08618
   A100       2.09448  -0.00122   0.00000  -0.00412  -0.00418   2.09030
   A101       2.09415   0.00495   0.00000   0.00907   0.00901   2.10316
   A102       2.09455  -0.00372   0.00000  -0.00494  -0.00495   2.08960
   A103       2.09440   0.00388   0.00000   0.00641   0.00642   2.10081
   A104       2.09437  -0.00162   0.00000  -0.00225  -0.00225   2.09212
   A105       2.09442  -0.00226   0.00000  -0.00417  -0.00417   2.09025
   A106       2.09430  -0.00215   0.00000  -0.00438  -0.00437   2.08993
   A107       2.10583   0.00178   0.00000   0.00431   0.00429   2.11012
   A108       2.08306   0.00037   0.00000   0.00008   0.00006   2.08312
   A109       2.09434   0.00063   0.00000   0.00118   0.00117   2.09551
   A110       2.09386  -0.00043   0.00000  -0.00094  -0.00094   2.09292
   A111       2.09498  -0.00020   0.00000  -0.00023  -0.00023   2.09475
   A112       2.09440   0.00050   0.00000   0.00088   0.00088   2.09528
   A113       2.09454  -0.00039   0.00000  -0.00086  -0.00086   2.09368
   A114       2.09425  -0.00011   0.00000  -0.00002  -0.00002   2.09423
   A115       2.09438  -0.00009   0.00000  -0.00078  -0.00078   2.09360
   A116       2.09435   0.00004   0.00000   0.00038   0.00038   2.09473
   A117       2.09445   0.00005   0.00000   0.00041   0.00041   2.09486
   A118       1.97311   0.01113   0.00000   0.02437   0.02436   1.99747
   A119       2.14518  -0.00514   0.00000  -0.01042  -0.01043   2.13475
   A120       2.16489  -0.00599   0.00000  -0.01394  -0.01394   2.15095
   A121       2.05786   0.00392   0.00000   0.01007   0.01007   2.06793
   A122       2.12828  -0.00451   0.00000  -0.01268  -0.01269   2.11559
   A123       2.09699   0.00059   0.00000   0.00261   0.00261   2.09960
   A124       2.08985  -0.00535   0.00000  -0.01024  -0.01025   2.07960
   A125       2.07850   0.00485   0.00000   0.01163   0.01164   2.09014
   A126       2.11484   0.00050   0.00000  -0.00139  -0.00139   2.11345
   A127       2.05781   0.00119   0.00000   0.00428   0.00426   2.06207
   A128       2.11273   0.00331   0.00000   0.00621   0.00622   2.11895
   A129       2.11265  -0.00450   0.00000  -0.01049  -0.01048   2.10217
   A130       2.16498  -0.00401   0.00000  -0.00964  -0.00965   2.15533
   A131       2.00230   0.00312   0.00000   0.00817   0.00817   2.01047
   A132       2.11591   0.00089   0.00000   0.00147   0.00148   2.11738
   A133       1.83890  -0.00851   0.00000  -0.01698  -0.01710   1.82179
   A134       1.83904  -0.00836   0.00000  -0.01656  -0.01669   1.82235
   A135       1.96837   0.01323   0.00000   0.02972   0.02957   1.99794
   A136       1.83138  -0.00543   0.00000  -0.01409  -0.01408   1.81729
   A137       1.98600   0.00329   0.00000   0.00630   0.00623   1.99223
   A138       1.98568   0.00312   0.00000   0.00596   0.00590   1.99158
    D1       -2.89383  -0.00731   0.00000  -0.04386  -0.04396  -2.93779
    D2       -0.39577  -0.00338   0.00000  -0.01050  -0.01033  -0.40610
    D3        1.06461  -0.00217   0.00000  -0.02352  -0.02364   1.04097
    D4       -2.72052   0.00176   0.00000   0.00985   0.00999  -2.71053
    D5       -0.92694  -0.00061   0.00000  -0.02102  -0.02120  -0.94814
    D6        1.57111   0.00332   0.00000   0.01234   0.01244   1.58355
    D7        0.77384   0.00109   0.00000   0.00712   0.00717   0.78101
    D8       -2.36877   0.00190   0.00000   0.01397   0.01409  -2.35469
    D9        3.04160  -0.00173   0.00000  -0.00420  -0.00423   3.03737
   D10       -0.10102  -0.00092   0.00000   0.00265   0.00269  -0.09833
   D11       -1.22067   0.00127   0.00000   0.00425   0.00412  -1.21655
   D12        1.91990   0.00208   0.00000   0.01109   0.01104   1.93094
   D13       -0.77975   0.00075   0.00000  -0.00128  -0.00110  -0.78085
   D14        1.38055   0.00123   0.00000   0.00193   0.00194   1.38249
   D15       -2.85281   0.00228   0.00000   0.00069   0.00090  -2.85191
   D16       -2.91154  -0.00108   0.00000  -0.00829  -0.00750  -2.91904
   D17        0.24800   0.00121   0.00000   0.00823   0.00819   0.25619
   D18        0.04651   0.00043   0.00000   0.00029   0.00024   0.04675
   D19       -3.10499   0.00038   0.00000   0.00620   0.00625  -3.09874
   D20       -1.04606   0.00250   0.00000   0.01660   0.01646  -1.02960
   D21        2.09435   0.00469   0.00000   0.03447   0.03439   2.12874
   D22        2.73294  -0.00335   0.00000  -0.02272  -0.02264   2.71030
   D23       -0.40983  -0.00115   0.00000  -0.00485  -0.00471  -0.41454
   D24        3.14048   0.00173   0.00000   0.01372   0.01378  -3.12893
   D25       -0.00007   0.00090   0.00000   0.00678   0.00678   0.00671
   D26        0.00007  -0.00035   0.00000  -0.00261  -0.00264  -0.00257
   D27       -3.14113  -0.00057   0.00000  -0.00432  -0.00436   3.13769
   D28        0.84734   0.00374   0.00000   0.01076   0.01071   0.85805
   D29       -1.18773  -0.00029   0.00000  -0.00426  -0.00420  -1.19193
   D30        3.04565   0.00146   0.00000   0.00096   0.00089   3.04654
   D31       -1.27071   0.00513   0.00000   0.02062   0.02058  -1.25013
   D32        2.97741   0.00110   0.00000   0.00560   0.00566   2.98307
   D33        0.92760   0.00285   0.00000   0.01082   0.01075   0.93835
   D34        2.88499   0.00136   0.00000   0.00374   0.00374   2.88873
   D35        0.84992  -0.00267   0.00000  -0.01128  -0.01118   0.83875
   D36       -1.19988  -0.00092   0.00000  -0.00605  -0.00609  -1.20597
   D37       -3.14038  -0.00364   0.00000  -0.01934  -0.01935   3.12345
   D38        1.00173  -0.00207   0.00000  -0.00813  -0.00809   0.99364
   D39       -1.00199  -0.00201   0.00000  -0.01133  -0.01139  -1.01338
   D40       -1.01534  -0.00108   0.00000  -0.01382  -0.01386  -1.02921
   D41        3.12677   0.00049   0.00000  -0.00261  -0.00260   3.12417
   D42        1.12305   0.00055   0.00000  -0.00582  -0.00590   1.11715
   D43        1.12012  -0.00026   0.00000  -0.00406  -0.00401   1.11610
   D44       -1.02096   0.00131   0.00000   0.00715   0.00725  -1.01371
   D45       -3.02468   0.00137   0.00000   0.00394   0.00395  -3.02073
   D46        0.64543   0.00345   0.00000   0.02025   0.02032   0.66575
   D47        2.79893   0.00280   0.00000   0.01250   0.01246   2.81139
   D48       -1.42162   0.00013   0.00000   0.00182   0.00196  -1.41967
   D49       -1.42377   0.00155   0.00000   0.01432   0.01428  -1.40949
   D50        0.72973   0.00090   0.00000   0.00657   0.00642   0.73615
   D51        2.79236  -0.00177   0.00000  -0.00411  -0.00408   2.78828
   D52        2.69256  -0.00011   0.00000   0.00072   0.00073   2.69329
   D53       -1.43712  -0.00077   0.00000  -0.00703  -0.00713  -1.44425
   D54        0.62551  -0.00344   0.00000  -0.01771  -0.01763   0.60788
   D55        2.64635   0.00191   0.00000   0.00822   0.00818   2.65452
   D56       -0.48528   0.00195   0.00000   0.00224   0.00211  -0.48316
   D57       -1.54976  -0.00051   0.00000   0.00226   0.00230  -1.54745
   D58        1.60181  -0.00047   0.00000  -0.00373  -0.00376   1.59804
   D59        0.43955   0.00436   0.00000   0.02488   0.02492   0.46447
   D60       -2.69207   0.00440   0.00000   0.01889   0.01885  -2.67321
   D61        3.13157   0.00194   0.00000   0.01477   0.01479  -3.13683
   D62        1.04262   0.00034   0.00000   0.00650   0.00653   1.04915
   D63       -1.03464   0.00099   0.00000   0.00804   0.00811  -1.02653
   D64       -1.01909   0.00038   0.00000   0.00278   0.00275  -1.01635
   D65       -3.10804  -0.00122   0.00000  -0.00549  -0.00551  -3.11355
   D66        1.09788  -0.00058   0.00000  -0.00394  -0.00393   1.09395
   D67        0.98438   0.00178   0.00000   0.01273   0.01268   0.99706
   D68       -1.10457   0.00018   0.00000   0.00446   0.00442  -1.10014
   D69        3.10136   0.00082   0.00000   0.00600   0.00600   3.10736
   D70        3.12464  -0.00184   0.00000  -0.01155  -0.01160   3.11304
   D71       -1.07799   0.00030   0.00000  -0.00124  -0.00132  -1.07931
   D72        1.01437  -0.00219   0.00000  -0.01305  -0.01309   1.00128
   D73        0.96253   0.00093   0.00000   0.00599   0.00598   0.96851
   D74        3.04308   0.00307   0.00000   0.01630   0.01627   3.05935
   D75       -1.14774   0.00059   0.00000   0.00449   0.00450  -1.14325
   D76       -1.06165  -0.00104   0.00000  -0.00480  -0.00472  -1.06637
   D77        1.01890   0.00110   0.00000   0.00551   0.00556   1.02447
   D78        3.11126  -0.00139   0.00000  -0.00630  -0.00621   3.10505
   D79        0.00368   0.00088   0.00000   0.00278   0.00285   0.00652
   D80        3.10093   0.00120   0.00000   0.00136   0.00137   3.10231
   D81        3.13478   0.00090   0.00000   0.00921   0.00928  -3.13912
   D82       -0.05115   0.00122   0.00000   0.00779   0.00780  -0.04334
   D83        1.12511  -0.00022   0.00000   0.00082   0.00078   1.12589
   D84       -1.08541   0.00060   0.00000  -0.00058  -0.00063  -1.08604
   D85       -3.11083  -0.00008   0.00000  -0.00184  -0.00185  -3.11267
   D86       -1.97327  -0.00036   0.00000   0.00244   0.00247  -1.97080
   D87        2.09940   0.00046   0.00000   0.00104   0.00106   2.10045
   D88        0.07398  -0.00022   0.00000  -0.00022  -0.00016   0.07382
   D89        0.20468  -0.00278   0.00000  -0.01326  -0.01330   0.19138
   D90       -2.91896   0.00018   0.00000   0.00470   0.00508  -2.91388
   D91       -2.97780  -0.00221   0.00000  -0.01398  -0.01405  -2.99185
   D92        0.18174   0.00075   0.00000   0.00398   0.00433   0.18607
   D93       -1.57076  -0.00033   0.00000  -0.00273  -0.00272  -1.57348
   D94        1.57080  -0.00022   0.00000  -0.00179  -0.00177   1.56903
   D95        0.57232  -0.00270   0.00000  -0.01077  -0.01088   0.56144
   D96       -2.56931  -0.00259   0.00000  -0.00982  -0.00993  -2.57923
   D97        2.56235   0.00313   0.00000   0.01460   0.01470   2.57704
   D98       -0.57928   0.00324   0.00000   0.01555   0.01565  -0.56363
   D99        0.96412  -0.00122   0.00000  -0.00489  -0.00486   0.95926
   D100       3.04211  -0.00067   0.00000  -0.00125  -0.00124   3.04087
   D101      -1.16830  -0.00175   0.00000  -0.00446  -0.00453  -1.17282
   D102      -3.13071   0.00055   0.00000   0.00243   0.00246  -3.12825
   D103      -1.05272   0.00111   0.00000   0.00607   0.00608  -1.04664
   D104       1.02005   0.00003   0.00000   0.00286   0.00280   1.02285
   D105      -1.13468   0.00205   0.00000   0.01269   0.01274  -1.12194
   D106       0.94331   0.00260   0.00000   0.01633   0.01636   0.95967
   D107       3.01608   0.00152   0.00000   0.01313   0.01308   3.02916
   D108       2.15607   0.00278   0.00000   0.02190   0.02190   2.17797
   D109      -0.98501   0.00122   0.00000   0.00856   0.00854  -0.97647
   D110      -0.02903   0.00214   0.00000   0.01816   0.01816  -0.01086
   D111       3.11307   0.00059   0.00000   0.00481   0.00480   3.11787
   D112      -2.03744   0.00026   0.00000   0.00778   0.00780  -2.02964
   D113       1.10466  -0.00130   0.00000  -0.00556  -0.00556   1.09910
   D114      -1.05764   0.00009   0.00000   0.00145   0.00144  -1.05620
   D115       3.13708  -0.00023   0.00000  -0.00033  -0.00033   3.13675
   D116       1.04757  -0.00025   0.00000  -0.00046  -0.00046   1.04711
   D117       3.10128   0.00193   0.00000   0.00866   0.00871   3.10999
   D118       1.01281   0.00161   0.00000   0.00689   0.00694   1.01975
   D119      -1.07670   0.00159   0.00000   0.00675   0.00680  -1.06989
   D120       1.08117  -0.00134   0.00000  -0.00630  -0.00635   1.07482
   D121      -1.00730  -0.00166   0.00000  -0.00807  -0.00812  -1.01542
   D122      -3.09681  -0.00168   0.00000  -0.00821  -0.00826  -3.10507
   D123      -1.18046   0.00145   0.00000   0.00795   0.00796  -1.17250
   D124       3.02293   0.00095   0.00000   0.00502   0.00504   3.02796
   D125       0.94377  -0.00005   0.00000  -0.00058  -0.00053   0.94324
   D126       3.00023   0.00300   0.00000   0.01490   0.01500   3.01523
   D127       0.92043   0.00249   0.00000   0.01196   0.01207   0.93250
   D128      -1.15872   0.00150   0.00000   0.00637   0.00650  -1.15222
   D129       1.00049  -0.00238   0.00000  -0.01080  -0.01096   0.98953
   D130      -1.07931  -0.00289   0.00000  -0.01374  -0.01388  -1.09320
   D131       3.12472  -0.00388   0.00000  -0.01933  -0.01945   3.10527
   D132      -3.14085  -0.00134   0.00000  -0.01110  -0.01121   3.13112
   D133       0.03966  -0.00151   0.00000  -0.01222  -0.01231   0.02735
   D134       0.00023   0.00022   0.00000   0.00224   0.00222   0.00246
   D135      -3.10244   0.00004   0.00000   0.00112   0.00112  -3.10131
   D136       3.14103   0.00121   0.00000   0.01026   0.01014  -3.13202
   D137      -0.01502   0.00125   0.00000   0.01038   0.01028  -0.00474
   D138      -0.00006  -0.00035   0.00000  -0.00309  -0.00307  -0.00313
   D139       3.12708  -0.00031   0.00000  -0.00297  -0.00293   3.12415
   D140      -3.14153   0.00022   0.00000   0.00178   0.00178  -3.13974
   D141       0.00230   0.00010   0.00000   0.00080   0.00080   0.00310
   D142       0.00010   0.00011   0.00000   0.00084   0.00084   0.00093
   D143      -3.13926  -0.00002   0.00000  -0.00015  -0.00015  -3.13941
   D144      -3.14157  -0.00021   0.00000  -0.00168  -0.00168   3.13994
   D145      -0.00230  -0.00007   0.00000  -0.00056  -0.00056  -0.00286
   D146      -0.00001  -0.00010   0.00000  -0.00073  -0.00073  -0.00074
   D147       3.13926   0.00005   0.00000   0.00038   0.00038   3.13964
   D148       3.14023   0.00228   0.00000   0.01800   0.01793  -3.12502
   D149      -0.00018   0.00008   0.00000   0.00013   0.00013  -0.00005
   D150      -0.03873   0.00229   0.00000   0.01861   0.01853  -0.02020
   D151       3.10405   0.00009   0.00000   0.00073   0.00072   3.10478
   D152      -0.00018   0.00019   0.00000   0.00156   0.00155   0.00137
   D153       3.14076  -0.00023   0.00000  -0.00181  -0.00180   3.13896
   D154      -3.12762   0.00019   0.00000   0.00157   0.00153  -3.12609
   D155       0.01332  -0.00023   0.00000  -0.00180  -0.00182   0.01150
   D156      -0.00002  -0.00006   0.00000  -0.00045  -0.00045  -0.00048
   D157       3.14159  -0.00022   0.00000  -0.00175  -0.00175   3.13984
   D158       3.13937   0.00006   0.00000   0.00051   0.00051   3.13988
   D159      -0.00220  -0.00010   0.00000  -0.00079  -0.00079  -0.00299
   D160      -0.00015   0.00003   0.00000   0.00024   0.00024   0.00009
   D161       3.14108   0.00009   0.00000   0.00069   0.00069  -3.14142
   D162      -3.13946  -0.00011   0.00000  -0.00085  -0.00085  -3.14030
   D163       0.00177  -0.00005   0.00000  -0.00040  -0.00040   0.00137
   D164      -3.14047  -0.00244   0.00000  -0.01952  -0.01958   3.12314
   D165      -0.00118  -0.00130   0.00000  -0.01055  -0.01059  -0.01177
   D166      -0.00006  -0.00024   0.00000  -0.00165  -0.00165  -0.00171
   D167       3.13922   0.00089   0.00000   0.00731   0.00734  -3.13662
   D168       0.00024   0.00011   0.00000   0.00081   0.00082   0.00106
   D169      -3.13908  -0.00101   0.00000  -0.00804  -0.00803   3.13607
   D170      -3.14070   0.00053   0.00000   0.00418   0.00417  -3.13653
   D171       0.00317  -0.00060   0.00000  -0.00468  -0.00469  -0.00152
   D172      -0.00014  -0.00001   0.00000  -0.00004  -0.00004  -0.00017
   D173      -3.14147  -0.00007   0.00000  -0.00056  -0.00056   3.14115
   D174       3.14144   0.00016   0.00000   0.00126   0.00126  -3.14049
   D175       0.00010   0.00009   0.00000   0.00074   0.00074   0.00083
   D176       0.00022   0.00002   0.00000   0.00014   0.00014   0.00036
   D177       3.14156   0.00008   0.00000   0.00066   0.00066  -3.14096
   D178      -3.14100  -0.00004   0.00000  -0.00030  -0.00030  -3.14131
   D179       0.00033   0.00003   0.00000   0.00022   0.00022   0.00056
   D180      -3.14039  -0.00166   0.00000  -0.01321  -0.01313   3.12966
   D181       0.01237  -0.00160   0.00000  -0.01268  -0.01260  -0.00023
   D182       0.00006  -0.00075   0.00000  -0.00559  -0.00558  -0.00551
   D183      -3.13036  -0.00069   0.00000  -0.00505  -0.00505  -3.13541
   D184      -0.00004   0.00002   0.00000   0.00004   0.00008   0.00004
   D185      -3.14126   0.00034   0.00000   0.00254   0.00256  -3.13870
   D186       3.13059  -0.00008   0.00000  -0.00059  -0.00054   3.13004
   D187      -0.01063   0.00024   0.00000   0.00191   0.00193  -0.00870
   D188       0.00004   0.00048   0.00000   0.00370   0.00369   0.00373
   D189      -3.14139   0.00047   0.00000   0.00366   0.00363  -3.13777
   D190       3.14125   0.00015   0.00000   0.00115   0.00118  -3.14076
   D191      -0.00019   0.00014   0.00000   0.00110   0.00112   0.00094
   D192      -0.00005  -0.00032   0.00000  -0.00248  -0.00251  -0.00256
   D193       3.14112  -0.00009   0.00000  -0.00065  -0.00068   3.14044
   D194       3.14138  -0.00031   0.00000  -0.00243  -0.00245   3.13893
   D195      -0.00063  -0.00008   0.00000  -0.00061  -0.00062  -0.00125
   D196       0.00002  -0.00008   0.00000  -0.00086  -0.00086  -0.00083
   D197       2.09339   0.00106   0.00000   0.00370   0.00376   2.09715
   D198      -2.09329  -0.00128   0.00000  -0.00571  -0.00576  -2.09905
   D199      -3.14141  -0.00009   0.00000  -0.00091  -0.00092   3.14086
   D200      -1.04804   0.00105   0.00000   0.00366   0.00370  -1.04434
   D201       1.04847  -0.00129   0.00000  -0.00576  -0.00582   1.04265
         Item               Value     Threshold  Converged?
 Maximum Force            0.050538     0.000450     NO 
 RMS     Force            0.007698     0.000300     NO 
 Maximum Displacement     0.839816     0.001800     NO 
 RMS     Displacement     0.167853     0.001200     NO 
 Predicted change in Energy=-3.114885D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -4.298927   -2.297446   -0.067462
      2          9           0       -2.375843    3.701327   -2.559277
      3          9           0       -4.462268    4.066754   -2.081038
      4          9           0       -2.953630    4.236301   -0.534884
      5          8           0        4.367340   -1.209973    0.081604
      6          8           0        0.488959   -1.377542   -1.474332
      7          8           0        3.978986   -2.976783    1.341492
      8          8           0       -5.730412   -2.440267   -0.014864
      9          8           0       -3.541048   -3.176467   -0.918518
     10          7           0       -3.701185   -2.342728    1.499366
     11          7           0       -4.675117    0.304039    0.056708
     12          6           0        3.852706   -0.054239   -0.612482
     13          6           0        2.772069   -0.478226   -1.613005
     14          6           0        3.344240    0.939898    0.441689
     15          6           0        5.045804    0.555010   -1.364075
     16          6           0        1.766777   -1.380192   -0.961676
     17          6           0        2.097429   -2.161237    0.088471
     18          6           0        2.798519    2.215230   -0.175245
     19          6           0        1.167696   -3.093515    0.801135
     20          6           0        5.969684   -0.507012   -1.938566
     21          6           0        3.509683   -2.153425    0.560430
     22          6           0        0.707346   -4.213947   -0.131102
     23          6           0        0.021270   -2.346773    1.440492
     24          6           0        2.321239    3.155535    0.890203
     25          6           0        7.111320    0.133303   -2.705854
     26          6           0        1.872919   -4.961755   -0.747172
     27          6           0       -1.305537   -2.685598    1.156330
     28          6           0        0.297666   -1.312818    2.340370
     29          6           0        0.996794    3.101664    1.333229
     30          6           0        3.201476    4.090420    1.442753
     31          6           0       -2.360533   -1.982755    1.774831
     32          6           0       -0.743956   -0.614355    2.953912
     33          6           0       -2.071128   -0.941294    2.677258
     34          6           0        0.554696    3.980161    2.324039
     35          6           0        2.757915    4.968054    2.433624
     36          6           0        1.434639    4.913442    2.874399
     37          6           0       -3.937482   -0.646799   -0.568797
     38          6           0       -2.971299   -0.353780   -1.539457
     39          6           0       -2.759076    0.986648   -1.887701
     40          6           0       -3.514991    1.982896   -1.257906
     41          6           0       -4.458836    1.588842   -0.291751
     42          6           0       -3.330065    3.455133   -1.600508
     43          1           0        3.237713   -1.063604   -2.441521
     44          1           0        2.288133    0.396053   -2.093398
     45          1           0        4.177375    1.183953    1.138018
     46          1           0        2.563761    0.462167    1.073962
     47          1           0        4.682894    1.222379   -2.173418
     48          1           0        5.644721    1.180140   -0.664060
     49          1           0        1.944600    2.007206   -0.855154
     50          1           0        3.575473    2.727435   -0.783838
     51          1           0        1.703096   -3.588334    1.647971
     52          1           0        6.405390   -1.128138   -1.125663
     53          1           0        5.414698   -1.186667   -2.618793
     54          1           0        0.104394   -4.946691    0.450880
     55          1           0        0.062481   -3.827128   -0.949233
     56          1           0        6.727653    0.739876   -3.550985
     57          1           0        7.780265   -0.650508   -3.115350
     58          1           0        7.709814    0.791050   -2.043868
     59          1           0        0.475581   -0.783275   -2.241409
     60          1           0        2.442090   -4.317247   -1.445577
     61          1           0        1.495127   -5.834303   -1.319196
     62          1           0        2.561970   -5.332644    0.038377
     63          1           0       -1.551357   -3.515363    0.484362
     64          1           0        1.332657   -1.049778    2.582783
     65          1           0        0.299166    2.372402    0.909244
     66          1           0        4.241458    4.139897    1.104258
     67          1           0       -0.518667    0.191843    3.658840
     68          1           0       -2.875592   -0.385704    3.172145
     69          1           0       -0.483352    3.937087    2.668102
     70          1           0        3.448415    5.699389    2.864925
     71          1           0        1.087168    5.602052    3.650799
     72          1           0       -4.352139   -2.093543    2.230197
     73          1           0       -2.397831   -1.149482   -2.028308
     74          1           0       -2.009599    1.239547   -2.647209
     75          1           0       -5.079464    2.327608    0.235538
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0862395      0.0599045      0.0442418
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2859.9664751892 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.417444742518     A.U. after   15 cycles
             Convg  =    0.6062D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000440870    0.015050098    0.014201110
      2        9           0.001199993    0.000318347    0.001445534
      3        9          -0.000513986    0.000776982    0.000093756
      4        9          -0.000190754    0.000784574   -0.000223893
      5        8          -0.018120833   -0.004484313    0.004589836
      6        8          -0.003538293    0.001423983    0.001841840
      7        8          -0.013291329   -0.003322839    0.002017343
      8        8          -0.025784151    0.000355586   -0.002383981
      9        8           0.015305638   -0.015547608    0.010813661
     10        7           0.014605691   -0.017549930   -0.024709396
     11        7          -0.007988112   -0.011362060   -0.006481941
     12        6           0.005029482   -0.003238302   -0.002748400
     13        6           0.000948824    0.010901775    0.008148627
     14        6           0.003081409   -0.001630442   -0.008841372
     15        6          -0.008447999    0.013742899    0.001544890
     16        6           0.003370051   -0.010811009   -0.007644300
     17        6          -0.004140140    0.003314860    0.007145556
     18        6           0.003500916   -0.005690501    0.013286080
     19        6           0.011044490   -0.003089797   -0.006375678
     20        6          -0.006884233   -0.012463962   -0.006768034
     21        6           0.034874828    0.004365061   -0.007124020
     22        6          -0.011073178    0.003394622   -0.001957664
     23        6          -0.001208969    0.004368753   -0.008998972
     24        6          -0.004042896    0.005167735   -0.004032458
     25        6           0.007275351    0.003336599    0.003512525
     26        6           0.006517456   -0.002073975    0.003703455
     27        6          -0.002870051   -0.003261369    0.008429700
     28        6           0.006378121   -0.002193813    0.003245869
     29        6           0.000069458   -0.004396499    0.003931770
     30        6           0.003915329   -0.002467287    0.003804556
     31        6           0.008448779    0.004754938    0.001363499
     32        6           0.000942239    0.007004603   -0.005121469
     33        6          -0.006576071   -0.001774052    0.001118851
     34        6          -0.004943948   -0.000333626   -0.001673140
     35        6           0.002997814    0.003772824   -0.002250536
     36        6          -0.001497127    0.002693460   -0.002974281
     37        6           0.005361949    0.011010300    0.007807070
     38        6           0.004152667   -0.008181378    0.000102293
     39        6           0.003377563   -0.002506606    0.002454981
     40        6          -0.007059719    0.007377787   -0.005393974
     41        6           0.004535077    0.010328924    0.005583957
     42        6          -0.000001915    0.000042663   -0.000609007
     43        1          -0.005850798    0.003018762   -0.004444997
     44        1           0.003173298   -0.007817587    0.000860934
     45        1          -0.006555519   -0.002315734    0.002177119
     46        1           0.006303087    0.005092832    0.000829080
     47        1           0.005117137   -0.002161527   -0.004533116
     48        1          -0.001377898   -0.003657142    0.005209315
     49        1           0.004937756    0.004848085   -0.004303555
     50        1          -0.006991379   -0.001431296   -0.003367930
     51        1          -0.008805574    0.002294759    0.006462157
     52        1           0.000205057    0.003551839    0.006780641
     53        1           0.004815261    0.004049815   -0.003107028
     54        1           0.004146069    0.002987683    0.005002623
     55        1           0.003500973   -0.005926240   -0.003999882
     56        1           0.002306385   -0.003011320   -0.003966441
     57        1          -0.003355267    0.004073543   -0.001731452
     58        1          -0.002239739   -0.003497261    0.003582704
     59        1          -0.000490332    0.000912367    0.000865438
     60        1          -0.002730726   -0.004636318   -0.002531545
     61        1           0.002048148    0.004487119   -0.002743827
     62        1          -0.003882197    0.000589934    0.004281570
     63        1          -0.000397907    0.003237248   -0.005179551
     64        1          -0.004291548   -0.000381172   -0.000383600
     65        1           0.001350304    0.002749799   -0.001910997
     66        1          -0.003245041    0.000345896   -0.001681961
     67        1          -0.000489186   -0.002910396    0.002642652
     68        1           0.002702696   -0.001070572    0.001545347
     69        1           0.003488594    0.000287099    0.001016743
     70        1          -0.002275868   -0.002607101    0.001404333
     71        1           0.001348023   -0.002307113    0.002562034
     72        1          -0.008870489    0.005649538   -0.003963890
     73        1          -0.002831819    0.004668892   -0.000584143
     74        1          -0.001730367   -0.002538235   -0.002253281
     75        1           0.002650318   -0.004484199    0.001590262
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034874828 RMS     0.006444640

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.027974646 RMS     0.003536364
 Search for a local minimum.
 Step number   2 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.93D-02 DEPred=-3.11D-02 R= 9.39D-01
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01
 Trust test= 9.39D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00290   0.00339   0.00437   0.00443
     Eigenvalues ---    0.00478   0.00496   0.00506   0.00668   0.00767
     Eigenvalues ---    0.00770   0.00774   0.00935   0.00997   0.01253
     Eigenvalues ---    0.01310   0.01322   0.01496   0.01517   0.01560
     Eigenvalues ---    0.01607   0.01720   0.01740   0.01748   0.01907
     Eigenvalues ---    0.01953   0.02003   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02159   0.02164   0.02215   0.02231   0.02248
     Eigenvalues ---    0.02276   0.02294   0.02316   0.03487   0.03567
     Eigenvalues ---    0.03615   0.03841   0.04020   0.04058   0.04320
     Eigenvalues ---    0.04611   0.04797   0.04843   0.04897   0.04973
     Eigenvalues ---    0.05282   0.05352   0.05503   0.05544   0.05643
     Eigenvalues ---    0.05742   0.05750   0.05849   0.06427   0.08044
     Eigenvalues ---    0.08195   0.08245   0.08270   0.08371   0.09204
     Eigenvalues ---    0.09244   0.10095   0.10206   0.10273   0.10368
     Eigenvalues ---    0.10468   0.11967   0.12117   0.12162   0.12232
     Eigenvalues ---    0.12623   0.12658   0.14303   0.14642   0.15899
     Eigenvalues ---    0.15991   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16038   0.16917   0.17915
     Eigenvalues ---    0.18483   0.18922   0.20950   0.21882   0.21899
     Eigenvalues ---    0.21910   0.21975   0.21988   0.22000   0.22000
     Eigenvalues ---    0.22004   0.22262   0.22349   0.23097   0.23472
     Eigenvalues ---    0.23477   0.23490   0.23842   0.24589   0.24929
     Eigenvalues ---    0.24975   0.24996   0.24997   0.24999   0.25000
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25589   0.28228   0.28427   0.28540   0.28868
     Eigenvalues ---    0.29226   0.29781   0.29918   0.30063   0.30260
     Eigenvalues ---    0.30396   0.30898   0.31658   0.31935   0.32408
     Eigenvalues ---    0.33125   0.33667   0.33832   0.33870   0.33875
     Eigenvalues ---    0.33933   0.34009   0.34066   0.34092   0.34123
     Eigenvalues ---    0.34146   0.34196   0.34237   0.34264   0.34268
     Eigenvalues ---    0.34272   0.34285   0.34327   0.34350   0.34521
     Eigenvalues ---    0.35087   0.35163   0.35180   0.35204   0.35228
     Eigenvalues ---    0.35250   0.35263   0.35269   0.35273   0.35300
     Eigenvalues ---    0.35582   0.35722   0.37135   0.38143   0.41323
     Eigenvalues ---    0.42134   0.42234   0.42338   0.42546   0.42880
     Eigenvalues ---    0.43780   0.45456   0.46435   0.46470   0.46474
     Eigenvalues ---    0.46478   0.46485   0.46488   0.46492   0.47090
     Eigenvalues ---    0.47411   0.48985   0.50091   0.51160   0.51455
     Eigenvalues ---    0.51552   0.52309   0.52937   0.53909   0.54758
     Eigenvalues ---    0.62571   0.92365   0.93295   0.956561000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.57566351D-02 EMin= 2.29978297D-03
 Quartic linear search produced a step of  0.65311.
 Iteration  1 RMS(Cart)=  0.18943577 RMS(Int)=  0.00497035
 Iteration  2 RMS(Cart)=  0.01686179 RMS(Int)=  0.00063458
 Iteration  3 RMS(Cart)=  0.00008495 RMS(Int)=  0.00063421
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00063421
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.72036  -0.02547  -0.01409  -0.02719  -0.04129   2.67907
    R2        2.71973  -0.02406  -0.01375  -0.02510  -0.03885   2.68088
    R3        3.17018  -0.02797  -0.05582  -0.06337  -0.11919   3.05099
    R4        3.33076  -0.00707  -0.00917  -0.02672  -0.03589   3.29487
    R5        2.59821  -0.00190   0.01036  -0.01756  -0.00720   2.59101
    R6        2.59580  -0.00077   0.00763  -0.01105  -0.00342   2.59238
    R7        2.59621  -0.00059   0.00774  -0.01062  -0.00288   2.59333
    R8        2.72692  -0.00110  -0.00720   0.00333  -0.00369   2.72323
    R9        2.57374   0.00769   0.00280   0.02081   0.02369   2.59743
   R10        2.60182  -0.00463  -0.00427  -0.00993  -0.01421   2.58761
   R11        1.83385  -0.00126  -0.00211  -0.00134  -0.00345   1.83040
   R12        2.32077   0.00463   0.00133   0.00654   0.00787   2.32863
   R13        2.67435  -0.00520  -0.01572  -0.00137  -0.01710   2.65726
   R14        1.90848  -0.00997  -0.02288  -0.00974  -0.03262   1.87586
   R15        2.56297  -0.00118   0.00533  -0.00941  -0.00407   2.55890
   R16        2.54862  -0.00925  -0.00406  -0.02239  -0.02643   2.52219
   R17        2.89602  -0.00211   0.00346  -0.01648  -0.01306   2.88297
   R18        2.90190  -0.00195  -0.00047  -0.00982  -0.01029   2.89161
   R19        2.90278  -0.00001   0.00472  -0.00579  -0.00108   2.90170
   R20        2.83357  -0.00245   0.00434  -0.01885  -0.01457   2.81901
   R21        2.10934   0.00745   0.02313   0.00640   0.02953   2.13887
   R22        2.09524   0.00705   0.02021   0.00758   0.02779   2.12303
   R23        2.86896  -0.00267  -0.00827  -0.00372  -0.01199   2.85696
   R24        2.10308   0.00676   0.01749   0.01008   0.02757   2.13065
   R25        2.10189   0.00714   0.01982   0.00880   0.02862   2.13051
   R26        2.87306  -0.00341  -0.00175  -0.01528  -0.01703   2.85602
   R27        2.09761   0.00639   0.01650   0.00938   0.02588   2.12350
   R28        2.10389   0.00615   0.01859   0.00594   0.02453   2.12843
   R29        2.55090   0.00458   0.00922   0.00235   0.01147   2.56237
   R30        2.82919  -0.00144  -0.00318  -0.00305  -0.00623   2.82295
   R31        2.81390  -0.00719   0.00236  -0.03354  -0.03124   2.78266
   R32        2.83279  -0.00408  -0.01030  -0.00752  -0.01782   2.81497
   R33        2.09983   0.00751   0.02105   0.00883   0.02988   2.12971
   R34        2.10125   0.00729   0.01987   0.00939   0.02925   2.13051
   R35        2.88847  -0.00232  -0.01957   0.01131  -0.00827   2.88021
   R36        2.85386  -0.00372  -0.01183  -0.00454  -0.01637   2.83749
   R37        2.11162   0.01024   0.02355   0.01875   0.04230   2.15392
   R38        2.86720  -0.00404  -0.00389  -0.01582  -0.01971   2.84749
   R39        2.10129   0.00683   0.01988   0.00728   0.02717   2.12846
   R40        2.09806   0.00671   0.01908   0.00764   0.02672   2.12478
   R41        2.86424  -0.00336  -0.01079  -0.00420  -0.01499   2.84925
   R42        2.10360   0.00677   0.01841   0.00901   0.02742   2.13102
   R43        2.09991   0.00687   0.01828   0.00946   0.02774   2.12765
   R44        2.64289  -0.00158   0.00455  -0.01014  -0.00555   2.63734
   R45        2.64240   0.00123   0.00422  -0.00103   0.00320   2.64560
   R46        2.64111   0.00090   0.00344  -0.00067   0.00277   2.64388
   R47        2.64166   0.00098   0.00381  -0.00086   0.00295   2.64461
   R48        2.09528   0.00547   0.01734   0.00408   0.02143   2.11670
   R49        2.09541   0.00554   0.01760   0.00406   0.02166   2.11707
   R50        2.09500   0.00545   0.01706   0.00435   0.02141   2.11641
   R51        2.09335   0.00573   0.01697   0.00564   0.02261   2.11595
   R52        2.09690   0.00563   0.01789   0.00416   0.02205   2.11895
   R53        2.09533   0.00570   0.01736   0.00510   0.02246   2.11779
   R54        2.66548   0.00351   0.01953  -0.00987   0.00969   2.67517
   R55        2.07050   0.00559   0.01682   0.00435   0.02117   2.09167
   R56        2.63836  -0.00338   0.00158  -0.01396  -0.01241   2.62595
   R57        2.06937   0.00400   0.01060   0.00505   0.01565   2.08502
   R58        2.63812  -0.00124   0.00142  -0.00582  -0.00440   2.63372
   R59        2.06860   0.00348   0.00944   0.00416   0.01360   2.08220
   R60        2.63806  -0.00134   0.00134  -0.00608  -0.00474   2.63332
   R61        2.06887   0.00355   0.00990   0.00390   0.01380   2.08267
   R62        2.66094   0.00192   0.01629  -0.01193   0.00435   2.66529
   R63        2.63535  -0.00331  -0.00048  -0.01102  -0.01154   2.62381
   R64        2.06805   0.00396   0.01021   0.00529   0.01550   2.08355
   R65        2.07074   0.00325   0.01093   0.00137   0.01230   2.08304
   R66        2.63765  -0.00096   0.00117  -0.00481  -0.00364   2.63400
   R67        2.06818   0.00364   0.01019   0.00394   0.01413   2.08231
   R68        2.63773  -0.00090   0.00104  -0.00448  -0.00344   2.63428
   R69        2.06807   0.00373   0.01024   0.00427   0.01451   2.08259
   R70        2.06812   0.00370   0.01032   0.00403   0.01436   2.08248
   R71        2.64666   0.00194   0.01845  -0.01447   0.00397   2.65063
   R72        2.64768  -0.00143   0.01315  -0.01947  -0.00635   2.64133
   R73        2.07094   0.00513   0.01568   0.00379   0.01947   2.09041
   R74        2.64599  -0.00753   0.01197  -0.03878  -0.02682   2.61917
   R75        2.07227   0.00338   0.01270  -0.00018   0.01253   2.08480
   R76        2.65880   0.00352   0.02647  -0.01920   0.00728   2.66607
   R77        2.87776  -0.00206   0.04400  -0.06198  -0.01798   2.85978
   R78        2.07783   0.00524   0.01708   0.00275   0.01983   2.09766
    A1        2.07676  -0.00289  -0.00888  -0.02122  -0.03010   2.04666
    A2        1.89390  -0.00065  -0.00546   0.00881   0.00306   1.89695
    A3        1.88307   0.00346   0.01170   0.01349   0.02511   1.90818
    A4        1.92642   0.00399   0.00375   0.02804   0.03188   1.95830
    A5        1.87109  -0.00361  -0.00633  -0.02537  -0.03171   1.83938
    A6        1.79042   0.00006   0.00822  -0.00217   0.00595   1.79637
    A7        2.09361  -0.00688  -0.02078  -0.01907  -0.03950   2.05411
    A8        1.88420  -0.00067  -0.00212  -0.00330  -0.00542   1.87878
    A9        2.10886   0.00926   0.02334   0.05093   0.06777   2.17662
   A10        2.02589   0.00015   0.00228   0.03961   0.03587   2.06177
   A11        1.98995  -0.00576  -0.00988  -0.00063  -0.01806   1.97189
   A12        2.05047   0.00313   0.01273   0.00291   0.01568   2.06615
   A13        1.92189   0.00134   0.00695   0.00188   0.00891   1.93080
   A14        1.88220  -0.00074  -0.01090  -0.00223  -0.01314   1.86906
   A15        1.85043  -0.00131  -0.00660   0.00121  -0.00539   1.84504
   A16        1.97556  -0.00125   0.00377  -0.01442  -0.01079   1.96477
   A17        1.91557   0.00008  -0.00103   0.00515   0.00409   1.91966
   A18        1.91378   0.00187   0.00707   0.00933   0.01645   1.93023
   A19        1.93433   0.00252   0.00646   0.00274   0.00912   1.94345
   A20        1.91296  -0.00268  -0.01127  -0.00359  -0.01523   1.89772
   A21        1.95248  -0.00279  -0.01061  -0.02992  -0.04080   1.91168
   A22        1.86151   0.00201   0.01036   0.02068   0.03108   1.89260
   A23        1.94969  -0.00116  -0.00258  -0.00714  -0.01007   1.93962
   A24        1.84835   0.00223   0.00852   0.02056   0.02864   1.87700
   A25        1.96480   0.00467   0.01795   0.00430   0.02240   1.98720
   A26        1.90034  -0.00220  -0.01058  -0.01047  -0.02098   1.87936
   A27        1.92252  -0.00271  -0.00787  -0.01572  -0.02373   1.89879
   A28        1.91679  -0.00184  -0.00946  -0.00311  -0.01236   1.90444
   A29        1.91726  -0.00055  -0.00137   0.00523   0.00402   1.92128
   A30        1.83778   0.00244   0.01049   0.02065   0.03095   1.86872
   A31        1.96040   0.00472   0.01587   0.01147   0.02733   1.98773
   A32        1.91907  -0.00346  -0.01528  -0.02572  -0.04107   1.87800
   A33        1.91016  -0.00229  -0.00670  -0.00838  -0.01594   1.89422
   A34        1.92105  -0.00096  -0.00418  -0.00198  -0.00574   1.91531
   A35        1.87854   0.00045   0.00511   0.01858   0.02369   1.90223
   A36        1.87207   0.00148   0.00530   0.00679   0.01151   1.88359
   A37        2.04804   0.00322   0.01159   0.00713   0.01864   2.06667
   A38        2.11545  -0.00254  -0.00401  -0.00844  -0.01252   2.10293
   A39        2.11970  -0.00068  -0.00755   0.00139  -0.00642   2.11328
   A40        2.18769   0.00406   0.01173   0.00941   0.02120   2.20889
   A41        2.06673  -0.00323  -0.00907  -0.00711  -0.01633   2.05041
   A42        2.02792  -0.00082  -0.00269  -0.00223  -0.00484   2.02308
   A43        1.93109   0.00025  -0.00726   0.01050   0.00336   1.93446
   A44        1.94724  -0.00223  -0.00696  -0.01818  -0.02528   1.92196
   A45        1.93714  -0.00217  -0.00788  -0.02122  -0.02925   1.90789
   A46        1.88352   0.00202   0.01184   0.01556   0.02732   1.91084
   A47        1.89921   0.00108   0.00472   0.00897   0.01348   1.91269
   A48        1.86325   0.00127   0.00705   0.00568   0.01178   1.87503
   A49        1.93175   0.00069   0.00030   0.00791   0.00821   1.93996
   A50        1.94447  -0.00048   0.00466  -0.00835  -0.00391   1.94057
   A51        1.91660  -0.00225  -0.01190  -0.03009  -0.04197   1.87462
   A52        1.97364   0.00070  -0.00217   0.01886   0.01655   1.99019
   A53        1.85659   0.00078   0.00440   0.00940   0.01370   1.87029
   A54        1.83573   0.00047   0.00430   0.00074   0.00461   1.84034
   A55        1.93213  -0.00021  -0.00268   0.00339   0.00087   1.93301
   A56        1.93057  -0.00203  -0.00832  -0.01698  -0.02544   1.90513
   A57        1.93410  -0.00101  -0.00541  -0.01218  -0.01770   1.91641
   A58        1.88663   0.00244   0.01109   0.02134   0.03239   1.91901
   A59        1.90142   0.00096   0.00508   0.00892   0.01388   1.91530
   A60        1.87740  -0.00002   0.00108  -0.00355  -0.00337   1.87403
   A61        2.03462  -0.01859  -0.05452  -0.04731  -0.10187   1.93275
   A62        2.08225   0.00686   0.02330   0.01680   0.04015   2.12240
   A63        2.16578   0.01171   0.03096   0.03075   0.06164   2.22742
   A64        1.95838  -0.00107  -0.01068   0.00469  -0.00588   1.95250
   A65        1.90369  -0.00054  -0.00336  -0.00604  -0.00934   1.89435
   A66        1.94835  -0.00252  -0.01084  -0.02447  -0.03520   1.91315
   A67        1.87997   0.00127   0.00907   0.00945   0.01827   1.89824
   A68        1.89522   0.00246   0.01205   0.01219   0.02377   1.91898
   A69        1.87520   0.00060   0.00543   0.00542   0.00998   1.88518
   A70        2.11106   0.00607   0.01077   0.02354   0.03402   2.14508
   A71        2.08063  -0.00474  -0.00877  -0.01805  -0.02704   2.05359
   A72        2.09142  -0.00134  -0.00205  -0.00578  -0.00792   2.08350
   A73        2.09768   0.00078   0.00198   0.00193   0.00390   2.10158
   A74        2.09434   0.00063   0.00017   0.00329   0.00346   2.09780
   A75        2.09116  -0.00141  -0.00215  -0.00523  -0.00738   2.08378
   A76        1.93475  -0.00023  -0.00196   0.00038  -0.00160   1.93315
   A77        1.92024  -0.00041  -0.00283   0.00094  -0.00190   1.91834
   A78        1.93330  -0.00064  -0.00382  -0.00135  -0.00519   1.92811
   A79        1.89017   0.00049   0.00341   0.00124   0.00465   1.89481
   A80        1.89375   0.00027   0.00209  -0.00199   0.00008   1.89383
   A81        1.89043   0.00057   0.00351   0.00082   0.00431   1.89475
   A82        1.94371  -0.00161  -0.00826  -0.00597  -0.01431   1.92939
   A83        1.91312   0.00000  -0.00252   0.00734   0.00483   1.91795
   A84        1.93366  -0.00028  -0.00325   0.00031  -0.00304   1.93062
   A85        1.88329   0.00114   0.00705   0.00384   0.01091   1.89420
   A86        1.89862   0.00017   0.00191  -0.00813  -0.00640   1.89222
   A87        1.88996   0.00068   0.00587   0.00285   0.00871   1.89867
   A88        2.09412   0.00038  -0.00011   0.00508   0.00493   2.09906
   A89        2.11874  -0.00169  -0.00701  -0.00631  -0.01354   2.10519
   A90        2.06972   0.00133   0.00715   0.00227   0.00920   2.07892
   A91        2.10048   0.00122   0.00405   0.00075   0.00484   2.10532
   A92        2.10238  -0.00224  -0.00696  -0.00868  -0.01566   2.08672
   A93        2.08023   0.00102   0.00291   0.00792   0.01082   2.09105
   A94        2.09534   0.00041   0.00058   0.00244   0.00302   2.09837
   A95        2.10231  -0.00119  -0.00303  -0.00659  -0.00963   2.09269
   A96        2.08553   0.00078   0.00246   0.00415   0.00660   2.09213
   A97        2.09547   0.00044   0.00075   0.00235   0.00310   2.09857
   A98        2.10153  -0.00119  -0.00313  -0.00636  -0.00949   2.09204
   A99        2.08618   0.00075   0.00239   0.00400   0.00639   2.09258
   A100       2.09030   0.00073  -0.00273   0.00698   0.00410   2.09440
   A101       2.10316   0.00067   0.00588  -0.00413   0.00159   2.10475
   A102       2.08960  -0.00141  -0.00323  -0.00303  -0.00629   2.08331
   A103       2.10081   0.00131   0.00419   0.00094   0.00512   2.10594
   A104       2.09212  -0.00052  -0.00147  -0.00009  -0.00155   2.09056
   A105       2.09025  -0.00079  -0.00273  -0.00085  -0.00357   2.08668
   A106       2.08993  -0.00015  -0.00285   0.00203  -0.00083   2.08910
   A107       2.11012  -0.00028   0.00280  -0.00618  -0.00341   2.10670
   A108       2.08312   0.00043   0.00004   0.00412   0.00413   2.08725
   A109       2.09551   0.00033   0.00077   0.00065   0.00141   2.09692
   A110       2.09292  -0.00019  -0.00061  -0.00027  -0.00088   2.09204
   A111       2.09475  -0.00014  -0.00015  -0.00038  -0.00053   2.09422
   A112       2.09528   0.00032   0.00058   0.00082   0.00139   2.09667
   A113       2.09368  -0.00028  -0.00056  -0.00113  -0.00169   2.09199
   A114       2.09423  -0.00004  -0.00001   0.00031   0.00030   2.09453
   A115       2.09360  -0.00008  -0.00051  -0.00103  -0.00155   2.09205
   A116       2.09473   0.00004   0.00025   0.00055   0.00080   2.09552
   A117       2.09486   0.00004   0.00027   0.00048   0.00075   2.09561
   A118       1.99747   0.00761   0.01591   0.02599   0.04189   2.03936
   A119       2.13475  -0.00449  -0.00682  -0.01944  -0.02626   2.10849
   A120       2.15095  -0.00312  -0.00910  -0.00655  -0.01567   2.13529
   A121       2.06793   0.00176   0.00658   0.00570   0.01223   2.08016
   A122       2.11559  -0.00262  -0.00828  -0.01210  -0.02037   2.09522
   A123       2.09960   0.00086   0.00171   0.00647   0.00819   2.10779
   A124       2.07960  -0.00291  -0.00670  -0.01030  -0.01704   2.06255
   A125       2.09014   0.00326   0.00760   0.01603   0.02365   2.11379
   A126       2.11345  -0.00035  -0.00091  -0.00573  -0.00661   2.10684
   A127       2.06207   0.00381   0.00278   0.01946   0.02223   2.08431
   A128       2.11895  -0.00087   0.00406  -0.01020  -0.00614   2.11281
   A129       2.10217  -0.00294  -0.00685  -0.00926  -0.01610   2.08606
   A130       2.15533  -0.00267  -0.00630  -0.01125  -0.01753   2.13780
   A131       2.01047   0.00288   0.00534   0.01692   0.02224   2.03271
   A132       2.11738  -0.00021   0.00096  -0.00566  -0.00471   2.11267
   A133       1.82179   0.00022  -0.01117   0.01535   0.00410   1.82589
   A134       1.82235   0.00007  -0.01090   0.01251   0.00151   1.82385
   A135       1.99794   0.00032   0.01931  -0.02302  -0.00381   1.99413
   A136       1.81729   0.00087  -0.00920   0.01850   0.00930   1.82660
   A137       1.99223  -0.00057   0.00407  -0.00759  -0.00357   1.98867
   A138       1.99158  -0.00075   0.00385  -0.00930  -0.00551   1.98607
    D1       -2.93779  -0.00440  -0.02871  -0.09907  -0.12932  -3.06711
    D2       -0.40610  -0.00024  -0.00674   0.05566   0.05047  -0.35562
    D3        1.04097  -0.00320  -0.01544  -0.10005  -0.11702   0.92395
    D4       -2.71053   0.00097   0.00653   0.05468   0.06278  -2.64775
    D5       -0.94814  -0.00073  -0.01385  -0.08144  -0.09687  -1.04501
    D6        1.58355   0.00344   0.00812   0.07329   0.08293   1.66648
    D7        0.78101   0.00205   0.00468   0.05306   0.05782   0.83883
    D8       -2.35469   0.00232   0.00920   0.05308   0.06247  -2.29221
    D9        3.03737  -0.00167  -0.00276   0.01863   0.01586   3.05322
   D10       -0.09833  -0.00139   0.00176   0.01865   0.02051  -0.07782
   D11       -1.21655   0.00139   0.00269   0.03889   0.04133  -1.17521
   D12        1.93094   0.00166   0.00721   0.03890   0.04599   1.97693
   D13       -0.78085   0.00116  -0.00072   0.01233   0.01171  -0.76914
   D14        1.38249  -0.00003   0.00126  -0.00582  -0.00465   1.37783
   D15       -2.85191   0.00110   0.00059   0.00452   0.00525  -2.84666
   D16       -2.91904  -0.00062  -0.00490  -0.00839  -0.01252  -2.93157
   D17        0.25619  -0.00018   0.00535  -0.01665  -0.01128   0.24491
   D18        0.04675   0.00008   0.00016  -0.00561  -0.00556   0.04119
   D19       -3.09874   0.00048   0.00408   0.02035   0.02453  -3.07421
   D20       -1.02960   0.00297   0.01075   0.09311   0.10256  -0.92704
   D21        2.12874   0.00393   0.02246   0.10548   0.12680   2.25554
   D22        2.71030  -0.00290  -0.01479  -0.07123  -0.08488   2.62542
   D23       -0.41454  -0.00194  -0.00307  -0.05886  -0.06063  -0.47517
   D24       -3.12893   0.00069   0.00900   0.00573   0.01487  -3.11406
   D25        0.00671   0.00041   0.00443   0.00566   0.01010   0.01681
   D26       -0.00257  -0.00021  -0.00172  -0.00396  -0.00574  -0.00831
   D27        3.13769  -0.00022  -0.00285  -0.00151  -0.00443   3.13327
   D28        0.85805   0.00182   0.00700   0.01270   0.01951   0.87756
   D29       -1.19193  -0.00051  -0.00275  -0.01209  -0.01470  -1.20663
   D30        3.04654   0.00012   0.00058  -0.01709  -0.01654   3.02999
   D31       -1.25013   0.00267   0.01344   0.02405   0.03732  -1.21281
   D32        2.98307   0.00034   0.00370  -0.00074   0.00312   2.98618
   D33        0.93835   0.00097   0.00702  -0.00574   0.00127   0.93962
   D34        2.88873   0.00106   0.00244   0.01828   0.02061   2.90935
   D35        0.83875  -0.00126  -0.00730  -0.00651  -0.01359   0.82516
   D36       -1.20597  -0.00064  -0.00398  -0.01150  -0.01544  -1.22140
   D37        3.12345  -0.00137  -0.01264  -0.02098  -0.03372   3.08973
   D38        0.99364  -0.00058  -0.00528  -0.01251  -0.01782   0.97582
   D39       -1.01338  -0.00077  -0.00744  -0.02272  -0.03041  -1.04379
   D40       -1.02921  -0.00100  -0.00905  -0.02953  -0.03847  -1.06768
   D41        3.12417  -0.00021  -0.00170  -0.02106  -0.02256   3.10160
   D42        1.11715  -0.00040  -0.00386  -0.03126  -0.03516   1.08198
   D43        1.11610  -0.00039  -0.00262  -0.02607  -0.02862   1.08748
   D44       -1.01371   0.00040   0.00473  -0.01759  -0.01272  -1.02643
   D45       -3.02073   0.00021   0.00258  -0.02780  -0.02531  -3.04604
   D46        0.66575   0.00163   0.01327   0.03005   0.04337   0.70912
   D47        2.81139   0.00119   0.00814   0.01689   0.02481   2.83620
   D48       -1.41967  -0.00041   0.00128   0.00505   0.00668  -1.41299
   D49       -1.40949   0.00074   0.00933   0.02443   0.03372  -1.37577
   D50        0.73615   0.00030   0.00419   0.01126   0.01516   0.75131
   D51        2.78828  -0.00130  -0.00267  -0.00058  -0.00297   2.78531
   D52        2.69329   0.00098   0.00048   0.03271   0.03313   2.72642
   D53       -1.44425   0.00054  -0.00466   0.01955   0.01457  -1.42969
   D54        0.60788  -0.00106  -0.01152   0.00770  -0.00356   0.60432
   D55        2.65452   0.00031   0.00534   0.00395   0.00935   2.66387
   D56       -0.48316  -0.00008   0.00138  -0.02205  -0.02091  -0.50408
   D57       -1.54745  -0.00031   0.00150   0.01362   0.01538  -1.53208
   D58        1.59804  -0.00071  -0.00246  -0.01239  -0.01489   1.58316
   D59        0.46447   0.00293   0.01627   0.04650   0.06299   0.52746
   D60       -2.67321   0.00253   0.01231   0.02050   0.03273  -2.64049
   D61       -3.13683   0.00078   0.00966   0.01292   0.02259  -3.11423
   D62        1.04915  -0.00046   0.00427  -0.00176   0.00275   1.05190
   D63       -1.02653   0.00085   0.00530   0.01712   0.02236  -1.00417
   D64       -1.01635  -0.00017   0.00180   0.00025   0.00198  -1.01436
   D65       -3.11355  -0.00141  -0.00360  -0.01442  -0.01786  -3.13142
   D66        1.09395  -0.00010  -0.00257   0.00445   0.00175   1.09570
   D67        0.99706   0.00140   0.00828   0.02636   0.03454   1.03160
   D68       -1.10014   0.00016   0.00289   0.01169   0.01469  -1.08545
   D69        3.10736   0.00147   0.00392   0.03057   0.03431  -3.14152
   D70        3.11304  -0.00114  -0.00758  -0.01544  -0.02320   3.08984
   D71       -1.07931   0.00045  -0.00086   0.00242   0.00117  -1.07814
   D72        1.00128  -0.00153  -0.00855  -0.02082  -0.02943   0.97185
   D73        0.96851   0.00071   0.00391   0.01109   0.01501   0.98352
   D74        3.05935   0.00230   0.01063   0.02894   0.03938   3.09873
   D75       -1.14325   0.00031   0.00294   0.00571   0.00877  -1.13447
   D76       -1.06637  -0.00080  -0.00308  -0.00649  -0.00931  -1.07568
   D77        1.02447   0.00080   0.00363   0.01136   0.01506   1.03952
   D78        3.10505  -0.00119  -0.00405  -0.01187  -0.01555   3.08951
   D79        0.00652  -0.00003   0.00186  -0.01270  -0.01051  -0.00399
   D80        3.10231   0.00012   0.00090  -0.01119  -0.01000   3.09230
   D81       -3.13912   0.00039   0.00606   0.01434   0.02044  -3.11868
   D82       -0.04334   0.00055   0.00510   0.01585   0.02095  -0.02239
   D83        1.12589  -0.00020   0.00051  -0.03314  -0.03266   1.09323
   D84       -1.08604  -0.00128  -0.00041  -0.05772  -0.05802  -1.14406
   D85       -3.11267  -0.00020  -0.00121  -0.03521  -0.03654   3.13397
   D86       -1.97080  -0.00029   0.00161  -0.03450  -0.03288  -2.00368
   D87        2.10045  -0.00138   0.00069  -0.05907  -0.05824   2.04221
   D88        0.07382  -0.00029  -0.00010  -0.03657  -0.03676   0.03706
   D89        0.19138  -0.00123  -0.00869   0.00041  -0.00811   0.18328
   D90       -2.91388  -0.00013   0.00332  -0.00690  -0.00325  -2.91713
   D91       -2.99185  -0.00095  -0.00918   0.00211  -0.00692  -2.99877
   D92        0.18607   0.00015   0.00283  -0.00520  -0.00206   0.18401
   D93       -1.57348  -0.00026  -0.00178  -0.00800  -0.00983  -1.58331
   D94        1.56903  -0.00013  -0.00116  -0.00281  -0.00400   1.56503
   D95        0.56144  -0.00155  -0.00710  -0.01384  -0.02116   0.54028
   D96       -2.57923  -0.00141  -0.00648  -0.00865  -0.01533  -2.59456
   D97        2.57704   0.00158   0.00960   0.00579   0.01562   2.59266
   D98       -0.56363   0.00171   0.01022   0.01098   0.02145  -0.54219
   D99        0.95926  -0.00028  -0.00317   0.01498   0.01184   0.97110
   D100       3.04087   0.00028  -0.00081   0.02571   0.02478   3.06565
   D101      -1.17282  -0.00086  -0.00296   0.01363   0.01057  -1.16226
   D102      -3.12825   0.00017   0.00161   0.02473   0.02643  -3.10182
   D103      -1.04664   0.00073   0.00397   0.03546   0.03937  -1.00727
   D104       1.02285  -0.00041   0.00183   0.02338   0.02516   1.04801
   D105      -1.12194   0.00158   0.00832   0.04117   0.04965  -1.07229
   D106       0.95967   0.00214   0.01069   0.05190   0.06259   1.02226
   D107       3.02916   0.00100   0.00854   0.03982   0.04838   3.07754
   D108       2.17797   0.00198   0.01430   0.02811   0.04252   2.22049
   D109      -0.97647   0.00099   0.00558   0.00113   0.00664  -0.96984
   D110      -0.01086   0.00090   0.01186   0.00942   0.02140   0.01054
   D111       3.11787  -0.00010   0.00314  -0.01757  -0.01448   3.10340
   D112      -2.02964  -0.00068   0.00509  -0.01184  -0.00671  -2.03635
   D113       1.09910  -0.00168  -0.00363  -0.03882  -0.04259   1.05651
   D114      -1.05620   0.00005   0.00094   0.00260   0.00356  -1.05264
   D115       3.13675  -0.00015  -0.00021   0.00021   0.00002   3.13677
   D116       1.04711  -0.00019  -0.00030  -0.00055  -0.00083   1.04628
   D117       3.10999   0.00111   0.00569   0.00776   0.01357   3.12356
   D118       1.01975   0.00091   0.00453   0.00537   0.01003   1.02978
   D119      -1.06989   0.00087   0.00444   0.00461   0.00918  -1.06071
   D120       1.07482  -0.00071  -0.00415  -0.00451  -0.00880   1.06601
   D121      -1.01542  -0.00091  -0.00530  -0.00690  -0.01234  -1.02776
   D122      -3.10507  -0.00095  -0.00539  -0.00766  -0.01319  -3.11826
   D123      -1.17250   0.00107   0.00520   0.01412   0.01933  -1.15316
   D124       3.02796   0.00067   0.00329   0.00832   0.01169   3.03965
   D125       0.94324   0.00000  -0.00035  -0.00007  -0.00031   0.94293
   D126       3.01523   0.00155   0.00980   0.01255   0.02253   3.03776
   D127       0.93250   0.00114   0.00788   0.00676   0.01488   0.94738
   D128      -1.15222   0.00048   0.00425  -0.00164   0.00288  -1.14934
   D129       0.98953  -0.00111  -0.00716  -0.00518  -0.01268   0.97685
   D130      -1.09320  -0.00151  -0.00907  -0.01097  -0.02033  -1.11352
   D131       3.10527  -0.00217  -0.01271  -0.01937  -0.03232   3.07295
   D132       3.13112  -0.00067  -0.00732  -0.01218  -0.02014   3.11097
   D133       0.02735  -0.00147  -0.00804  -0.04487  -0.05321  -0.02586
   D134       0.00246   0.00036   0.00145   0.01506   0.01645   0.01891
   D135      -3.10131  -0.00044   0.00073  -0.01763  -0.01662  -3.11793
   D136      -3.13202   0.00077   0.00662   0.02191   0.02785  -3.10416
   D137      -0.00474   0.00078   0.00671   0.02132   0.02744   0.02270
   D138      -0.00313  -0.00016  -0.00201  -0.00455  -0.00639  -0.00952
   D139       3.12415  -0.00015  -0.00191  -0.00514  -0.00681   3.11734
   D140      -3.13974   0.00016   0.00116   0.00451   0.00566  -3.13408
   D141       0.00310   0.00009   0.00052   0.00296   0.00348   0.00658
   D142       0.00093   0.00003   0.00055  -0.00067  -0.00012   0.00082
   D143      -3.13941  -0.00005  -0.00010  -0.00222  -0.00229   3.14148
   D144       3.13994  -0.00015  -0.00109  -0.00408  -0.00516   3.13477
   D145      -0.00286  -0.00008  -0.00037  -0.00298  -0.00334  -0.00620
   D146      -0.00074  -0.00001  -0.00048   0.00108   0.00060  -0.00014
   D147       3.13964   0.00006   0.00025   0.00219   0.00242  -3.14112
   D148      -3.12502   0.00062   0.01171  -0.00355   0.00802  -3.11700
   D149      -0.00005  -0.00032   0.00008  -0.01584  -0.01585  -0.01590
   D150      -0.02020   0.00133   0.01210   0.02804   0.04011   0.01991
   D151       3.10478   0.00040   0.00047   0.01575   0.01624   3.12101
   D152       0.00137  -0.00009   0.00101  -0.00525  -0.00440  -0.00303
   D153       3.13896  -0.00015  -0.00118  -0.00311  -0.00433   3.13463
   D154      -3.12609  -0.00007   0.00100  -0.00454  -0.00377  -3.12986
   D155       0.01150  -0.00014  -0.00119  -0.00239  -0.00369   0.00780
   D156      -0.00048  -0.00003  -0.00030  -0.00016  -0.00046  -0.00093
   D157       3.13984  -0.00008  -0.00114  -0.00027  -0.00142   3.13843
   D158       3.13988   0.00005   0.00033   0.00137   0.00171   3.14158
   D159      -0.00299   0.00000  -0.00051   0.00126   0.00075  -0.00224
   D160       0.00009   0.00000   0.00016  -0.00067  -0.00051  -0.00042
   D161      -3.14142   0.00003   0.00045   0.00005   0.00050  -3.14093
   D162      -3.14030  -0.00007  -0.00055  -0.00176  -0.00233   3.14056
   D163       0.00137  -0.00004  -0.00026  -0.00105  -0.00132   0.00005
   D164       3.12314  -0.00087  -0.01279  -0.00620  -0.01895   3.10420
   D165      -0.01177  -0.00041  -0.00691  -0.00091  -0.00784  -0.01961
   D166      -0.00171   0.00007  -0.00108   0.00607   0.00505   0.00334
   D167      -3.13662   0.00053   0.00479   0.01136   0.01615  -3.12047
   D168       0.00106   0.00014   0.00054   0.00444   0.00500   0.00605
   D169       3.13607  -0.00032  -0.00525  -0.00081  -0.00601   3.13006
   D170      -3.13653   0.00020   0.00272   0.00229   0.00492  -3.13161
   D171      -0.00152  -0.00026  -0.00306  -0.00296  -0.00609  -0.00761
   D172      -0.00017   0.00001  -0.00002   0.00056   0.00054   0.00037
   D173       3.14115  -0.00003  -0.00037  -0.00030  -0.00066   3.14049
   D174      -3.14049   0.00006   0.00082   0.00068   0.00150  -3.13899
   D175       0.00083   0.00002   0.00048  -0.00018   0.00030   0.00113
   D176       0.00036   0.00000   0.00009  -0.00015  -0.00006   0.00031
   D177      -3.14096   0.00004   0.00043   0.00071   0.00115  -3.13981
   D178      -3.14131  -0.00003  -0.00020  -0.00087  -0.00107   3.14081
   D179       0.00056   0.00001   0.00014  -0.00001   0.00013   0.00069
   D180       3.12966  -0.00061  -0.00858  -0.00523  -0.01368   3.11598
   D181      -0.00023  -0.00077  -0.00823  -0.01254  -0.02059  -0.02082
   D182      -0.00551  -0.00035  -0.00364  -0.00532  -0.00895  -0.01446
   D183      -3.13541  -0.00051  -0.00330  -0.01262  -0.01586   3.13191
   D184       0.00004   0.00009   0.00005   0.00307   0.00321   0.00325
   D185      -3.13870   0.00011   0.00167   0.00000   0.00168  -3.13702
   D186       3.13004   0.00023  -0.00035   0.01018   0.00998   3.14002
   D187      -0.00870   0.00025   0.00126   0.00711   0.00845  -0.00025
   D188       0.00373   0.00011   0.00241  -0.00142   0.00100   0.00473
   D189      -3.13777   0.00003   0.00237  -0.00473  -0.00241  -3.14018
   D190      -3.14076   0.00009   0.00077   0.00172   0.00257  -3.13818
   D191       0.00094   0.00002   0.00073  -0.00158  -0.00084   0.00010
   D192      -0.00256  -0.00006  -0.00164   0.00191   0.00019  -0.00237
   D193       3.14044  -0.00005  -0.00045  -0.00070  -0.00121   3.13923
   D194       3.13893   0.00002  -0.00160   0.00518   0.00355  -3.14071
   D195      -0.00125   0.00003  -0.00041   0.00257   0.00215   0.00090
   D196      -0.00083  -0.00012  -0.00056  -0.00078  -0.00134  -0.00217
   D197       2.09715  -0.00002   0.00246  -0.00408  -0.00159   2.09556
   D198      -2.09905   0.00012  -0.00376   0.00769   0.00389  -2.09516
   D199       3.14086  -0.00020  -0.00060  -0.00417  -0.00476   3.13610
   D200      -1.04434  -0.00009   0.00242  -0.00746  -0.00501  -1.04935
   D201       1.04265   0.00005  -0.00380   0.00431   0.00047   1.04312
         Item               Value     Threshold  Converged?
 Maximum Force            0.027975     0.000450     NO 
 RMS     Force            0.003536     0.000300     NO 
 Maximum Displacement     1.062346     0.001800     NO 
 RMS     Displacement     0.192755     0.001200     NO 
 Predicted change in Energy=-1.379227D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -4.255943   -2.375249    0.205917
      2          9           0       -3.082919    3.502438   -2.839208
      3          9           0       -5.092494    3.795603   -2.073221
      4          9           0       -3.376752    4.135628   -0.785400
      5          8           0        4.507719   -1.089576    0.025527
      6          8           0        0.661080   -1.270820   -1.639134
      7          8           0        4.151746   -2.846186    1.206565
      8          8           0       -5.629216   -2.659717    0.413480
      9          8           0       -3.557621   -3.186698   -0.724942
     10          7           0       -3.516962   -2.318056    1.640245
     11          7           0       -4.764093    0.221307    0.282028
     12          6           0        3.984209    0.065863   -0.658279
     13          6           0        2.939170   -0.347850   -1.689875
     14          6           0        3.416007    1.001825    0.410624
     15          6           0        5.186472    0.714010   -1.359903
     16          6           0        1.916811   -1.255728   -1.093326
     17          6           0        2.225640   -2.071669   -0.055320
     18          6           0        2.885548    2.306692   -0.138552
     19          6           0        1.310893   -3.044204    0.614741
     20          6           0        6.137235   -0.279088   -1.987570
     21          6           0        3.612542   -2.047214    0.438862
     22          6           0        0.851259   -4.125519   -0.356081
     23          6           0        0.188644   -2.337246    1.318569
     24          6           0        2.384900    3.179387    0.959953
     25          6           0        7.248146    0.432221   -2.715883
     26          6           0        2.015986   -4.840090   -0.993366
     27          6           0       -1.154856   -2.652817    1.110762
     28          6           0        0.526574   -1.360860    2.263261
     29          6           0        1.046768    3.113258    1.363015
     30          6           0        3.249224    4.079735    1.593065
     31          6           0       -2.166855   -1.975111    1.832294
     32          6           0       -0.461612   -0.699974    2.982761
     33          6           0       -1.803145   -0.992389    2.776346
     34          6           0        0.580299    3.937902    2.385161
     35          6           0        2.779888    4.902309    2.615276
     36          6           0        1.445478    4.832770    3.012464
     37          6           0       -4.087427   -0.743523   -0.384935
     38          6           0       -3.294365   -0.464357   -1.507682
     39          6           0       -3.207818    0.851567   -1.970833
     40          6           0       -3.913144    1.832252   -1.291286
     41          6           0       -4.682532    1.476832   -0.163391
     42          6           0       -3.867415    3.277603   -1.737416
     43          1           0        3.457880   -0.897428   -2.532471
     44          1           0        2.460237    0.569157   -2.127915
     45          1           0        4.240399    1.219623    1.148310
     46          1           0        2.603209    0.459674    0.973207
     47          1           0        4.786438    1.407157   -2.148722
     48          1           0        5.748992    1.334154   -0.606523
     49          1           0        2.052119    2.108826   -0.870916
     50          1           0        3.707873    2.837534   -0.698064
     51          1           0        1.906694   -3.561792    1.437103
     52          1           0        6.566587   -0.939390   -1.182410
     53          1           0        5.577865   -0.942245   -2.702815
     54          1           0        0.231298   -4.877136    0.211723
     55          1           0        0.199897   -3.667004   -1.151787
     56          1           0        6.837024    1.079024   -3.532750
     57          1           0        7.946582   -0.316238   -3.170944
     58          1           0        7.829091    1.078288   -2.009199
     59          1           0        0.663578   -0.669069   -2.398135
     60          1           0        2.591684   -4.142357   -1.653291
     61          1           0        1.644355   -5.694870   -1.616707
     62          1           0        2.710250   -5.239948   -0.209756
     63          1           0       -1.444037   -3.437087    0.385198
     64          1           0        1.588792   -1.125337    2.446529
     65          1           0        0.358901    2.407506    0.870236
     66          1           0        4.304719    4.138618    1.281466
     67          1           0       -0.179442    0.061931    3.728106
     68          1           0       -2.571928   -0.465206    3.364661
     69          1           0       -0.475484    3.882975    2.695822
     70          1           0        3.465804    5.609511    3.109153
     71          1           0        1.074988    5.484934    3.819819
     72          1           0       -4.073874   -2.167019    2.447968
     73          1           0       -2.750335   -1.280961   -2.018428
     74          1           0       -2.596896    1.106214   -2.853465
     75          1           0       -5.256092    2.240621    0.402147
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0871038      0.0554982      0.0427254
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2836.0169635904 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.429899507191     A.U. after   16 cycles
             Convg  =    0.8635D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.005551524    0.012652001   -0.004942186
      2        9          -0.001922883   -0.002717801   -0.003231575
      3        9           0.001585532   -0.002127354   -0.000674754
      4        9          -0.000328125   -0.002820980    0.001076039
      5        8          -0.000919599   -0.004713423   -0.002915703
      6        8           0.000968050    0.000272966   -0.000341088
      7        8           0.000929109    0.004627514    0.003082632
      8        8          -0.010476321   -0.001578415   -0.002982125
      9        8           0.005175698   -0.004412844    0.004811700
     10        7           0.004270671   -0.010606661   -0.006055199
     11        7           0.002748816    0.002455377    0.005366297
     12        6          -0.004574906   -0.001345399   -0.000736797
     13        6           0.000612496    0.002215588   -0.005128569
     14        6           0.000336430    0.000442187    0.004800720
     15        6           0.000354814   -0.003678061    0.001018135
     16        6          -0.000693575    0.000608495   -0.000927728
     17        6          -0.003683526   -0.001290527    0.000448503
     18        6           0.000368775   -0.001988457   -0.002460012
     19        6           0.000988140    0.002170062    0.002096842
     20        6          -0.000023680    0.001798809    0.000166823
     21        6           0.000758199    0.002334211    0.002563276
     22        6           0.003146198    0.001510690    0.000081397
     23        6           0.001456287    0.002225337   -0.001605548
     24        6          -0.000210575   -0.000166905   -0.000952336
     25        6          -0.001588198    0.000273549   -0.000917964
     26        6          -0.000024252    0.001718537   -0.000690969
     27        6           0.000600443    0.000377387    0.000071689
     28        6          -0.003049920   -0.002358216    0.002431641
     29        6           0.001070674    0.000771697   -0.000602777
     30        6          -0.001447320   -0.000292158   -0.000222974
     31        6          -0.007792950    0.004301673    0.002278884
     32        6          -0.002539598   -0.002548075    0.001992018
     33        6           0.004509079    0.000915020   -0.000110125
     34        6           0.002000402    0.000524528    0.000216560
     35        6          -0.001569988   -0.001241246    0.000686399
     36        6           0.000929564   -0.001521144    0.001739759
     37        6          -0.000687271    0.001293287   -0.000344133
     38        6          -0.001488799    0.005736420   -0.001667817
     39        6          -0.003989005    0.002979060   -0.003993451
     40        6           0.001665449   -0.001620299    0.001460991
     41        6           0.002853797   -0.003634802    0.002558462
     42        6           0.000675312   -0.002628380   -0.000388727
     43        1           0.002598848   -0.001517610    0.002178771
     44        1          -0.000518186    0.001323975    0.000591145
     45        1           0.001992226    0.000871731   -0.000873630
     46        1          -0.001505391   -0.001378191   -0.001891528
     47        1          -0.000611938   -0.000086951    0.001105682
     48        1           0.001103837    0.001690651   -0.001921730
     49        1          -0.001611143   -0.001296595    0.002162927
     50        1           0.002036627    0.000918204    0.000654954
     51        1           0.000462427    0.000137161   -0.002078433
     52        1           0.000880185   -0.000641237   -0.002003344
     53        1          -0.001287393   -0.000663032    0.001373139
     54        1          -0.000897505   -0.002622529   -0.001684061
     55        1          -0.001652774    0.000768604    0.001756035
     56        1          -0.001263048    0.001094853    0.001680700
     57        1           0.001252309   -0.002070790    0.000680872
     58        1           0.000696572    0.001148229   -0.001824961
     59        1           0.000869808   -0.000355411   -0.001008390
     60        1           0.000602884    0.001725637    0.001252611
     61        1          -0.001267529   -0.002376398    0.001632082
     62        1           0.001148120   -0.000582064   -0.002153273
     63        1          -0.001365678   -0.001617477    0.000255388
     64        1           0.000944087    0.000248535   -0.000556874
     65        1          -0.000865873   -0.000779342    0.000499705
     66        1           0.001261905    0.000217655    0.000241265
     67        1           0.000246873    0.000685161   -0.000591667
     68        1          -0.000606310    0.000610964   -0.000741361
     69        1          -0.001250686   -0.000067272   -0.000379266
     70        1           0.000777872    0.000928143   -0.000605033
     71        1          -0.000558787    0.000879121   -0.001029976
     72        1           0.001956041    0.002678261    0.006471205
     73        1           0.000759396   -0.000661840    0.000571261
     74        1           0.000417050    0.000854511    0.000520157
     75        1          -0.001289794    0.001022099   -0.001340582
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012652001 RMS     0.002478341

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.010846434 RMS     0.001723908
 Search for a local minimum.
 Step number   3 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -1.25D-02 DEPred=-1.38D-02 R= 9.03D-01
 SS=  1.41D+00  RLast= 5.29D-01 DXNew= 8.4853D-01 1.5872D+00
 Trust test= 9.03D-01 RLast= 5.29D-01 DXMaxT set to 8.49D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00289   0.00339   0.00437   0.00443
     Eigenvalues ---    0.00478   0.00496   0.00506   0.00668   0.00760
     Eigenvalues ---    0.00770   0.00777   0.00935   0.00994   0.01215
     Eigenvalues ---    0.01304   0.01313   0.01329   0.01495   0.01513
     Eigenvalues ---    0.01556   0.01597   0.01727   0.01731   0.01907
     Eigenvalues ---    0.01953   0.01991   0.02152   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02165   0.02215   0.02232   0.02249
     Eigenvalues ---    0.02275   0.02294   0.02316   0.03444   0.03525
     Eigenvalues ---    0.03629   0.03828   0.03905   0.04132   0.04341
     Eigenvalues ---    0.04556   0.04833   0.04879   0.04890   0.04981
     Eigenvalues ---    0.05206   0.05508   0.05561   0.05658   0.05682
     Eigenvalues ---    0.05727   0.05763   0.05882   0.06649   0.08046
     Eigenvalues ---    0.08114   0.08281   0.08487   0.08511   0.09127
     Eigenvalues ---    0.09217   0.10115   0.10149   0.10182   0.10285
     Eigenvalues ---    0.10323   0.11977   0.12057   0.12319   0.12328
     Eigenvalues ---    0.12655   0.12742   0.14721   0.14953   0.15832
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16026   0.16059   0.16887   0.18233
     Eigenvalues ---    0.18530   0.19023   0.20592   0.21898   0.21940
     Eigenvalues ---    0.21985   0.22000   0.22000   0.22000   0.22017
     Eigenvalues ---    0.22035   0.22266   0.22352   0.23416   0.23463
     Eigenvalues ---    0.23481   0.23517   0.24315   0.24606   0.24943
     Eigenvalues ---    0.24971   0.24978   0.24984   0.24993   0.24999
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.25546
     Eigenvalues ---    0.25745   0.28268   0.28456   0.28621   0.28980
     Eigenvalues ---    0.29237   0.29859   0.29969   0.30225   0.30263
     Eigenvalues ---    0.30397   0.31371   0.31754   0.31933   0.32499
     Eigenvalues ---    0.33182   0.33824   0.33839   0.33875   0.33906
     Eigenvalues ---    0.34002   0.34051   0.34089   0.34119   0.34146
     Eigenvalues ---    0.34167   0.34237   0.34262   0.34267   0.34272
     Eigenvalues ---    0.34284   0.34326   0.34350   0.34520   0.34971
     Eigenvalues ---    0.35162   0.35178   0.35202   0.35226   0.35243
     Eigenvalues ---    0.35262   0.35266   0.35272   0.35295   0.35575
     Eigenvalues ---    0.35692   0.35976   0.37214   0.37979   0.41670
     Eigenvalues ---    0.42114   0.42345   0.42382   0.42623   0.43658
     Eigenvalues ---    0.44045   0.45576   0.46404   0.46470   0.46477
     Eigenvalues ---    0.46485   0.46488   0.46492   0.46648   0.47109
     Eigenvalues ---    0.47413   0.48969   0.49888   0.51440   0.51457
     Eigenvalues ---    0.51627   0.52837   0.53068   0.53908   0.54826
     Eigenvalues ---    0.62976   0.90765   0.92521   0.956691000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-5.63078084D-03 EMin= 2.29919056D-03
 Quartic linear search produced a step of -0.03147.
 Iteration  1 RMS(Cart)=  0.20326578 RMS(Int)=  0.00313408
 Iteration  2 RMS(Cart)=  0.00882646 RMS(Int)=  0.00051276
 Iteration  3 RMS(Cart)=  0.00001396 RMS(Int)=  0.00051271
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00051271
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.67907  -0.01085   0.00130  -0.01627  -0.01497   2.66410
    R2        2.68088  -0.00828   0.00122  -0.01340  -0.01217   2.66871
    R3        3.05099   0.00377   0.00375  -0.00580  -0.00205   3.04895
    R4        3.29487   0.00168   0.00113   0.00023   0.00136   3.29623
    R5        2.59101   0.00411   0.00023   0.00590   0.00612   2.59714
    R6        2.59238   0.00235   0.00011   0.00343   0.00354   2.59592
    R7        2.59333   0.00269   0.00009   0.00412   0.00421   2.59754
    R8        2.72323   0.00231   0.00012   0.00629   0.00640   2.72964
    R9        2.59743   0.00735  -0.00075   0.01640   0.01565   2.61309
   R10        2.58761   0.00223   0.00045   0.00220   0.00264   2.59026
   R11        1.83040   0.00101   0.00011   0.00131   0.00142   1.83181
   R12        2.32863   0.00449  -0.00025   0.00565   0.00540   2.33403
   R13        2.65726   0.00669   0.00054   0.01286   0.01340   2.67065
   R14        1.87586   0.00583   0.00103   0.00831   0.00934   1.88520
   R15        2.55890   0.00467   0.00013   0.00692   0.00704   2.56594
   R16        2.52219   0.00650   0.00083   0.00727   0.00810   2.53030
   R17        2.88297   0.00418   0.00041   0.01171   0.01211   2.89508
   R18        2.89161   0.00402   0.00032   0.01121   0.01153   2.90314
   R19        2.90170   0.00115   0.00003   0.00330   0.00333   2.90503
   R20        2.81901   0.00081   0.00046  -0.00022   0.00024   2.81925
   R21        2.13887  -0.00359  -0.00093  -0.00600  -0.00693   2.13194
   R22        2.12303  -0.00153  -0.00087  -0.00052  -0.00140   2.12163
   R23        2.85696   0.00298   0.00038   0.00757   0.00795   2.86491
   R24        2.13065  -0.00219  -0.00087  -0.00234  -0.00321   2.12744
   R25        2.13051  -0.00268  -0.00090  -0.00354  -0.00444   2.12606
   R26        2.85602   0.00181   0.00054   0.00296   0.00350   2.85952
   R27        2.12350  -0.00097  -0.00081   0.00076  -0.00006   2.12344
   R28        2.12843  -0.00278  -0.00077  -0.00443  -0.00520   2.12323
   R29        2.56237   0.00271  -0.00036   0.00518   0.00483   2.56720
   R30        2.82295   0.00324   0.00020   0.00834   0.00854   2.83149
   R31        2.78266   0.00042   0.00098  -0.00461  -0.00362   2.77903
   R32        2.81497   0.00021   0.00056  -0.00175  -0.00119   2.81378
   R33        2.12971  -0.00287  -0.00094  -0.00385  -0.00479   2.12492
   R34        2.13051  -0.00225  -0.00092  -0.00227  -0.00319   2.12731
   R35        2.88021   0.00026   0.00026   0.00022   0.00048   2.88069
   R36        2.83749   0.00032   0.00052  -0.00113  -0.00062   2.83687
   R37        2.15392  -0.00174  -0.00133   0.00090  -0.00043   2.15349
   R38        2.84749   0.00064   0.00062  -0.00093  -0.00031   2.84718
   R39        2.12846  -0.00217  -0.00086  -0.00239  -0.00324   2.12522
   R40        2.12478  -0.00188  -0.00084  -0.00161  -0.00245   2.12234
   R41        2.84925  -0.00015   0.00047  -0.00239  -0.00192   2.84733
   R42        2.13102  -0.00309  -0.00086  -0.00482  -0.00568   2.12534
   R43        2.12765  -0.00251  -0.00087  -0.00317  -0.00404   2.12360
   R44        2.63734  -0.00079   0.00017  -0.00281  -0.00264   2.63471
   R45        2.64560   0.00354  -0.00010   0.00756   0.00746   2.65306
   R46        2.64388   0.00045  -0.00009   0.00113   0.00104   2.64492
   R47        2.64461   0.00046  -0.00009   0.00118   0.00108   2.64569
   R48        2.11670  -0.00232  -0.00067  -0.00355  -0.00422   2.11248
   R49        2.11707  -0.00244  -0.00068  -0.00384  -0.00452   2.11255
   R50        2.11641  -0.00218  -0.00067  -0.00317  -0.00385   2.11256
   R51        2.11595  -0.00212  -0.00071  -0.00280  -0.00351   2.11244
   R52        2.11895  -0.00313  -0.00069  -0.00564  -0.00633   2.11262
   R53        2.11779  -0.00245  -0.00071  -0.00374  -0.00445   2.11334
   R54        2.67517  -0.00087  -0.00030  -0.00138  -0.00169   2.67348
   R55        2.09167  -0.00165  -0.00067  -0.00160  -0.00227   2.08940
   R56        2.62595   0.00146   0.00039   0.00141   0.00180   2.62775
   R57        2.08502  -0.00107  -0.00049  -0.00076  -0.00125   2.08376
   R58        2.63372   0.00041   0.00014   0.00009   0.00023   2.63395
   R59        2.08220  -0.00126  -0.00043  -0.00154  -0.00197   2.08023
   R60        2.63332   0.00046   0.00015   0.00015   0.00030   2.63362
   R61        2.08267  -0.00129  -0.00043  -0.00162  -0.00205   2.08062
   R62        2.66529  -0.00007  -0.00014  -0.00024  -0.00038   2.66491
   R63        2.62381   0.00402   0.00036   0.00649   0.00685   2.63067
   R64        2.08355  -0.00094  -0.00049  -0.00043  -0.00092   2.08264
   R65        2.08304  -0.00110  -0.00039  -0.00137  -0.00175   2.08129
   R66        2.63400   0.00095   0.00011   0.00135   0.00147   2.63547
   R67        2.08231  -0.00131  -0.00044  -0.00160  -0.00205   2.08026
   R68        2.63428   0.00093   0.00011   0.00135   0.00146   2.63574
   R69        2.08259  -0.00135  -0.00046  -0.00167  -0.00212   2.08046
   R70        2.08248  -0.00146  -0.00045  -0.00198  -0.00243   2.08004
   R71        2.65063   0.00197  -0.00012   0.00340   0.00327   2.65390
   R72        2.64133   0.00493   0.00020   0.00805   0.00825   2.64958
   R73        2.09041  -0.00113  -0.00061  -0.00048  -0.00110   2.08931
   R74        2.61917   0.00933   0.00084   0.01394   0.01479   2.63396
   R75        2.08480  -0.00084  -0.00039  -0.00071  -0.00110   2.08370
   R76        2.66607   0.00524  -0.00023   0.01060   0.01037   2.67645
   R77        2.85978   0.01078   0.00057   0.02514   0.02571   2.88548
   R78        2.09766  -0.00204  -0.00062  -0.00288  -0.00350   2.09416
    A1        2.04666  -0.00119   0.00095  -0.01408  -0.01315   2.03351
    A2        1.89695   0.00046  -0.00010   0.00273   0.00265   1.89961
    A3        1.90818  -0.00085  -0.00079  -0.00218  -0.00298   1.90520
    A4        1.95830   0.00086  -0.00100   0.01166   0.01064   1.96894
    A5        1.83938   0.00033   0.00100  -0.00167  -0.00073   1.83864
    A6        1.79637   0.00054  -0.00019   0.00548   0.00527   1.80164
    A7        2.05411   0.00219   0.00124   0.00925   0.01047   2.06458
    A8        1.87878   0.00172   0.00017   0.00893   0.00910   1.88787
    A9        2.17662   0.00492  -0.00213   0.04233   0.03428   2.21090
   A10        2.06177  -0.00004  -0.00113   0.02870   0.02174   2.08351
   A11        1.97189  -0.00330   0.00057   0.00314  -0.00242   1.96947
   A12        2.06615  -0.00024  -0.00049   0.00073   0.00024   2.06640
   A13        1.93080  -0.00113  -0.00028  -0.00453  -0.00484   1.92596
   A14        1.86906   0.00018   0.00041  -0.00197  -0.00154   1.86751
   A15        1.84504   0.00057   0.00017   0.00016   0.00034   1.84538
   A16        1.96477   0.00053   0.00034   0.00143   0.00178   1.96655
   A17        1.91966   0.00073  -0.00013   0.00515   0.00503   1.92469
   A18        1.93023  -0.00092  -0.00052  -0.00059  -0.00113   1.92910
   A19        1.94345   0.00000  -0.00029   0.00440   0.00409   1.94754
   A20        1.89772   0.00094   0.00048   0.00338   0.00385   1.90157
   A21        1.91168  -0.00012   0.00128  -0.00510  -0.00377   1.90791
   A22        1.89260  -0.00097  -0.00098  -0.00280  -0.00377   1.88883
   A23        1.93962   0.00032   0.00032  -0.00186  -0.00153   1.93809
   A24        1.87700  -0.00017  -0.00090   0.00206   0.00117   1.87817
   A25        1.98720   0.00148  -0.00070   0.00965   0.00894   1.99614
   A26        1.87936  -0.00038   0.00066  -0.00456  -0.00390   1.87546
   A27        1.89879  -0.00041   0.00075  -0.00351  -0.00278   1.89601
   A28        1.90444  -0.00056   0.00039  -0.00511  -0.00472   1.89972
   A29        1.92128  -0.00039  -0.00013   0.00021   0.00008   1.92136
   A30        1.86872   0.00019  -0.00097   0.00292   0.00195   1.87067
   A31        1.98773  -0.00065  -0.00086   0.00146   0.00060   1.98833
   A32        1.87800   0.00043   0.00129  -0.00172  -0.00043   1.87757
   A33        1.89422   0.00015   0.00050  -0.00281  -0.00229   1.89193
   A34        1.91531   0.00023   0.00018   0.00171   0.00188   1.91719
   A35        1.90223   0.00014  -0.00075   0.00252   0.00178   1.90401
   A36        1.88359  -0.00030  -0.00036  -0.00140  -0.00176   1.88183
   A37        2.06667  -0.00013  -0.00059   0.00164   0.00105   2.06772
   A38        2.10293  -0.00071   0.00039  -0.00471  -0.00431   2.09862
   A39        2.11328   0.00084   0.00020   0.00290   0.00310   2.11637
   A40        2.20889  -0.00227  -0.00067  -0.00514  -0.00582   2.20307
   A41        2.05041   0.00170   0.00051   0.00354   0.00406   2.05447
   A42        2.02308   0.00058   0.00015   0.00175   0.00190   2.02498
   A43        1.93446   0.00122  -0.00011   0.00646   0.00635   1.94081
   A44        1.92196   0.00025   0.00080   0.00017   0.00097   1.92294
   A45        1.90789  -0.00011   0.00092  -0.00300  -0.00207   1.90581
   A46        1.91084  -0.00086  -0.00086  -0.00161  -0.00247   1.90837
   A47        1.91269  -0.00051  -0.00042  -0.00114  -0.00156   1.91113
   A48        1.87503  -0.00004  -0.00037  -0.00115  -0.00150   1.87353
   A49        1.93996   0.00103  -0.00026   0.00566   0.00541   1.94537
   A50        1.94057   0.00100   0.00012   0.00423   0.00438   1.94494
   A51        1.87462  -0.00030   0.00132  -0.00207  -0.00076   1.87387
   A52        1.99019  -0.00234  -0.00052  -0.01067  -0.01120   1.97899
   A53        1.87029   0.00013  -0.00043   0.00042  -0.00002   1.87027
   A54        1.84034   0.00051  -0.00015   0.00248   0.00233   1.84267
   A55        1.93301   0.00120  -0.00003   0.00685   0.00681   1.93981
   A56        1.90513  -0.00016   0.00080  -0.00273  -0.00194   1.90319
   A57        1.91641  -0.00008   0.00056  -0.00068  -0.00013   1.91628
   A58        1.91901  -0.00040  -0.00102   0.00282   0.00180   1.92081
   A59        1.91530  -0.00044  -0.00044   0.00014  -0.00030   1.91500
   A60        1.87403  -0.00016   0.00011  -0.00685  -0.00672   1.86731
   A61        1.93275   0.00563   0.00321   0.00609   0.00930   1.94205
   A62        2.12240  -0.00331  -0.00126  -0.00549  -0.00677   2.11564
   A63        2.22742  -0.00233  -0.00194  -0.00082  -0.00276   2.22466
   A64        1.95250   0.00151   0.00019   0.00667   0.00685   1.95935
   A65        1.89435  -0.00054   0.00029  -0.00397  -0.00371   1.89064
   A66        1.91315  -0.00063   0.00111  -0.00867  -0.00759   1.90556
   A67        1.89824  -0.00022  -0.00058   0.00362   0.00306   1.90130
   A68        1.91898  -0.00025  -0.00075   0.00385   0.00313   1.92211
   A69        1.88518   0.00009  -0.00031  -0.00176  -0.00209   1.88309
   A70        2.14508  -0.00296  -0.00107  -0.00615  -0.00724   2.13784
   A71        2.05359   0.00233   0.00085   0.00455   0.00537   2.05896
   A72        2.08350   0.00062   0.00025   0.00097   0.00120   2.08470
   A73        2.10158  -0.00001  -0.00012   0.00061   0.00049   2.10207
   A74        2.09780   0.00011  -0.00011   0.00104   0.00093   2.09874
   A75        2.08378  -0.00011   0.00023  -0.00167  -0.00143   2.08235
   A76        1.93315   0.00042   0.00005   0.00208   0.00212   1.93528
   A77        1.91834   0.00065   0.00006   0.00361   0.00366   1.92200
   A78        1.92811   0.00064   0.00016   0.00292   0.00308   1.93119
   A79        1.89481  -0.00055  -0.00015  -0.00246  -0.00261   1.89220
   A80        1.89383  -0.00059   0.00000  -0.00361  -0.00361   1.89022
   A81        1.89475  -0.00064  -0.00014  -0.00281  -0.00295   1.89179
   A82        1.92939   0.00075   0.00045   0.00246   0.00290   1.93230
   A83        1.91795   0.00028  -0.00015   0.00241   0.00225   1.92020
   A84        1.93062   0.00053   0.00010   0.00244   0.00253   1.93316
   A85        1.89420  -0.00048  -0.00034  -0.00086  -0.00121   1.89299
   A86        1.89222  -0.00067   0.00020  -0.00482  -0.00462   1.88761
   A87        1.89867  -0.00047  -0.00027  -0.00184  -0.00211   1.89656
   A88        2.09906   0.00101  -0.00016   0.00353   0.00338   2.10243
   A89        2.10519  -0.00162   0.00043  -0.00953  -0.00910   2.09609
   A90        2.07892   0.00060  -0.00029   0.00603   0.00574   2.08466
   A91        2.10532  -0.00133  -0.00015  -0.00344  -0.00359   2.10173
   A92        2.08672   0.00041   0.00049  -0.00156  -0.00107   2.08565
   A93        2.09105   0.00092  -0.00034   0.00504   0.00469   2.09574
   A94        2.09837   0.00022  -0.00010   0.00119   0.00110   2.09946
   A95        2.09269  -0.00026   0.00030  -0.00261  -0.00231   2.09038
   A96        2.09213   0.00005  -0.00021   0.00142   0.00121   2.09334
   A97        2.09857   0.00019  -0.00010   0.00110   0.00100   2.09957
   A98        2.09204  -0.00025   0.00030  -0.00257  -0.00227   2.08976
   A99        2.09258   0.00007  -0.00020   0.00147   0.00127   2.09385
   A100       2.09440   0.00180  -0.00013   0.00781   0.00768   2.10208
   A101       2.10475  -0.00170  -0.00005  -0.00562  -0.00567   2.09908
   A102       2.08331  -0.00010   0.00020  -0.00243  -0.00225   2.08106
   A103       2.10594  -0.00066  -0.00016  -0.00057  -0.00073   2.10520
   A104       2.09056   0.00038   0.00005   0.00069   0.00073   2.09130
   A105       2.08668   0.00028   0.00011  -0.00013  -0.00003   2.08665
   A106       2.08910   0.00046   0.00003   0.00205   0.00207   2.09117
   A107       2.10670  -0.00052   0.00011  -0.00324  -0.00313   2.10358
   A108       2.08725   0.00005  -0.00013   0.00117   0.00104   2.08829
   A109       2.09692  -0.00007  -0.00004   0.00001  -0.00004   2.09689
   A110       2.09204  -0.00002   0.00003  -0.00031  -0.00028   2.09176
   A111       2.09422   0.00008   0.00002   0.00030   0.00032   2.09453
   A112       2.09667  -0.00006  -0.00004   0.00006   0.00002   2.09669
   A113       2.09199   0.00001   0.00005  -0.00031  -0.00025   2.09173
   A114       2.09453   0.00005  -0.00001   0.00024   0.00024   2.09476
   A115       2.09205  -0.00017   0.00005  -0.00070  -0.00065   2.09140
   A116       2.09552   0.00010  -0.00003   0.00042   0.00039   2.09592
   A117       2.09561   0.00007  -0.00002   0.00028   0.00026   2.09586
   A118       2.03936   0.00064  -0.00132   0.00874   0.00740   2.04676
   A119       2.10849  -0.00124   0.00083  -0.00771  -0.00690   2.10159
   A120       2.13529   0.00060   0.00049  -0.00114  -0.00067   2.13461
   A121       2.08016   0.00033  -0.00038   0.00169   0.00131   2.08147
   A122       2.09522  -0.00041   0.00064  -0.00428  -0.00364   2.09158
   A123       2.10779   0.00008  -0.00026   0.00257   0.00231   2.11010
   A124       2.06255   0.00126   0.00054   0.00269   0.00323   2.06579
   A125       2.11379  -0.00132  -0.00074  -0.00309  -0.00384   2.10995
   A126       2.10684   0.00007   0.00021   0.00040   0.00060   2.10744
   A127       2.08431  -0.00325  -0.00070  -0.00774  -0.00843   2.07587
   A128       2.11281   0.00348   0.00019   0.01123   0.01142   2.12423
   A129       2.08606  -0.00023   0.00051  -0.00349  -0.00299   2.08308
   A130       2.13780   0.00131   0.00055   0.00379   0.00435   2.14215
   A131       2.03271  -0.00006  -0.00070   0.00344   0.00274   2.03545
   A132       2.11267  -0.00125   0.00015  -0.00724  -0.00709   2.10558
   A133       1.82589  -0.00214  -0.00013  -0.00553  -0.00569   1.82020
   A134       1.82385  -0.00211  -0.00005  -0.00580  -0.00588   1.81798
   A135       1.99413   0.00314   0.00012   0.01179   0.01188   2.00600
   A136       1.82660  -0.00201  -0.00029  -0.00829  -0.00858   1.81801
   A137       1.98867   0.00115   0.00011   0.00277   0.00287   1.99154
   A138       1.98607   0.00114   0.00017   0.00247   0.00263   1.98870
    D1       -3.06711  -0.00221   0.00407  -0.13602  -0.13258   3.08350
    D2       -0.35562   0.00139  -0.00159   0.07285   0.07187  -0.28375
    D3        0.92395  -0.00169   0.00368  -0.12875  -0.12566   0.79828
    D4       -2.64775   0.00191  -0.00198   0.08012   0.07879  -2.56896
    D5       -1.04501  -0.00272   0.00305  -0.13468  -0.13226  -1.17727
    D6        1.66648   0.00088  -0.00261   0.07420   0.07219   1.73867
    D7        0.83883   0.00139  -0.00182   0.06411   0.06227   0.90109
    D8       -2.29221   0.00164  -0.00197   0.07604   0.07406  -2.21815
    D9        3.05322  -0.00036  -0.00050   0.04451   0.04402   3.09724
   D10       -0.07782  -0.00011  -0.00065   0.05644   0.05581  -0.02201
   D11       -1.17521   0.00096  -0.00130   0.05918   0.05788  -1.11733
   D12        1.97693   0.00121  -0.00145   0.07111   0.06967   2.04660
   D13       -0.76914   0.00036  -0.00037   0.01242   0.01204  -0.75710
   D14        1.37783   0.00044   0.00015   0.01013   0.01029   1.38812
   D15       -2.84666  -0.00024  -0.00017   0.00858   0.00841  -2.83825
   D16       -2.93157  -0.00002   0.00039  -0.00720  -0.00685  -2.93842
   D17        0.24491   0.00016   0.00036  -0.00101  -0.00069   0.24422
   D18        0.04119  -0.00005   0.00017  -0.00121  -0.00102   0.04017
   D19       -3.07421   0.00010  -0.00077   0.00609   0.00530  -3.06890
   D20       -0.92704   0.00230  -0.00323   0.11822   0.11456  -0.81249
   D21        2.25554   0.00237  -0.00399   0.12528   0.12085   2.37639
   D22        2.62542  -0.00171   0.00267  -0.08625  -0.08314   2.54229
   D23       -0.47517  -0.00165   0.00191  -0.07919  -0.07685  -0.55202
   D24       -3.11406   0.00018  -0.00047   0.00954   0.00912  -3.10494
   D25        0.01681  -0.00009  -0.00032  -0.00263  -0.00296   0.01385
   D26       -0.00831   0.00010   0.00018   0.00251   0.00271  -0.00560
   D27        3.13327   0.00003   0.00014   0.00037   0.00051   3.13378
   D28        0.87756  -0.00084  -0.00061  -0.01286  -0.01345   0.86411
   D29       -1.20663  -0.00025   0.00046  -0.01425  -0.01377  -1.22040
   D30        3.02999  -0.00052   0.00052  -0.01579  -0.01525   3.01474
   D31       -1.21281  -0.00064  -0.00117  -0.00816  -0.00932  -1.22213
   D32        2.98618  -0.00005  -0.00010  -0.00955  -0.00965   2.97654
   D33        0.93962  -0.00032  -0.00004  -0.01109  -0.01113   0.92849
   D34        2.90935  -0.00038  -0.00065  -0.01225  -0.01290   2.89645
   D35        0.82516   0.00021   0.00043  -0.01364  -0.01322   0.81193
   D36       -1.22140  -0.00006   0.00049  -0.01518  -0.01470  -1.23611
   D37        3.08973  -0.00011   0.00106  -0.05506  -0.05399   3.03575
   D38        0.97582  -0.00008   0.00056  -0.05151  -0.05094   0.92489
   D39       -1.04379   0.00011   0.00096  -0.05071  -0.04974  -1.09353
   D40       -1.06768  -0.00107   0.00121  -0.06116  -0.05997  -1.12764
   D41        3.10160  -0.00104   0.00071  -0.05762  -0.05692   3.04468
   D42        1.08198  -0.00085   0.00111  -0.05681  -0.05572   1.02626
   D43        1.08748  -0.00042   0.00090  -0.05385  -0.05296   1.03453
   D44       -1.02643  -0.00039   0.00040  -0.05031  -0.04991  -1.07633
   D45       -3.04604  -0.00019   0.00080  -0.04950  -0.04871  -3.09475
   D46        0.70912  -0.00014  -0.00137   0.02506   0.02368   0.73279
   D47        2.83620   0.00005  -0.00078   0.02694   0.02615   2.86234
   D48       -1.41299   0.00001  -0.00021   0.02290   0.02267  -1.39032
   D49       -1.37577   0.00050  -0.00106   0.02762   0.02657  -1.34920
   D50        0.75131   0.00069  -0.00048   0.02950   0.02904   0.78035
   D51        2.78531   0.00064   0.00009   0.02546   0.02556   2.81087
   D52        2.72642  -0.00006  -0.00104   0.02253   0.02149   2.74791
   D53       -1.42969   0.00013  -0.00046   0.02441   0.02396  -1.40572
   D54        0.60432   0.00008   0.00011   0.02037   0.02048   0.62480
   D55        2.66387  -0.00018  -0.00029   0.00625   0.00600   2.66987
   D56       -0.50408  -0.00037   0.00066  -0.00122  -0.00051  -0.50459
   D57       -1.53208   0.00035  -0.00048   0.01129   0.01081  -1.52127
   D58        1.58316   0.00017   0.00047   0.00383   0.00430   1.58746
   D59        0.52746  -0.00025  -0.00198   0.01100   0.00904   0.53650
   D60       -2.64049  -0.00043  -0.00103   0.00354   0.00253  -2.63795
   D61       -3.11423   0.00020  -0.00071   0.02500   0.02429  -3.08994
   D62        1.05190   0.00031  -0.00009   0.02263   0.02254   1.07444
   D63       -1.00417   0.00027  -0.00070   0.02573   0.02504  -0.97913
   D64       -1.01436   0.00030  -0.00006   0.02188   0.02182  -0.99255
   D65       -3.13142   0.00040   0.00056   0.01951   0.02006  -3.11135
   D66        1.09570   0.00037  -0.00006   0.02261   0.02256   1.11826
   D67        1.03160  -0.00003  -0.00109   0.02253   0.02144   1.05305
   D68       -1.08545   0.00007  -0.00046   0.02016   0.01969  -1.06576
   D69       -3.14152   0.00004  -0.00108   0.02326   0.02219  -3.11933
   D70        3.08984   0.00019   0.00073   0.00325   0.00399   3.09383
   D71       -1.07814   0.00035  -0.00004   0.00933   0.00930  -1.06884
   D72        0.97185   0.00001   0.00093  -0.00095  -0.00002   0.97183
   D73        0.98352  -0.00010  -0.00047   0.00323   0.00276   0.98628
   D74        3.09873   0.00006  -0.00124   0.00931   0.00807   3.10680
   D75       -1.13447  -0.00028  -0.00028  -0.00097  -0.00125  -1.13572
   D76       -1.07568   0.00005   0.00029   0.00246   0.00275  -1.07294
   D77        1.03952   0.00021  -0.00047   0.00854   0.00806   1.04758
   D78        3.08951  -0.00013   0.00049  -0.00174  -0.00126   3.08824
   D79       -0.00399  -0.00014   0.00033  -0.00436  -0.00402  -0.00800
   D80        3.09230  -0.00013   0.00031  -0.00008   0.00027   3.09257
   D81       -3.11868   0.00003  -0.00064   0.00315   0.00252  -3.11616
   D82       -0.02239   0.00004  -0.00066   0.00744   0.00681  -0.01558
   D83        1.09323  -0.00130   0.00103  -0.05212  -0.05108   1.04215
   D84       -1.14406   0.00020   0.00183  -0.04574  -0.04392  -1.18798
   D85        3.13397  -0.00076   0.00115  -0.04974  -0.04858   3.08539
   D86       -2.00368  -0.00134   0.00103  -0.05639  -0.05536  -2.05904
   D87        2.04221   0.00016   0.00183  -0.05001  -0.04819   1.99402
   D88        0.03706  -0.00080   0.00116  -0.05401  -0.05285  -0.01579
   D89        0.18328   0.00008   0.00026  -0.00678  -0.00654   0.17674
   D90       -2.91713   0.00013   0.00010   0.00040   0.00046  -2.91667
   D91       -2.99877   0.00001   0.00022  -0.00314  -0.00290  -3.00167
   D92        0.18401   0.00006   0.00006   0.00404   0.00410   0.18811
   D93       -1.58331  -0.00016   0.00031  -0.00756  -0.00725  -1.59056
   D94        1.56503  -0.00013   0.00013  -0.00554  -0.00541   1.55962
   D95        0.54028   0.00038   0.00067  -0.00421  -0.00354   0.53674
   D96       -2.59456   0.00041   0.00048  -0.00219  -0.00171  -2.59627
   D97        2.59266  -0.00046  -0.00049  -0.00722  -0.00771   2.58495
   D98       -0.54219  -0.00044  -0.00067  -0.00520  -0.00587  -0.54806
   D99        0.97110   0.00040  -0.00037   0.05482   0.05445   1.02555
   D100       3.06565   0.00069  -0.00078   0.06084   0.06006   3.12571
   D101      -1.16226   0.00013  -0.00033   0.05151   0.05120  -1.11106
   D102      -3.10182   0.00073  -0.00083   0.05669   0.05584  -3.04598
   D103      -1.00727   0.00103  -0.00124   0.06271   0.06145  -0.94582
   D104       1.04801   0.00047  -0.00079   0.05337   0.05258   1.10060
   D105      -1.07229   0.00012  -0.00156   0.05398   0.05242  -1.01987
   D106       1.02226   0.00042  -0.00197   0.06000   0.05802   1.08028
   D107       3.07754  -0.00014  -0.00152   0.05066   0.04916   3.12670
   D108       2.22049   0.00015  -0.00134   0.01604   0.01469   2.23518
   D109      -0.96984  -0.00004  -0.00021   0.00094   0.00073  -0.96911
   D110       0.01054  -0.00020  -0.00067   0.01344   0.01276   0.02330
   D111       3.10340  -0.00039   0.00046  -0.00166  -0.00120   3.10220
   D112      -2.03635   0.00058   0.00021   0.01711   0.01732  -2.01903
   D113       1.05651   0.00039   0.00134   0.00200   0.00335   1.05987
   D114      -1.05264  -0.00001  -0.00011   0.00030   0.00019  -1.05245
   D115       3.13677  -0.00002   0.00000  -0.00029  -0.00029   3.13648
   D116       1.04628  -0.00005   0.00003  -0.00095  -0.00092   1.04536
   D117       3.12356  -0.00032  -0.00043  -0.00257  -0.00300   3.12055
   D118       1.02978  -0.00033  -0.00032  -0.00316  -0.00349   1.02630
   D119      -1.06071  -0.00036  -0.00029  -0.00382  -0.00412  -1.06483
   D120       1.06601   0.00038   0.00028   0.00401   0.00430   1.07031
   D121      -1.02776   0.00037   0.00039   0.00342   0.00381  -1.02395
   D122      -3.11826   0.00034   0.00042   0.00276   0.00318  -3.11508
   D123      -1.15316   0.00007  -0.00061   0.00633   0.00572  -1.14744
   D124       3.03965   0.00001  -0.00037   0.00430   0.00393   3.04358
   D125       0.94293   0.00007   0.00001   0.00348   0.00349   0.94642
   D126       3.03776  -0.00004  -0.00071   0.00474   0.00402   3.04178
   D127       0.94738  -0.00010  -0.00047   0.00271   0.00223   0.94961
   D128      -1.14934  -0.00004  -0.00009   0.00189   0.00179  -1.14755
   D129       0.97685   0.00012   0.00040   0.00250   0.00291   0.97977
   D130      -1.11352   0.00006   0.00064   0.00048   0.00113  -1.11240
   D131       3.07295   0.00012   0.00102  -0.00034   0.00068   3.07363
   D132       3.11097  -0.00040   0.00063  -0.02051  -0.01983   3.09115
   D133      -0.02586  -0.00045   0.00167  -0.02694  -0.02521  -0.05107
   D134       0.01891  -0.00025  -0.00052  -0.00525  -0.00577   0.01314
   D135      -3.11793  -0.00030   0.00052  -0.01168  -0.01115  -3.12908
   D136      -3.10416   0.00033  -0.00088   0.01432   0.01351  -3.09065
   D137       0.02270   0.00040  -0.00086   0.01738   0.01657   0.03927
   D138      -0.00952   0.00004   0.00020  -0.00044  -0.00026  -0.00978
   D139       3.11734   0.00012   0.00021   0.00261   0.00279   3.12014
   D140      -3.13408   0.00002  -0.00018   0.00158   0.00140  -3.13268
   D141       0.00658   0.00002  -0.00011   0.00149   0.00138   0.00796
   D142       0.00082  -0.00001   0.00000  -0.00042  -0.00041   0.00041
   D143       3.14148   0.00000   0.00007  -0.00050  -0.00043   3.14105
   D144       3.13477  -0.00001   0.00016  -0.00120  -0.00104   3.13373
   D145      -0.00620  -0.00003   0.00011  -0.00173  -0.00162  -0.00782
   D146      -0.00014   0.00002  -0.00002   0.00079   0.00077   0.00063
   D147      -3.14112  -0.00001  -0.00008   0.00026   0.00019  -3.14093
   D148      -3.11700   0.00038  -0.00025   0.01346   0.01323  -3.10377
   D149      -0.01590   0.00028   0.00050   0.00641   0.00692  -0.00898
   D150       0.01991   0.00043  -0.00126   0.01975   0.01853   0.03844
   D151       3.12101   0.00032  -0.00051   0.01271   0.01222   3.13324
   D152      -0.00303   0.00017   0.00014   0.00512   0.00526   0.00223
   D153       3.13463   0.00002   0.00014   0.00034   0.00047   3.13510
   D154      -3.12986   0.00010   0.00012   0.00211   0.00224  -3.12762
   D155       0.00780  -0.00005   0.00012  -0.00267  -0.00255   0.00525
   D156      -0.00093   0.00000   0.00001   0.00002   0.00003  -0.00090
   D157       3.13843  -0.00001   0.00004  -0.00059  -0.00055   3.13788
   D158       3.14158  -0.00001  -0.00005   0.00011   0.00006  -3.14154
   D159      -0.00224  -0.00002  -0.00002  -0.00050  -0.00052  -0.00276
   D160      -0.00042  -0.00002   0.00002  -0.00077  -0.00075  -0.00117
   D161      -3.14093  -0.00002  -0.00002  -0.00060  -0.00062  -3.14154
   D162       3.14056   0.00000   0.00007  -0.00025  -0.00017   3.14039
   D163       0.00005   0.00000   0.00004  -0.00008  -0.00004   0.00002
   D164       3.10420  -0.00011   0.00060  -0.00860  -0.00797   3.09623
   D165      -0.01961  -0.00014   0.00025  -0.00742  -0.00715  -0.02676
   D166       0.00334  -0.00009  -0.00016  -0.00183  -0.00199   0.00135
   D167      -3.12047  -0.00012  -0.00051  -0.00065  -0.00117  -3.12164
   D168       0.00605  -0.00014  -0.00016  -0.00392  -0.00408   0.00198
   D169       3.13006  -0.00012   0.00019  -0.00513  -0.00493   3.12513
   D170      -3.13161   0.00000  -0.00015   0.00085   0.00070  -3.13092
   D171      -0.00761   0.00003   0.00019  -0.00036  -0.00016  -0.00776
   D172       0.00037   0.00000  -0.00002   0.00001  -0.00001   0.00036
   D173       3.14049   0.00000   0.00002  -0.00016  -0.00014   3.14035
   D174      -3.13899   0.00001  -0.00005   0.00062   0.00057  -3.13842
   D175       0.00113   0.00001  -0.00001   0.00045   0.00044   0.00158
   D176       0.00031   0.00001   0.00000   0.00037   0.00037   0.00068
   D177      -3.13981   0.00001  -0.00004   0.00053   0.00050  -3.13932
   D178       3.14081   0.00001   0.00003   0.00020   0.00023   3.14104
   D179       0.00069   0.00001   0.00000   0.00036   0.00036   0.00105
   D180       3.11598  -0.00024   0.00043  -0.01183  -0.01137   3.10462
   D181      -0.02082  -0.00011   0.00065  -0.00843  -0.00776  -0.02859
   D182      -0.01446   0.00002   0.00028   0.00071   0.00099  -0.01347
   D183       3.13191   0.00016   0.00050   0.00411   0.00459   3.13650
   D184       0.00325   0.00004  -0.00010   0.00134   0.00125   0.00450
   D185      -3.13702   0.00011  -0.00005   0.00375   0.00370  -3.13332
   D186       3.14002  -0.00010  -0.00031  -0.00210  -0.00241   3.13761
   D187      -0.00025  -0.00003  -0.00027   0.00031   0.00004  -0.00020
   D188       0.00473  -0.00004  -0.00003  -0.00147  -0.00150   0.00323
   D189      -3.14018  -0.00002   0.00008  -0.00096  -0.00089  -3.14107
   D190      -3.13818  -0.00012  -0.00008  -0.00387  -0.00395   3.14105
   D191       0.00010  -0.00010   0.00003  -0.00337  -0.00334  -0.00325
   D192      -0.00237  -0.00002  -0.00001  -0.00047  -0.00049  -0.00286
   D193       3.13923   0.00006   0.00004   0.00176   0.00180   3.14103
   D194      -3.14071  -0.00005  -0.00011  -0.00100  -0.00111   3.14137
   D195       0.00090   0.00003  -0.00007   0.00124   0.00117   0.00207
   D196      -0.00217  -0.00003   0.00004  -0.00241  -0.00237  -0.00454
   D197       2.09556   0.00043   0.00005   0.00146   0.00152   2.09708
   D198      -2.09516  -0.00050  -0.00012  -0.00560  -0.00573  -2.10089
   D199       3.13610  -0.00002   0.00015  -0.00191  -0.00177   3.13434
   D200      -1.04935   0.00044   0.00016   0.00196   0.00213  -1.04723
   D201       1.04312  -0.00049  -0.00001  -0.00510  -0.00513   1.03799
         Item               Value     Threshold  Converged?
 Maximum Force            0.010846     0.000450     NO 
 RMS     Force            0.001724     0.000300     NO 
 Maximum Displacement     1.376838     0.001800     NO 
 RMS     Displacement     0.205925     0.001200     NO 
 Predicted change in Energy=-3.522218D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -4.185291   -2.450022    0.391271
      2          9           0       -3.901471    3.439777   -2.932355
      3          9           0       -5.818407    3.575897   -1.925045
      4          9           0       -3.999245    4.103851   -0.870290
      5          8           0        4.616775   -1.055425   -0.056353
      6          8           0        0.759534   -1.232195   -1.700485
      7          8           0        4.254841   -2.826434    1.130801
      8          8           0       -5.501367   -2.862632    0.683133
      9          8           0       -3.483605   -3.212814   -0.567973
     10          7           0       -3.372321   -2.284165    1.775010
     11          7           0       -4.895851    0.108388    0.470891
     12          6           0        4.102403    0.105571   -0.744815
     13          6           0        3.039279   -0.308829   -1.767112
     14          6           0        3.552718    1.057370    0.328528
     15          6           0        5.309600    0.736366   -1.457552
     16          6           0        2.020083   -1.215058   -1.162384
     17          6           0        2.333294   -2.036933   -0.127035
     18          6           0        3.098485    2.402977   -0.201951
     19          6           0        1.410509   -3.009609    0.541883
     20          6           0        6.229041   -0.270059   -2.114434
     21          6           0        3.718657   -2.018282    0.366004
     22          6           0        0.880833   -4.044416   -0.444219
     23          6           0        0.326946   -2.302977    1.303584
     24          6           0        2.646602    3.292751    0.903123
     25          6           0        7.351040    0.417060   -2.848614
     26          6           0        1.988452   -4.829548   -1.097684
     27          6           0       -1.024514   -2.599863    1.132457
     28          6           0        0.709628   -1.363137    2.273790
     29          6           0        1.303537    3.308488    1.296697
     30          6           0        3.560997    4.130650    1.552678
     31          6           0       -2.006460   -1.950081    1.916723
     32          6           0       -0.249510   -0.723311    3.051153
     33          6           0       -1.602260   -1.005348    2.882539
     34          6           0        0.881934    4.150384    2.324417
     35          6           0        3.137338    4.970692    2.580836
     36          6           0        1.797486    4.982429    2.968206
     37          6           0       -4.222382   -0.827057   -0.246816
     38          6           0       -3.597756   -0.529179   -1.468866
     39          6           0       -3.680607    0.773298   -1.981272
     40          6           0       -4.381007    1.729844   -1.248313
     41          6           0       -4.975005    1.351854   -0.019396
     42          6           0       -4.519737    3.170531   -1.734824
     43          1           0        3.540949   -0.858215   -2.615214
     44          1           0        2.557798    0.610466   -2.195565
     45          1           0        4.370293    1.221782    1.084801
     46          1           0        2.704399    0.546018    0.862048
     47          1           0        4.913011    1.450975   -2.228720
     48          1           0        5.894177    1.331939   -0.705250
     49          1           0        2.258796    2.266588   -0.937295
     50          1           0        3.950769    2.890669   -0.752428
     51          1           0        2.018379   -3.571702    1.324945
     52          1           0        6.646456   -0.954980   -1.326139
     53          1           0        5.644411   -0.909740   -2.828822
     54          1           0        0.210539   -4.754277    0.114094
     55          1           0        0.260945   -3.526522   -1.225478
     56          1           0        6.951871    1.085510   -3.650790
     57          1           0        8.021969   -0.341351   -3.322319
     58          1           0        7.960460    1.037192   -2.145911
     59          1           0        0.748064   -0.633248   -2.462572
     60          1           0        2.613585   -4.167050   -1.745688
     61          1           0        1.557994   -5.642318   -1.733231
     62          1           0        2.654231   -5.292203   -0.327391
     63          1           0       -1.337071   -3.347000    0.379739
     64          1           0        1.779563   -1.142673    2.423916
     65          1           0        0.578018    2.653149    0.790795
     66          1           0        4.619086    4.124384    1.248293
     67          1           0        0.062304    0.008265    3.814145
     68          1           0       -2.347317   -0.500753    3.517590
     69          1           0       -0.176810    4.159440    2.625744
     70          1           0        3.862683    5.626588    3.086535
     71          1           0        1.463326    5.647769    3.778902
     72          1           0       -3.875479   -2.229964    2.634724
     73          1           0       -3.055901   -1.321665   -2.017271
     74          1           0       -3.206910    1.034871   -2.942010
     75          1           0       -5.537796    2.089634    0.586418
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0859591      0.0509038      0.0400141
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2796.5054667810 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.432995160042     A.U. after   16 cycles
             Convg  =    0.6914D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.002427042    0.006544948   -0.000283420
      2        9           0.000597320    0.001415978    0.001609863
      3        9          -0.000721304    0.000874613    0.000348080
      4        9           0.000137166    0.001161402   -0.000182259
      5        8           0.003369669    0.000264831    0.000304935
      6        8          -0.000214684   -0.000049309    0.000369000
      7        8           0.002287831   -0.002947329   -0.002949724
      8        8          -0.005208165   -0.001743684   -0.001332324
      9        8           0.001774604   -0.002320800    0.003218768
     10        7          -0.001678272   -0.005539663   -0.002868871
     11        7          -0.000943392    0.000459190    0.000069233
     12        6          -0.000728208    0.001385561    0.000385025
     13        6          -0.000664112   -0.000796035   -0.000384314
     14        6          -0.000059915    0.000715275    0.000771209
     15        6           0.001692188   -0.001246838    0.000131928
     16        6          -0.000410207    0.001919790    0.000578947
     17        6           0.000420168   -0.000974493   -0.000555873
     18        6          -0.001113753    0.001427552   -0.001930856
     19        6          -0.001762214    0.000407203    0.000744647
     20        6           0.001240483    0.001076856    0.000652100
     21        6          -0.005142084   -0.000373331    0.002270497
     22        6           0.001300550   -0.000128896   -0.000037086
     23        6          -0.000610993   -0.001035216    0.002146822
     24        6           0.000025177   -0.000260834    0.000473890
     25        6          -0.000515684   -0.000132164   -0.000133261
     26        6          -0.000445831    0.000288552   -0.000021561
     27        6           0.001898923   -0.000315098   -0.000579128
     28        6          -0.000292715   -0.000369743   -0.000105814
     29        6           0.000153420    0.000398888   -0.000493698
     30        6          -0.000504265    0.000279431   -0.000263620
     31        6           0.000197096    0.003548240    0.001195351
     32        6          -0.000750298   -0.000104649    0.000129365
     33        6           0.001874499    0.000761518   -0.000409688
     34        6           0.000673709   -0.000030814    0.000100252
     35        6          -0.000426909   -0.000448406    0.000302322
     36        6           0.000244916   -0.000439359    0.000475074
     37        6           0.000878485   -0.004022797   -0.000246006
     38        6           0.000671884   -0.000258524   -0.000715826
     39        6           0.001370018   -0.000875962    0.001519080
     40        6          -0.000360765   -0.001288549   -0.001016459
     41        6          -0.001213537    0.000464572   -0.001612752
     42        6          -0.000314855    0.001269262    0.000230754
     43        1           0.001117913   -0.000848177    0.001012878
     44        1          -0.000232390    0.000588273    0.000863968
     45        1           0.001146282    0.000679281   -0.000434795
     46        1          -0.000840279   -0.000847985   -0.001338633
     47        1          -0.000490190    0.000427290    0.000880799
     48        1           0.000198259    0.000949659   -0.000779005
     49        1          -0.000794361   -0.000006367    0.000867773
     50        1           0.001164527    0.000251982    0.000242595
     51        1           0.000425544   -0.000334852   -0.001972105
     52        1           0.000077347   -0.000418058   -0.000899350
     53        1          -0.000720944   -0.000434209    0.000445238
     54        1          -0.000708020   -0.000256608   -0.000834412
     55        1          -0.000756128    0.000859123    0.000105285
     56        1          -0.000244964    0.000368597    0.000505667
     57        1           0.000461001   -0.000557328    0.000280469
     58        1           0.000263913    0.000371197   -0.000503781
     59        1          -0.000272196   -0.000249956    0.000030408
     60        1           0.000295853    0.000492745    0.000421035
     61        1          -0.000313964   -0.000638901    0.000460379
     62        1           0.000433065   -0.000050631   -0.000658547
     63        1           0.000245722   -0.001099071    0.000183240
     64        1           0.000881161    0.000171635   -0.000427205
     65        1          -0.000262025   -0.000296552    0.000309552
     66        1           0.000518349   -0.000004843    0.000165203
     67        1           0.000351049    0.000497883   -0.000643543
     68        1          -0.000485663    0.000078563   -0.000424149
     69        1          -0.000586435    0.000033030   -0.000098495
     70        1           0.000403352    0.000399317   -0.000285845
     71        1          -0.000253423    0.000432869   -0.000464110
     72        1          -0.000323364    0.000441295    0.000813152
     73        1           0.000451555   -0.000977312    0.000169030
     74        1           0.000354305    0.000278724    0.000673311
     75        1          -0.000657836    0.000738216   -0.000570606
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006544948 RMS     0.001243066

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005630219 RMS     0.000880281
 Search for a local minimum.
 Step number   4 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4
 DE= -3.10D-03 DEPred=-3.52D-03 R= 8.79D-01
 SS=  1.41D+00  RLast= 4.72D-01 DXNew= 1.4270D+00 1.4157D+00
 Trust test= 8.79D-01 RLast= 4.72D-01 DXMaxT set to 1.42D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00235   0.00293   0.00338   0.00439   0.00442
     Eigenvalues ---    0.00478   0.00496   0.00506   0.00668   0.00699
     Eigenvalues ---    0.00770   0.00773   0.00935   0.00987   0.01181
     Eigenvalues ---    0.01218   0.01308   0.01325   0.01514   0.01522
     Eigenvalues ---    0.01555   0.01598   0.01724   0.01743   0.01918
     Eigenvalues ---    0.01954   0.02000   0.02140   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02159   0.02169   0.02215   0.02232   0.02249
     Eigenvalues ---    0.02276   0.02294   0.02317   0.03415   0.03518
     Eigenvalues ---    0.03592   0.03778   0.03924   0.04114   0.04302
     Eigenvalues ---    0.04545   0.04827   0.04873   0.04883   0.04962
     Eigenvalues ---    0.05235   0.05499   0.05557   0.05636   0.05656
     Eigenvalues ---    0.05697   0.05727   0.05863   0.06612   0.08138
     Eigenvalues ---    0.08219   0.08327   0.08502   0.08588   0.09184
     Eigenvalues ---    0.09254   0.09980   0.10017   0.10091   0.10244
     Eigenvalues ---    0.10346   0.12036   0.12106   0.12326   0.12386
     Eigenvalues ---    0.12698   0.12900   0.14681   0.15353   0.15942
     Eigenvalues ---    0.15991   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16033   0.16047   0.17077   0.18318
     Eigenvalues ---    0.18654   0.19125   0.20539   0.21892   0.21894
     Eigenvalues ---    0.21947   0.21997   0.22000   0.22000   0.22001
     Eigenvalues ---    0.22041   0.22272   0.22361   0.23336   0.23457
     Eigenvalues ---    0.23476   0.23515   0.24274   0.24598   0.24781
     Eigenvalues ---    0.24947   0.24963   0.24978   0.24989   0.24997
     Eigenvalues ---    0.24999   0.25000   0.25000   0.25000   0.25381
     Eigenvalues ---    0.25873   0.28261   0.28491   0.28597   0.29081
     Eigenvalues ---    0.29368   0.29871   0.30058   0.30247   0.30254
     Eigenvalues ---    0.30404   0.31373   0.31751   0.31934   0.32572
     Eigenvalues ---    0.33158   0.33656   0.33832   0.33874   0.33903
     Eigenvalues ---    0.33982   0.34030   0.34089   0.34089   0.34143
     Eigenvalues ---    0.34151   0.34235   0.34261   0.34266   0.34272
     Eigenvalues ---    0.34283   0.34327   0.34348   0.34519   0.34657
     Eigenvalues ---    0.35136   0.35164   0.35180   0.35204   0.35241
     Eigenvalues ---    0.35250   0.35263   0.35272   0.35281   0.35320
     Eigenvalues ---    0.35587   0.35740   0.37543   0.38327   0.41925
     Eigenvalues ---    0.42113   0.42350   0.42471   0.42643   0.43589
     Eigenvalues ---    0.43977   0.45783   0.46424   0.46469   0.46476
     Eigenvalues ---    0.46484   0.46488   0.46491   0.46685   0.47086
     Eigenvalues ---    0.47412   0.48976   0.50152   0.51453   0.51518
     Eigenvalues ---    0.51910   0.52929   0.53512   0.53933   0.55683
     Eigenvalues ---    0.70040   0.87898   0.94710   0.956611000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.81954351D-03 EMin= 2.35253107D-03
 Quartic linear search produced a step of  0.13474.
 Iteration  1 RMS(Cart)=  0.09462471 RMS(Int)=  0.00176054
 Iteration  2 RMS(Cart)=  0.00345246 RMS(Int)=  0.00020154
 Iteration  3 RMS(Cart)=  0.00000695 RMS(Int)=  0.00020153
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020153
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66410  -0.00563  -0.00202  -0.00752  -0.00954   2.65456
    R2        2.66871  -0.00428  -0.00164  -0.00578  -0.00742   2.66129
    R3        3.04895  -0.00177  -0.00028  -0.00754  -0.00781   3.04113
    R4        3.29623   0.00060   0.00018   0.00294   0.00312   3.29935
    R5        2.59714  -0.00192   0.00083  -0.00173  -0.00090   2.59623
    R6        2.59592  -0.00099   0.00048  -0.00058  -0.00011   2.59581
    R7        2.59754  -0.00097   0.00057  -0.00050   0.00007   2.59761
    R8        2.72964  -0.00228   0.00086  -0.00724  -0.00638   2.72325
    R9        2.61309  -0.00422   0.00211  -0.00850  -0.00639   2.60670
   R10        2.59026  -0.00063   0.00036  -0.00097  -0.00062   2.58964
   R11        1.83181   0.00013   0.00019   0.00031   0.00050   1.83231
   R12        2.33403  -0.00474   0.00073  -0.00528  -0.00455   2.32948
   R13        2.67065  -0.00347   0.00181  -0.00905  -0.00724   2.66341
   R14        1.88520   0.00046   0.00126   0.00066   0.00192   1.88711
   R15        2.56594  -0.00236   0.00095  -0.00303  -0.00208   2.56386
   R16        2.53030  -0.00166   0.00109  -0.00176  -0.00066   2.52963
   R17        2.89508  -0.00194   0.00163  -0.00479  -0.00317   2.89191
   R18        2.90314  -0.00270   0.00155  -0.00856  -0.00700   2.89613
   R19        2.90503  -0.00200   0.00045  -0.00635  -0.00590   2.89913
   R20        2.81925  -0.00126   0.00003  -0.00191  -0.00187   2.81737
   R21        2.13194  -0.00170  -0.00093  -0.00441  -0.00534   2.12660
   R22        2.12163  -0.00094  -0.00019  -0.00173  -0.00192   2.11971
   R23        2.86491  -0.00150   0.00107  -0.00521  -0.00414   2.86078
   R24        2.12744  -0.00121  -0.00043  -0.00317  -0.00360   2.12384
   R25        2.12606  -0.00162  -0.00060  -0.00431  -0.00491   2.12116
   R26        2.85952  -0.00031   0.00047  -0.00014   0.00033   2.85985
   R27        2.12344  -0.00105  -0.00001  -0.00241  -0.00242   2.12102
   R28        2.12323  -0.00116  -0.00070  -0.00289  -0.00359   2.11964
   R29        2.56720  -0.00223   0.00065  -0.00273  -0.00207   2.56513
   R30        2.83149  -0.00140   0.00115  -0.00397  -0.00282   2.82867
   R31        2.77903  -0.00019  -0.00049   0.00090   0.00042   2.77945
   R32        2.81378   0.00011  -0.00016  -0.00025  -0.00041   2.81337
   R33        2.12492  -0.00116  -0.00064  -0.00276  -0.00341   2.12152
   R34        2.12731  -0.00113  -0.00043  -0.00265  -0.00308   2.12423
   R35        2.88069   0.00071   0.00006   0.00041   0.00047   2.88116
   R36        2.83687   0.00140  -0.00008   0.00411   0.00403   2.84090
   R37        2.15349  -0.00181  -0.00006  -0.00477  -0.00483   2.14867
   R38        2.84718  -0.00006  -0.00004   0.00022   0.00018   2.84736
   R39        2.12522  -0.00094  -0.00044  -0.00193  -0.00237   2.12284
   R40        2.12234  -0.00089  -0.00033  -0.00178  -0.00211   2.12023
   R41        2.84733   0.00000  -0.00026  -0.00094  -0.00119   2.84613
   R42        2.12534  -0.00099  -0.00077  -0.00258  -0.00335   2.12199
   R43        2.12360  -0.00084  -0.00054  -0.00195  -0.00249   2.12111
   R44        2.63471   0.00115  -0.00036   0.00342   0.00307   2.63777
   R45        2.65306  -0.00064   0.00101  -0.00030   0.00070   2.65376
   R46        2.64492  -0.00011   0.00014   0.00014   0.00028   2.64521
   R47        2.64569  -0.00020   0.00015  -0.00003   0.00011   2.64581
   R48        2.11248  -0.00067  -0.00057  -0.00124  -0.00180   2.11068
   R49        2.11255  -0.00077  -0.00061  -0.00157  -0.00218   2.11037
   R50        2.11256  -0.00067  -0.00052  -0.00124  -0.00176   2.11080
   R51        2.11244  -0.00070  -0.00047  -0.00136  -0.00183   2.11061
   R52        2.11262  -0.00085  -0.00085  -0.00195  -0.00280   2.10981
   R53        2.11334  -0.00075  -0.00060  -0.00154  -0.00214   2.11120
   R54        2.67348  -0.00121  -0.00023  -0.00089  -0.00112   2.67237
   R55        2.08940  -0.00084  -0.00031  -0.00154  -0.00184   2.08756
   R56        2.62775  -0.00076   0.00024  -0.00077  -0.00053   2.62722
   R57        2.08376  -0.00096  -0.00017  -0.00243  -0.00260   2.08116
   R58        2.63395   0.00003   0.00003   0.00049   0.00052   2.63447
   R59        2.08023  -0.00050  -0.00027  -0.00112  -0.00138   2.07885
   R60        2.63362   0.00005   0.00004   0.00056   0.00060   2.63422
   R61        2.08062  -0.00054  -0.00028  -0.00121  -0.00149   2.07913
   R62        2.66491  -0.00173  -0.00005  -0.00223  -0.00228   2.66263
   R63        2.63067  -0.00028   0.00092   0.00042   0.00134   2.63200
   R64        2.08264  -0.00087  -0.00012  -0.00214  -0.00226   2.08037
   R65        2.08129  -0.00061  -0.00024  -0.00117  -0.00140   2.07989
   R66        2.63547   0.00004   0.00020   0.00060   0.00079   2.63627
   R67        2.08026  -0.00059  -0.00028  -0.00135  -0.00162   2.07864
   R68        2.63574   0.00004   0.00020   0.00057   0.00076   2.63651
   R69        2.08046  -0.00063  -0.00029  -0.00149  -0.00178   2.07868
   R70        2.08004  -0.00068  -0.00033  -0.00165  -0.00198   2.07807
   R71        2.65390  -0.00105   0.00044   0.00032   0.00076   2.65466
   R72        2.64958  -0.00248   0.00111  -0.00281  -0.00170   2.64788
   R73        2.08931  -0.00102  -0.00015  -0.00206  -0.00221   2.08711
   R74        2.63396  -0.00359   0.00199  -0.00401  -0.00201   2.63195
   R75        2.08370  -0.00080  -0.00015  -0.00147  -0.00162   2.08207
   R76        2.67645  -0.00258   0.00140  -0.00187  -0.00048   2.67597
   R77        2.88548  -0.00513   0.00346  -0.00702  -0.00356   2.88193
   R78        2.09416  -0.00114  -0.00047  -0.00251  -0.00298   2.09117
    A1        2.03351  -0.00001  -0.00177   0.00095  -0.00082   2.03269
    A2        1.89961   0.00046   0.00036   0.00027   0.00061   1.90022
    A3        1.90520  -0.00018  -0.00040  -0.00219  -0.00259   1.90260
    A4        1.96894  -0.00008   0.00143  -0.00059   0.00084   1.96979
    A5        1.83864   0.00096  -0.00010   0.00614   0.00603   1.84467
    A6        1.80164  -0.00132   0.00071  -0.00530  -0.00459   1.79705
    A7        2.06458   0.00023   0.00141  -0.00129   0.00013   2.06471
    A8        1.88787  -0.00059   0.00123  -0.00318  -0.00195   1.88592
    A9        2.21090   0.00177   0.00462   0.01386   0.01615   2.22705
   A10        2.08351  -0.00018   0.00293   0.00470   0.00533   2.08884
   A11        1.96947  -0.00139  -0.00033  -0.00469  -0.00738   1.96209
   A12        2.06640  -0.00140   0.00003  -0.00484  -0.00480   2.06159
   A13        1.92596   0.00092  -0.00065   0.00936   0.00870   1.93466
   A14        1.86751   0.00005  -0.00021  -0.00146  -0.00164   1.86587
   A15        1.84538  -0.00056   0.00005  -0.00151  -0.00148   1.84390
   A16        1.96655  -0.00129   0.00024  -0.01087  -0.01063   1.95592
   A17        1.92469   0.00012   0.00068   0.00205   0.00272   1.92741
   A18        1.92910   0.00081  -0.00015   0.00305   0.00290   1.93200
   A19        1.94754  -0.00079   0.00055  -0.00381  -0.00326   1.94428
   A20        1.90157   0.00045   0.00052   0.00569   0.00620   1.90778
   A21        1.90791   0.00007  -0.00051  -0.00365  -0.00417   1.90374
   A22        1.88883   0.00008  -0.00051   0.00199   0.00149   1.89031
   A23        1.93809   0.00024  -0.00021  -0.00226  -0.00250   1.93559
   A24        1.87817  -0.00002   0.00016   0.00253   0.00270   1.88087
   A25        1.99614  -0.00200   0.00120  -0.00861  -0.00744   1.98870
   A26        1.87546   0.00070  -0.00052   0.00616   0.00565   1.88111
   A27        1.89601   0.00050  -0.00037  -0.00278  -0.00321   1.89281
   A28        1.89972   0.00084  -0.00064   0.00742   0.00681   1.90653
   A29        1.92136   0.00034   0.00001  -0.00389  -0.00393   1.91743
   A30        1.87067  -0.00028   0.00026   0.00263   0.00291   1.87358
   A31        1.98833  -0.00094   0.00008  -0.00409  -0.00402   1.98431
   A32        1.87757   0.00047  -0.00006   0.00392   0.00387   1.88144
   A33        1.89193   0.00033  -0.00031   0.00028  -0.00004   1.89189
   A34        1.91719   0.00023   0.00025   0.00153   0.00178   1.91897
   A35        1.90401   0.00007   0.00024  -0.00235  -0.00212   1.90188
   A36        1.88183  -0.00013  -0.00024   0.00103   0.00079   1.88262
   A37        2.06772  -0.00028   0.00014  -0.00118  -0.00110   2.06662
   A38        2.09862   0.00056  -0.00058   0.00126   0.00061   2.09923
   A39        2.11637  -0.00026   0.00042   0.00047   0.00087   2.11725
   A40        2.20307  -0.00130  -0.00078  -0.00573  -0.00658   2.19649
   A41        2.05447   0.00041   0.00055   0.00265   0.00318   2.05765
   A42        2.02498   0.00090   0.00026   0.00369   0.00388   2.02886
   A43        1.94081  -0.00049   0.00086  -0.00317  -0.00232   1.93849
   A44        1.92294  -0.00010   0.00013  -0.00220  -0.00208   1.92086
   A45        1.90581   0.00051  -0.00028   0.00488   0.00460   1.91042
   A46        1.90837   0.00022  -0.00033   0.00016  -0.00018   1.90819
   A47        1.91113   0.00002  -0.00021   0.00060   0.00039   1.91152
   A48        1.87353  -0.00015  -0.00020  -0.00014  -0.00034   1.87319
   A49        1.94537  -0.00014   0.00073  -0.00147  -0.00072   1.94465
   A50        1.94494  -0.00189   0.00059  -0.01045  -0.00985   1.93509
   A51        1.87387   0.00058  -0.00010   0.00059   0.00049   1.87436
   A52        1.97899   0.00218  -0.00151   0.01107   0.00955   1.98854
   A53        1.87027  -0.00077   0.00000  -0.00359  -0.00362   1.86665
   A54        1.84267   0.00003   0.00031   0.00393   0.00424   1.84691
   A55        1.93981  -0.00023   0.00092  -0.00086   0.00005   1.93987
   A56        1.90319   0.00028  -0.00026   0.00236   0.00210   1.90529
   A57        1.91628   0.00028  -0.00002   0.00308   0.00306   1.91934
   A58        1.92081  -0.00016   0.00024  -0.00229  -0.00205   1.91876
   A59        1.91500  -0.00008  -0.00004  -0.00138  -0.00142   1.91358
   A60        1.86731  -0.00008  -0.00091  -0.00087  -0.00178   1.86553
   A61        1.94205   0.00060   0.00125   0.00159   0.00281   1.94486
   A62        2.11564  -0.00036  -0.00091  -0.00181  -0.00273   2.11291
   A63        2.22466  -0.00022  -0.00037   0.00075   0.00034   2.22500
   A64        1.95935  -0.00050   0.00092  -0.00362  -0.00269   1.95665
   A65        1.89064   0.00056  -0.00050   0.00502   0.00451   1.89515
   A66        1.90556   0.00053  -0.00102   0.00452   0.00349   1.90905
   A67        1.90130  -0.00029   0.00041  -0.00413  -0.00371   1.89759
   A68        1.92211  -0.00021   0.00042  -0.00309  -0.00266   1.91945
   A69        1.88309  -0.00005  -0.00028   0.00160   0.00129   1.88438
   A70        2.13784   0.00170  -0.00098   0.00664   0.00561   2.14345
   A71        2.05896  -0.00133   0.00072  -0.00493  -0.00427   2.05468
   A72        2.08470  -0.00036   0.00016  -0.00055  -0.00044   2.08426
   A73        2.10207  -0.00018   0.00007  -0.00063  -0.00057   2.10150
   A74        2.09874   0.00003   0.00013   0.00010   0.00022   2.09896
   A75        2.08235   0.00015  -0.00019   0.00055   0.00035   2.08270
   A76        1.93528   0.00002   0.00029   0.00011   0.00039   1.93567
   A77        1.92200   0.00003   0.00049   0.00019   0.00068   1.92268
   A78        1.93119   0.00013   0.00041   0.00080   0.00121   1.93240
   A79        1.89220  -0.00003  -0.00035  -0.00018  -0.00053   1.89167
   A80        1.89022  -0.00007  -0.00049  -0.00046  -0.00095   1.88927
   A81        1.89179  -0.00008  -0.00040  -0.00050  -0.00090   1.89090
   A82        1.93230   0.00017   0.00039   0.00116   0.00155   1.93385
   A83        1.92020  -0.00004   0.00030  -0.00105  -0.00075   1.91945
   A84        1.93316   0.00019   0.00034   0.00117   0.00151   1.93466
   A85        1.89299  -0.00007  -0.00016  -0.00001  -0.00017   1.89282
   A86        1.88761  -0.00012  -0.00062  -0.00002  -0.00065   1.88696
   A87        1.89656  -0.00015  -0.00028  -0.00129  -0.00158   1.89498
   A88        2.10243  -0.00056   0.00045  -0.00249  -0.00205   2.10039
   A89        2.09609   0.00072  -0.00123   0.00297   0.00172   2.09781
   A90        2.08466  -0.00016   0.00077  -0.00049   0.00026   2.08492
   A91        2.10173   0.00020  -0.00048   0.00113   0.00064   2.10237
   A92        2.08565  -0.00025  -0.00014  -0.00193  -0.00208   2.08358
   A93        2.09574   0.00006   0.00063   0.00085   0.00148   2.09722
   A94        2.09946  -0.00004   0.00015  -0.00018  -0.00003   2.09943
   A95        2.09038   0.00009  -0.00031   0.00038   0.00007   2.09044
   A96        2.09334  -0.00005   0.00016  -0.00020  -0.00004   2.09331
   A97        2.09957  -0.00006   0.00014  -0.00027  -0.00013   2.09944
   A98        2.08976   0.00007  -0.00031   0.00024  -0.00006   2.08970
   A99        2.09385  -0.00001   0.00017   0.00003   0.00020   2.09404
   A100       2.10208   0.00125   0.00103   0.00585   0.00683   2.10891
   A101       2.09908  -0.00211  -0.00076  -0.00854  -0.00937   2.08971
   A102       2.08106   0.00088  -0.00030   0.00351   0.00317   2.08423
   A103       2.10520   0.00001  -0.00010   0.00006  -0.00004   2.10516
   A104       2.09130   0.00016   0.00010   0.00118   0.00127   2.09257
   A105       2.08665  -0.00017   0.00000  -0.00119  -0.00120   2.08545
   A106       2.09117  -0.00017   0.00028  -0.00150  -0.00122   2.08995
   A107       2.10358   0.00017  -0.00042   0.00164   0.00120   2.10478
   A108       2.08829   0.00000   0.00014   0.00002   0.00014   2.08843
   A109       2.09689  -0.00005   0.00000  -0.00014  -0.00014   2.09675
   A110       2.09176   0.00002  -0.00004  -0.00003  -0.00007   2.09169
   A111       2.09453   0.00003   0.00004   0.00017   0.00021   2.09475
   A112       2.09669  -0.00002   0.00000  -0.00003  -0.00002   2.09667
   A113       2.09173   0.00003  -0.00003   0.00013   0.00010   2.09183
   A114       2.09476  -0.00001   0.00003  -0.00011  -0.00007   2.09469
   A115       2.09140   0.00001  -0.00009   0.00006  -0.00002   2.09138
   A116       2.09592   0.00000   0.00005   0.00000   0.00005   2.09597
   A117       2.09586  -0.00001   0.00003  -0.00006  -0.00002   2.09584
   A118       2.04676  -0.00073   0.00100  -0.00258  -0.00158   2.04518
   A119       2.10159  -0.00005  -0.00093  -0.00074  -0.00167   2.09992
   A120       2.13461   0.00079  -0.00009   0.00332   0.00323   2.13784
   A121       2.08147  -0.00037   0.00018  -0.00089  -0.00071   2.08075
   A122       2.09158   0.00058  -0.00049   0.00282   0.00233   2.09391
   A123       2.11010  -0.00022   0.00031  -0.00192  -0.00161   2.10849
   A124       2.06579  -0.00021   0.00044  -0.00097  -0.00054   2.06525
   A125       2.10995   0.00000  -0.00052  -0.00060  -0.00111   2.10883
   A126       2.10744   0.00022   0.00008   0.00157   0.00165   2.10910
   A127       2.07587   0.00062  -0.00114   0.00062  -0.00051   2.07536
   A128       2.12423  -0.00058   0.00154  -0.00026   0.00128   2.12551
   A129       2.08308  -0.00004  -0.00040  -0.00037  -0.00077   2.08231
   A130       2.14215   0.00057   0.00059   0.00278   0.00336   2.14551
   A131       2.03545  -0.00025   0.00037  -0.00109  -0.00072   2.03473
   A132       2.10558  -0.00032  -0.00096  -0.00169  -0.00264   2.10294
   A133       1.82020   0.00114  -0.00077   0.00208   0.00131   1.82150
   A134       1.81798   0.00116  -0.00079   0.00236   0.00156   1.81954
   A135       2.00600  -0.00160   0.00160  -0.00330  -0.00171   2.00430
   A136       1.81801   0.00085  -0.00116   0.00190   0.00074   1.81876
   A137       1.99154  -0.00053   0.00039  -0.00101  -0.00063   1.99091
   A138       1.98870  -0.00057   0.00035  -0.00113  -0.00078   1.98792
    D1        3.08350  -0.00032  -0.01786  -0.05976  -0.07783   3.00566
    D2       -0.28375   0.00060   0.00968   0.01961   0.02951  -0.25424
    D3        0.79828  -0.00063  -0.01693  -0.06079  -0.07793   0.72035
    D4       -2.56896   0.00029   0.01062   0.01858   0.02941  -2.53955
    D5       -1.17727  -0.00098  -0.01782  -0.06475  -0.08278  -1.26005
    D6        1.73867  -0.00006   0.00973   0.01462   0.02456   1.76323
    D7        0.90109   0.00042   0.00839   0.06984   0.07823   0.97932
    D8       -2.21815   0.00035   0.00998   0.06923   0.07922  -2.13894
    D9        3.09724   0.00090   0.00593   0.07355   0.07948  -3.10647
   D10       -0.02201   0.00083   0.00752   0.07295   0.08047   0.05846
   D11       -1.11733   0.00063   0.00780   0.07311   0.08090  -1.03644
   D12        2.04660   0.00056   0.00939   0.07251   0.08189   2.12849
   D13       -0.75710   0.00003   0.00162   0.00173   0.00337  -0.75373
   D14        1.38812  -0.00096   0.00139  -0.00687  -0.00547   1.38265
   D15       -2.83825  -0.00028   0.00113  -0.00480  -0.00366  -2.84191
   D16       -2.93842  -0.00002  -0.00092   0.01176   0.01087  -2.92755
   D17        0.24422  -0.00052  -0.00009  -0.00118  -0.00126   0.24296
   D18        0.04017   0.00004  -0.00014   0.00441   0.00427   0.04444
   D19       -3.06890  -0.00025   0.00071  -0.01462  -0.01390  -3.08280
   D20       -0.81249   0.00103   0.01544   0.07185   0.08704  -0.72544
   D21        2.37639   0.00055   0.01628   0.05156   0.06762   2.44401
   D22        2.54229   0.00006  -0.01120  -0.00399  -0.01497   2.52731
   D23       -0.55202  -0.00041  -0.01035  -0.02428  -0.03439  -0.58642
   D24       -3.10494  -0.00013   0.00123  -0.00274  -0.00150  -3.10644
   D25        0.01385  -0.00008  -0.00040  -0.00219  -0.00259   0.01127
   D26       -0.00560   0.00002   0.00036   0.00054   0.00090  -0.00470
   D27        3.13378   0.00006   0.00007   0.00157   0.00164   3.13542
   D28        0.86411  -0.00008  -0.00181  -0.00651  -0.00833   0.85578
   D29       -1.22040   0.00001  -0.00186  -0.01031  -0.01218  -1.23258
   D30        3.01474  -0.00027  -0.00206  -0.01453  -0.01659   2.99815
   D31       -1.22213   0.00007  -0.00126  -0.00391  -0.00515  -1.22728
   D32        2.97654   0.00016  -0.00130  -0.00771  -0.00899   2.96754
   D33        0.92849  -0.00011  -0.00150  -0.01193  -0.01341   0.91508
   D34        2.89645  -0.00014  -0.00174  -0.00153  -0.00326   2.89319
   D35        0.81193  -0.00005  -0.00178  -0.00533  -0.00710   0.80483
   D36       -1.23611  -0.00032  -0.00198  -0.00955  -0.01152  -1.24762
   D37        3.03575  -0.00011  -0.00727  -0.04053  -0.04783   2.98792
   D38        0.92489  -0.00040  -0.00686  -0.04887  -0.05574   0.86914
   D39       -1.09353  -0.00069  -0.00670  -0.05377  -0.06048  -1.15401
   D40       -1.12764   0.00029  -0.00808  -0.03653  -0.04461  -1.17225
   D41        3.04468   0.00000  -0.00767  -0.04487  -0.05253   2.99216
   D42        1.02626  -0.00029  -0.00751  -0.04977  -0.05726   0.96900
   D43        1.03453   0.00011  -0.00714  -0.03949  -0.04663   0.98789
   D44       -1.07633  -0.00018  -0.00672  -0.04783  -0.05455  -1.13089
   D45       -3.09475  -0.00047  -0.00656  -0.05274  -0.05929   3.12915
   D46        0.73279   0.00027   0.00319   0.03218   0.03536   0.76815
   D47        2.86234   0.00029   0.00352   0.03428   0.03780   2.90014
   D48       -1.39032   0.00056   0.00305   0.03770   0.04075  -1.34957
   D49       -1.34920  -0.00057   0.00358   0.02081   0.02440  -1.32480
   D50        0.78035  -0.00055   0.00391   0.02292   0.02683   0.80718
   D51        2.81087  -0.00027   0.00344   0.02634   0.02979   2.84066
   D52        2.74791   0.00042   0.00290   0.03113   0.03403   2.78194
   D53       -1.40572   0.00045   0.00323   0.03323   0.03647  -1.36926
   D54        0.62480   0.00072   0.00276   0.03666   0.03942   0.66422
   D55        2.66987  -0.00015   0.00081  -0.00934  -0.00852   2.66135
   D56       -0.50459   0.00017  -0.00007   0.00990   0.00984  -0.49475
   D57       -1.52127  -0.00001   0.00146  -0.00335  -0.00188  -1.52315
   D58        1.58746   0.00030   0.00058   0.01589   0.01647   1.60394
   D59        0.53650   0.00016   0.00122  -0.00036   0.00086   0.53736
   D60       -2.63795   0.00047   0.00034   0.01888   0.01922  -2.61873
   D61       -3.08994  -0.00027   0.00327  -0.00192   0.00137  -3.08856
   D62        1.07444  -0.00016   0.00304   0.00149   0.00454   1.07898
   D63       -0.97913  -0.00022   0.00337   0.00003   0.00342  -0.97571
   D64       -0.99255  -0.00008   0.00294   0.00566   0.00860  -0.98395
   D65       -3.11135   0.00003   0.00270   0.00906   0.01176  -3.09959
   D66        1.11826  -0.00004   0.00304   0.00761   0.01065   1.12891
   D67        1.05305   0.00026   0.00289   0.01097   0.01385   1.06690
   D68       -1.06576   0.00037   0.00265   0.01438   0.01702  -1.04874
   D69       -3.11933   0.00031   0.00299   0.01292   0.01590  -3.10343
   D70        3.09383   0.00017   0.00054   0.01010   0.01064   3.10447
   D71       -1.06884   0.00002   0.00125   0.00826   0.00951  -1.05932
   D72        0.97183   0.00024   0.00000   0.01034   0.01033   0.98216
   D73        0.98628   0.00004   0.00037   0.00673   0.00710   0.99338
   D74        3.10680  -0.00012   0.00109   0.00489   0.00597   3.11277
   D75       -1.13572   0.00010  -0.00017   0.00696   0.00679  -1.12893
   D76       -1.07294   0.00001   0.00037   0.00599   0.00636  -1.06658
   D77        1.04758  -0.00014   0.00109   0.00414   0.00523   1.05281
   D78        3.08824   0.00008  -0.00017   0.00622   0.00605   3.09430
   D79       -0.00800   0.00006  -0.00054  -0.00286  -0.00336  -0.01137
   D80        3.09257   0.00048   0.00004   0.01595   0.01599   3.10856
   D81       -3.11616  -0.00024   0.00034  -0.02239  -0.02203  -3.13819
   D82       -0.01558   0.00018   0.00092  -0.00359  -0.00268  -0.01826
   D83        1.04215   0.00040  -0.00688  -0.03599  -0.04288   0.99927
   D84       -1.18798  -0.00089  -0.00592  -0.04127  -0.04721  -1.23518
   D85        3.08539  -0.00026  -0.00655  -0.04079  -0.04735   3.03804
   D86       -2.05904  -0.00001  -0.00746  -0.05450  -0.06194  -2.12098
   D87        1.99402  -0.00130  -0.00649  -0.05978  -0.06626   1.92776
   D88       -0.01579  -0.00067  -0.00712  -0.05930  -0.06641  -0.08221
   D89        0.17674   0.00020  -0.00088  -0.00021  -0.00112   0.17562
   D90       -2.91667  -0.00041   0.00006  -0.01542  -0.01539  -2.93206
   D91       -3.00167   0.00054  -0.00039   0.01645   0.01612  -2.98556
   D92        0.18811  -0.00007   0.00055   0.00124   0.00185   0.18996
   D93       -1.59056   0.00017  -0.00098  -0.00152  -0.00249  -1.59305
   D94        1.55962   0.00015  -0.00073  -0.00299  -0.00372   1.55590
   D95        0.53674  -0.00012  -0.00048  -0.00625  -0.00673   0.53001
   D96       -2.59627  -0.00014  -0.00023  -0.00773  -0.00796  -2.60422
   D97        2.58495  -0.00016  -0.00104  -0.00598  -0.00702   2.57793
   D98       -0.54806  -0.00018  -0.00079  -0.00745  -0.00825  -0.55631
   D99        1.02555   0.00054   0.00734   0.04153   0.04887   1.07442
   D100       3.12571   0.00023   0.00809   0.03748   0.04556  -3.11192
   D101      -1.11106   0.00078   0.00690   0.04470   0.05161  -1.05945
   D102      -3.04598  -0.00038   0.00752   0.03509   0.04262  -3.00336
   D103      -0.94582  -0.00068   0.00828   0.03104   0.03931  -0.90651
   D104       1.10060  -0.00014   0.00709   0.03826   0.04536   1.14596
   D105      -1.01987   0.00038   0.00706   0.04378   0.05084  -0.96903
   D106       1.08028   0.00008   0.00782   0.03973   0.04753   1.12781
   D107       3.12670   0.00062   0.00662   0.04695   0.05358  -3.10291
   D108       2.23518  -0.00020   0.00198  -0.02012  -0.01816   2.21702
   D109      -0.96911   0.00015   0.00010   0.00137   0.00147  -0.96764
   D110       0.02330  -0.00020   0.00172  -0.01842  -0.01668   0.00662
   D111       3.10220   0.00015  -0.00016   0.00308   0.00295   3.10515
   D112      -2.01903  -0.00045   0.00233  -0.02243  -0.02013  -2.03915
   D113       1.05987  -0.00010   0.00045  -0.00094  -0.00049   1.05938
   D114      -1.05245  -0.00002   0.00003  -0.00046  -0.00044  -1.05288
   D115       3.13648  -0.00001  -0.00004  -0.00043  -0.00047   3.13602
   D116       1.04536  -0.00001  -0.00012  -0.00044  -0.00057   1.04479
   D117       3.12055  -0.00012  -0.00040  -0.00134  -0.00174   3.11881
   D118       1.02630  -0.00011  -0.00047  -0.00130  -0.00177   1.02453
   D119      -1.06483  -0.00011  -0.00055  -0.00132  -0.00187  -1.06670
   D120       1.07031   0.00012   0.00058   0.00191   0.00248   1.07279
   D121      -1.02395   0.00013   0.00051   0.00194   0.00245  -1.02150
   D122      -3.11508   0.00013   0.00043   0.00193   0.00235  -3.11272
   D123      -1.14744   0.00004   0.00077   0.01127   0.01204  -1.13540
   D124       3.04358   0.00004   0.00053   0.01122   0.01175   3.05534
   D125       0.94642   0.00013   0.00047   0.01277   0.01324   0.95966
   D126       3.04178  -0.00015   0.00054   0.01005   0.01059   3.05236
   D127       0.94961  -0.00014   0.00030   0.01000   0.01030   0.95991
   D128      -1.14755  -0.00005   0.00024   0.01154   0.01178  -1.13576
   D129       0.97977   0.00021   0.00039   0.01238   0.01278   0.99254
   D130      -1.11240   0.00022   0.00015   0.01233   0.01249  -1.09991
   D131       3.07363   0.00031   0.00009   0.01388   0.01397   3.08760
   D132       3.09115   0.00009  -0.00267   0.00584   0.00323   3.09437
   D133      -0.05107  -0.00019  -0.00340  -0.00487  -0.00824  -0.05931
   D134       0.01314  -0.00024  -0.00078  -0.01582  -0.01660  -0.00346
   D135      -3.12908  -0.00051  -0.00150  -0.02653  -0.02807   3.12604
   D136      -3.09065  -0.00025   0.00182  -0.01116  -0.00927  -3.09992
   D137       0.03927  -0.00012   0.00223  -0.00551  -0.00323   0.03604
   D138      -0.00978   0.00017  -0.00004   0.00994   0.00991   0.00013
   D139       3.12014   0.00030   0.00038   0.01559   0.01595   3.13608
   D140      -3.13268  -0.00001   0.00019  -0.00060  -0.00041  -3.13310
   D141       0.00796   0.00002   0.00019   0.00066   0.00084   0.00881
   D142       0.00041   0.00001  -0.00006   0.00086   0.00080   0.00121
   D143       3.14105   0.00004  -0.00006   0.00212   0.00206  -3.14008
   D144       3.13373   0.00000  -0.00014   0.00033   0.00019   3.13392
   D145      -0.00782  -0.00001  -0.00022  -0.00010  -0.00031  -0.00814
   D146       0.00063  -0.00002   0.00010  -0.00112  -0.00102  -0.00039
   D147      -3.14093  -0.00003   0.00003  -0.00155  -0.00152   3.14073
   D148      -3.10377  -0.00022   0.00178  -0.00719  -0.00550  -3.10927
   D149      -0.00898   0.00017   0.00093   0.01257   0.01352   0.00454
   D150       0.03844   0.00005   0.00250   0.00345   0.00588   0.04432
   D151       3.13324   0.00044   0.00165   0.02321   0.02490  -3.12505
   D152       0.00223  -0.00004   0.00071  -0.00083  -0.00010   0.00213
   D153       3.13510   0.00011   0.00006   0.00443   0.00448   3.13958
   D154      -3.12762  -0.00016   0.00030  -0.00649  -0.00616  -3.13378
   D155       0.00525  -0.00002  -0.00034  -0.00124  -0.00158   0.00367
   D156      -0.00090   0.00000   0.00000  -0.00013  -0.00013  -0.00103
   D157       3.13788   0.00003  -0.00007   0.00091   0.00084   3.13872
   D158      -3.14154  -0.00003   0.00001  -0.00139  -0.00139   3.14025
   D159      -0.00276   0.00000  -0.00007  -0.00035  -0.00042  -0.00319
   D160      -0.00117   0.00001  -0.00010   0.00067   0.00057  -0.00061
   D161      -3.14154  -0.00001  -0.00008  -0.00040  -0.00048   3.14116
   D162       3.14039   0.00002  -0.00002   0.00109   0.00107   3.14145
   D163       0.00002   0.00000   0.00000   0.00003   0.00002   0.00004
   D164       3.09623   0.00045  -0.00107   0.01675   0.01561   3.11184
   D165      -0.02676   0.00019  -0.00096   0.00644   0.00541  -0.02135
   D166       0.00135  -0.00003  -0.00027  -0.00336  -0.00364  -0.00229
   D167      -3.12164  -0.00028  -0.00016  -0.01368  -0.01384  -3.13548
   D168       0.00198  -0.00003  -0.00055  -0.00242  -0.00300  -0.00102
   D169       3.12513   0.00023  -0.00066   0.00782   0.00711   3.13225
   D170      -3.13092  -0.00017   0.00009  -0.00767  -0.00757  -3.13849
   D171      -0.00776   0.00008  -0.00002   0.00257   0.00254  -0.00522
   D172       0.00036  -0.00001   0.00000  -0.00033  -0.00034   0.00002
   D173       3.14035   0.00002  -0.00002   0.00072   0.00071   3.14106
   D174      -3.13842  -0.00003   0.00008  -0.00138  -0.00130  -3.13972
   D175       0.00158  -0.00001   0.00006  -0.00032  -0.00026   0.00132
   D176       0.00068   0.00000   0.00005   0.00007   0.00012   0.00079
   D177      -3.13932  -0.00002   0.00007  -0.00099  -0.00093  -3.14024
   D178       3.14104   0.00002   0.00003   0.00113   0.00117  -3.14098
   D179       0.00105   0.00000   0.00005   0.00008   0.00012   0.00117
   D180       3.10462   0.00011  -0.00153   0.00236   0.00083   3.10545
   D181      -0.02859   0.00007  -0.00105   0.00127   0.00023  -0.02836
   D182      -0.01347   0.00006   0.00013   0.00181   0.00194  -0.01153
   D183       3.13650   0.00002   0.00062   0.00072   0.00134   3.13784
   D184       0.00450   0.00000   0.00017   0.00020   0.00038   0.00488
   D185      -3.13332  -0.00004   0.00050  -0.00068  -0.00017  -3.13349
   D186       3.13761   0.00005  -0.00032   0.00133   0.00101   3.13862
   D187      -0.00020   0.00001   0.00001   0.00045   0.00046   0.00026
   D188       0.00323  -0.00006  -0.00020  -0.00177  -0.00197   0.00126
   D189      -3.14107  -0.00005  -0.00012  -0.00123  -0.00136   3.14076
   D190       3.14105  -0.00002  -0.00053  -0.00090  -0.00143   3.13962
   D191      -0.00325  -0.00001  -0.00045  -0.00036  -0.00081  -0.00406
   D192      -0.00286   0.00005  -0.00007   0.00146   0.00139  -0.00147
   D193       3.14103   0.00001   0.00024   0.00038   0.00062  -3.14153
   D194       3.14137   0.00005  -0.00015   0.00094   0.00079  -3.14102
   D195       0.00207   0.00000   0.00016  -0.00014   0.00002   0.00210
   D196      -0.00454  -0.00001  -0.00032  -0.00175  -0.00207  -0.00661
   D197       2.09708  -0.00016   0.00021  -0.00235  -0.00215   2.09493
   D198      -2.10089   0.00013  -0.00077  -0.00145  -0.00223  -2.10312
   D199       3.13434  -0.00001  -0.00024  -0.00121  -0.00145   3.13289
   D200      -1.04723  -0.00016   0.00029  -0.00182  -0.00153  -1.04876
   D201       1.03799   0.00014  -0.00069  -0.00092  -0.00161   1.03638
         Item               Value     Threshold  Converged?
 Maximum Force            0.005630     0.000450     NO 
 RMS     Force            0.000880     0.000300     NO 
 Maximum Displacement     0.407814     0.001800     NO 
 RMS     Displacement     0.095981     0.001200     NO 
 Predicted change in Energy=-1.036764D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -4.048078   -2.539429    0.405601
      2          9           0       -4.180531    3.333024   -2.950607
      3          9           0       -6.002072    3.437599   -1.775087
      4          9           0       -4.105594    4.004549   -0.888977
      5          8           0        4.662322   -0.888176   -0.034188
      6          8           0        0.862873   -1.264799   -1.770766
      7          8           0        4.371017   -2.677397    1.140042
      8          8           0       -5.333535   -3.010659    0.719950
      9          8           0       -3.328920   -3.272970   -0.557735
     10          7           0       -3.224026   -2.324519    1.771102
     11          7           0       -4.800721    0.003907    0.540035
     12          6           0        4.098596    0.241784   -0.728539
     13          6           0        3.086285   -0.215495   -1.781175
     14          6           0        3.458211    1.142933    0.332876
     15          6           0        5.283892    0.949841   -1.397386
     16          6           0        2.111750   -1.189511   -1.211681
     17          6           0        2.447655   -1.999449   -0.175475
     18          6           0        2.999035    2.484882   -0.196363
     19          6           0        1.555028   -3.012836    0.470181
     20          6           0        6.254836    0.005008   -2.071805
     21          6           0        3.815458   -1.904372    0.356869
     22          6           0        1.039891   -4.027823   -0.544203
     23          6           0        0.470532   -2.341666    1.266060
     24          6           0        2.455323    3.334419    0.898674
     25          6           0        7.365847    0.761861   -2.752353
     26          6           0        2.158114   -4.810458   -1.180932
     27          6           0       -0.883943   -2.631562    1.093564
     28          6           0        0.858976   -1.424009    2.255559
     29          6           0        1.090302    3.304629    1.207256
     30          6           0        3.304327    4.178419    1.624718
     31          6           0       -1.857114   -2.010455    1.910265
     32          6           0       -0.094204   -0.807750    3.058374
     33          6           0       -1.448214   -1.091429    2.896918
     34          6           0        0.582124    4.108702    2.226442
     35          6           0        2.794306    4.980885    2.644067
     36          6           0        1.432688    4.947930    2.946447
     37          6           0       -4.176588   -0.919701   -0.233361
     38          6           0       -3.672405   -0.618788   -1.509556
     39          6           0       -3.826731    0.677878   -2.017687
     40          6           0       -4.473956    1.624721   -1.227504
     41          6           0       -4.946165    1.241630    0.051359
     42          6           0       -4.683708    3.058835   -1.701949
     43          1           0        3.631460   -0.715681   -2.629116
     44          1           0        2.558091    0.682739   -2.196393
     45          1           0        4.215486    1.305518    1.147260
     46          1           0        2.590355    0.595028    0.787366
     47          1           0        4.871153    1.674951   -2.148139
     48          1           0        5.831642    1.538587   -0.615416
     49          1           0        2.209347    2.339579   -0.980991
     50          1           0        3.864058    3.010474   -0.685320
     51          1           0        2.182738   -3.587238    1.224415
     52          1           0        6.682330   -0.694561   -1.303826
     53          1           0        5.713843   -0.627858   -2.823892
     54          1           0        0.353469   -4.743511   -0.017380
     55          1           0        0.445660   -3.496184   -1.334221
     56          1           0        6.960033    1.445925   -3.536500
     57          1           0        8.074986    0.049541   -3.239058
     58          1           0        7.936013    1.375801   -2.013670
     59          1           0        0.832829   -0.653251   -2.522608
     60          1           0        2.811702   -4.142397   -1.792451
     61          1           0        1.738503   -5.601291   -1.848016
     62          1           0        2.793138   -5.300799   -0.403476
     63          1           0       -1.204968   -3.340269    0.309337
     64          1           0        1.928194   -1.199702    2.394603
     65          1           0        0.416864    2.643122    0.642402
     66          1           0        4.378480    4.206463    1.388253
     67          1           0        0.220780   -0.091237    3.832546
     68          1           0       -2.188681   -0.601119    3.547062
     69          1           0       -0.492201    4.081507    2.460994
     70          1           0        3.467886    5.641023    3.210188
     71          1           0        1.030968    5.582243    3.749896
     72          1           0       -3.708417   -2.312359    2.644288
     73          1           0       -3.168102   -1.402356   -2.102436
     74          1           0       -3.448279    0.940872   -3.018457
     75          1           0       -5.464055    1.972744    0.700845
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0864756      0.0510392      0.0401326
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2798.6740219273 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.434072265783     A.U. after   14 cycles
             Convg  =    0.5831D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000833835    0.003131066    0.000609849
      2        9           0.000335582    0.000805766    0.001138354
      3        9          -0.000627934    0.000544610    0.000166062
      4        9           0.000207336    0.000854678   -0.000311118
      5        8          -0.000068974    0.000868301    0.000006281
      6        8          -0.000121985   -0.000351326   -0.000564919
      7        8           0.000087440    0.000836356    0.000281710
      8        8          -0.001636043   -0.000968369   -0.001079092
      9        8           0.001003499   -0.001501952    0.000823937
     10        7           0.000762922    0.000633485   -0.000279043
     11        7          -0.000718280    0.000068981   -0.000702028
     12        6          -0.001098739    0.000514812   -0.000684381
     13        6          -0.000251983   -0.000042977   -0.000574543
     14        6           0.000574297   -0.000519842    0.001023695
     15        6          -0.000251703   -0.000390409   -0.000985234
     16        6           0.000290892    0.000661877    0.000667247
     17        6          -0.000020537   -0.000945914   -0.000436483
     18        6          -0.000409783   -0.000475939   -0.000719501
     19        6           0.000195804    0.000837919    0.000691475
     20        6           0.000384423    0.000478132    0.000034866
     21        6          -0.000278310   -0.001061759    0.000622438
     22        6           0.001477926   -0.000766545    0.000825218
     23        6           0.000527484   -0.000508442    0.000541678
     24        6           0.000432159   -0.000893378    0.000812503
     25        6          -0.000208067   -0.000221870   -0.000043952
     26        6          -0.000994951    0.000232263   -0.000110119
     27        6          -0.001074803   -0.000633131   -0.000078345
     28        6           0.000638216    0.000417407   -0.000447849
     29        6          -0.000195665   -0.000159532    0.000025935
     30        6           0.000260907    0.000110413   -0.000008492
     31        6          -0.001544031    0.000838776   -0.000229406
     32        6           0.000196757    0.000405657   -0.000158273
     33        6          -0.000873317   -0.000450397    0.000456163
     34        6          -0.000313761   -0.000083967    0.000018080
     35        6           0.000276712    0.000194176   -0.000115144
     36        6          -0.000189599    0.000307827   -0.000303705
     37        6           0.000089625   -0.001267807   -0.001232105
     38        6           0.001185111    0.000015020    0.000381325
     39        6           0.000697392   -0.000592126    0.001042951
     40        6           0.000184612   -0.000671169    0.000095898
     41        6          -0.000727184   -0.000572646   -0.001483310
     42        6          -0.000184536    0.000797155    0.000231148
     43        1           0.000245801   -0.000196185   -0.000061931
     44        1           0.000045502    0.000046469    0.000027088
     45        1           0.000278949    0.000166416    0.000051828
     46        1           0.000493639    0.000000395    0.000302591
     47        1          -0.000223504    0.000268717    0.000120719
     48        1          -0.000302346    0.000075010    0.000209551
     49        1           0.000084713   -0.000059481   -0.000162810
     50        1           0.000396838   -0.000404697    0.000074849
     51        1           0.000095342    0.000022696   -0.000468426
     52        1          -0.000065169   -0.000097068   -0.000040203
     53        1          -0.000228016   -0.000205050   -0.000081281
     54        1           0.000254317   -0.000098822   -0.000052766
     55        1           0.000242430    0.000584143   -0.000020606
     56        1           0.000075472    0.000001029   -0.000008353
     57        1           0.000008863    0.000076571    0.000007436
     58        1           0.000043137    0.000030908    0.000053252
     59        1           0.000104484    0.000018611   -0.000010545
     60        1          -0.000042976   -0.000021400    0.000068164
     61        1           0.000044485    0.000169309   -0.000222952
     62        1           0.000054222    0.000222794   -0.000007858
     63        1          -0.000729190    0.000068060    0.000119935
     64        1          -0.000120736    0.000103406    0.000103993
     65        1           0.000040461   -0.000043721    0.000064878
     66        1           0.000019306   -0.000039041    0.000044584
     67        1           0.000042514    0.000030383   -0.000041193
     68        1          -0.000200562    0.000024451    0.000072578
     69        1          -0.000043712   -0.000000431    0.000013358
     70        1           0.000027661    0.000001144   -0.000017527
     71        1           0.000000416   -0.000007861   -0.000020618
     72        1           0.000403682   -0.000832538   -0.000322450
     73        1           0.000030668   -0.000332644    0.000151469
     74        1           0.000039316   -0.000008010    0.000089621
     75        1           0.000031246   -0.000038742    0.000013855
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003131066 RMS     0.000549875

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003252346 RMS     0.000470682
 Search for a local minimum.
 Step number   5 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    4    5
 DE= -1.08D-03 DEPred=-1.04D-03 R= 1.04D+00
 SS=  1.41D+00  RLast= 4.03D-01 DXNew= 2.3808D+00 1.2082D+00
 Trust test= 1.04D+00 RLast= 4.03D-01 DXMaxT set to 1.42D+00
     Eigenvalues ---    0.00235   0.00279   0.00333   0.00433   0.00441
     Eigenvalues ---    0.00473   0.00492   0.00496   0.00585   0.00669
     Eigenvalues ---    0.00769   0.00771   0.00935   0.00981   0.01210
     Eigenvalues ---    0.01270   0.01305   0.01372   0.01515   0.01521
     Eigenvalues ---    0.01556   0.01599   0.01724   0.01748   0.01918
     Eigenvalues ---    0.01953   0.02013   0.02147   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02162   0.02175   0.02215   0.02232   0.02251
     Eigenvalues ---    0.02275   0.02295   0.02317   0.03460   0.03537
     Eigenvalues ---    0.03609   0.03773   0.03920   0.04142   0.04314
     Eigenvalues ---    0.04569   0.04845   0.04880   0.04897   0.04962
     Eigenvalues ---    0.05229   0.05495   0.05536   0.05619   0.05648
     Eigenvalues ---    0.05696   0.05719   0.05856   0.06650   0.08123
     Eigenvalues ---    0.08180   0.08352   0.08458   0.08515   0.09165
     Eigenvalues ---    0.09230   0.09972   0.10040   0.10127   0.10260
     Eigenvalues ---    0.10311   0.12039   0.12089   0.12300   0.12329
     Eigenvalues ---    0.12670   0.12937   0.14610   0.15457   0.15952
     Eigenvalues ---    0.15989   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16011   0.16047   0.16125   0.16978   0.18131
     Eigenvalues ---    0.18619   0.19306   0.20449   0.21617   0.21893
     Eigenvalues ---    0.21943   0.21994   0.22000   0.22000   0.22003
     Eigenvalues ---    0.22162   0.22313   0.22382   0.23328   0.23477
     Eigenvalues ---    0.23505   0.23554   0.24192   0.24611   0.24695
     Eigenvalues ---    0.24953   0.24987   0.24995   0.24999   0.24999
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25294   0.25451
     Eigenvalues ---    0.25856   0.28260   0.28423   0.28614   0.29113
     Eigenvalues ---    0.29588   0.29855   0.30183   0.30251   0.30306
     Eigenvalues ---    0.31008   0.31554   0.31749   0.31987   0.32747
     Eigenvalues ---    0.33419   0.33824   0.33865   0.33895   0.33937
     Eigenvalues ---    0.33981   0.34041   0.34088   0.34141   0.34151
     Eigenvalues ---    0.34228   0.34259   0.34266   0.34271   0.34283
     Eigenvalues ---    0.34295   0.34341   0.34388   0.34519   0.34920
     Eigenvalues ---    0.35162   0.35177   0.35199   0.35240   0.35245
     Eigenvalues ---    0.35262   0.35271   0.35273   0.35287   0.35520
     Eigenvalues ---    0.35588   0.35749   0.37613   0.38382   0.42115
     Eigenvalues ---    0.42124   0.42352   0.42627   0.43424   0.43726
     Eigenvalues ---    0.44271   0.45850   0.46469   0.46476   0.46484
     Eigenvalues ---    0.46486   0.46490   0.46564   0.47034   0.47408
     Eigenvalues ---    0.47518   0.48987   0.50081   0.51454   0.51517
     Eigenvalues ---    0.51886   0.52937   0.53637   0.53930   0.57493
     Eigenvalues ---    0.68168   0.84902   0.95134   0.956711000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-1.81290039D-04.
 DIIS coeffs:      1.18554     -0.18554
 Iteration  1 RMS(Cart)=  0.10110636 RMS(Int)=  0.00168949
 Iteration  2 RMS(Cart)=  0.00346073 RMS(Int)=  0.00002806
 Iteration  3 RMS(Cart)=  0.00000557 RMS(Int)=  0.00002798
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002798
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.65456  -0.00202  -0.00177  -0.00522  -0.00699   2.64757
    R2        2.66129  -0.00190  -0.00138  -0.00453  -0.00590   2.65538
    R3        3.04113   0.00044  -0.00145  -0.00168  -0.00313   3.03800
    R4        3.29935   0.00055   0.00058   0.00302   0.00360   3.30295
    R5        2.59623  -0.00128  -0.00017  -0.00222  -0.00239   2.59385
    R6        2.59581  -0.00078  -0.00002  -0.00119  -0.00121   2.59460
    R7        2.59761  -0.00087   0.00001  -0.00134  -0.00133   2.59628
    R8        2.72325   0.00100  -0.00118   0.00187   0.00069   2.72394
    R9        2.60670   0.00010  -0.00119  -0.00110  -0.00228   2.60442
   R10        2.58964   0.00024  -0.00011   0.00051   0.00039   2.59003
   R11        1.83231  -0.00001   0.00009   0.00008   0.00017   1.83248
   R12        2.32948   0.00067  -0.00084  -0.00002  -0.00086   2.32862
   R13        2.66341   0.00196  -0.00134   0.00383   0.00248   2.66589
   R14        1.88711  -0.00001   0.00036  -0.00010   0.00025   1.88736
   R15        2.56386  -0.00071  -0.00039  -0.00131  -0.00169   2.56217
   R16        2.52963  -0.00044  -0.00012  -0.00059  -0.00072   2.52892
   R17        2.89191   0.00035  -0.00059   0.00203   0.00143   2.89334
   R18        2.89613   0.00266  -0.00130   0.00991   0.00861   2.90474
   R19        2.89913   0.00091  -0.00110   0.00281   0.00172   2.90085
   R20        2.81737   0.00077  -0.00035   0.00326   0.00291   2.82028
   R21        2.12660  -0.00018  -0.00099  -0.00110  -0.00209   2.12450
   R22        2.11971  -0.00003  -0.00036   0.00021  -0.00015   2.11956
   R23        2.86078   0.00158  -0.00077   0.00531   0.00455   2.86532
   R24        2.12384  -0.00016  -0.00067  -0.00085  -0.00152   2.12232
   R25        2.12116   0.00051  -0.00091   0.00129   0.00038   2.12154
   R26        2.85985   0.00006   0.00006   0.00062   0.00068   2.86053
   R27        2.12102  -0.00032  -0.00045  -0.00108  -0.00153   2.11949
   R28        2.11964   0.00025  -0.00067   0.00063  -0.00004   2.11960
   R29        2.56513   0.00054  -0.00038   0.00102   0.00064   2.56577
   R30        2.82867   0.00122  -0.00052   0.00403   0.00350   2.83217
   R31        2.77945   0.00032   0.00008   0.00113   0.00121   2.78066
   R32        2.81337   0.00085  -0.00008   0.00272   0.00265   2.81602
   R33        2.12152   0.00017  -0.00063   0.00046  -0.00017   2.12135
   R34        2.12423  -0.00017  -0.00057  -0.00066  -0.00123   2.12301
   R35        2.88116   0.00022   0.00009  -0.00005   0.00004   2.88120
   R36        2.84090  -0.00124   0.00075  -0.00443  -0.00368   2.83722
   R37        2.14867  -0.00037  -0.00090  -0.00164  -0.00253   2.14613
   R38        2.84736   0.00011   0.00003   0.00056   0.00059   2.84795
   R39        2.12284  -0.00007  -0.00044  -0.00009  -0.00053   2.12231
   R40        2.12023  -0.00017  -0.00039  -0.00039  -0.00079   2.11944
   R41        2.84613   0.00114  -0.00022   0.00376   0.00353   2.84967
   R42        2.12199   0.00008  -0.00062   0.00004  -0.00058   2.12141
   R43        2.12111  -0.00014  -0.00046  -0.00050  -0.00096   2.12015
   R44        2.63777  -0.00166   0.00057  -0.00340  -0.00283   2.63494
   R45        2.65376  -0.00110   0.00013  -0.00238  -0.00225   2.65151
   R46        2.64521  -0.00028   0.00005  -0.00045  -0.00040   2.64481
   R47        2.64581  -0.00035   0.00002  -0.00065  -0.00063   2.64518
   R48        2.11068   0.00003  -0.00033   0.00027  -0.00007   2.11061
   R49        2.11037   0.00004  -0.00040   0.00024  -0.00017   2.11021
   R50        2.11080   0.00000  -0.00033   0.00017  -0.00016   2.11065
   R51        2.11061   0.00000  -0.00034   0.00016  -0.00018   2.11043
   R52        2.10981   0.00027  -0.00052   0.00084   0.00032   2.11013
   R53        2.11120   0.00006  -0.00040   0.00028  -0.00011   2.11108
   R54        2.67237  -0.00031  -0.00021  -0.00005  -0.00026   2.67211
   R55        2.08756  -0.00023  -0.00034  -0.00056  -0.00090   2.08665
   R56        2.62722  -0.00074  -0.00010  -0.00172  -0.00182   2.62540
   R57        2.08116   0.00012  -0.00048   0.00016  -0.00032   2.08085
   R58        2.63447  -0.00032   0.00010  -0.00052  -0.00043   2.63404
   R59        2.07885  -0.00004  -0.00026  -0.00014  -0.00040   2.07844
   R60        2.63422  -0.00032   0.00011  -0.00053  -0.00042   2.63380
   R61        2.07913  -0.00003  -0.00028  -0.00011  -0.00038   2.07875
   R62        2.66263   0.00081  -0.00042   0.00262   0.00219   2.66483
   R63        2.63200  -0.00072   0.00025  -0.00105  -0.00080   2.63121
   R64        2.08037  -0.00006  -0.00042  -0.00036  -0.00078   2.07959
   R65        2.07989  -0.00011  -0.00026  -0.00029  -0.00055   2.07934
   R66        2.63627  -0.00045   0.00015  -0.00081  -0.00066   2.63560
   R67        2.07864  -0.00004  -0.00030  -0.00018  -0.00048   2.07816
   R68        2.63651  -0.00044   0.00014  -0.00081  -0.00067   2.63584
   R69        2.07868  -0.00003  -0.00033  -0.00017  -0.00050   2.07819
   R70        2.07807  -0.00001  -0.00037  -0.00016  -0.00052   2.07754
   R71        2.65466  -0.00152   0.00014  -0.00240  -0.00226   2.65240
   R72        2.64788  -0.00099  -0.00031  -0.00173  -0.00205   2.64583
   R73        2.08711  -0.00033  -0.00041  -0.00100  -0.00141   2.08570
   R74        2.63195  -0.00172  -0.00037  -0.00322  -0.00359   2.62836
   R75        2.08207  -0.00009  -0.00030  -0.00014  -0.00044   2.08163
   R76        2.67597  -0.00220  -0.00009  -0.00380  -0.00389   2.67208
   R77        2.88193  -0.00325  -0.00066  -0.00834  -0.00900   2.87293
   R78        2.09117   0.00005  -0.00055   0.00011  -0.00045   2.09073
    A1        2.03269   0.00007  -0.00015  -0.00035  -0.00054   2.03215
    A2        1.90022   0.00037   0.00011   0.00319   0.00329   1.90351
    A3        1.90260  -0.00087  -0.00048  -0.00781  -0.00829   1.89431
    A4        1.96979   0.00046   0.00016   0.00543   0.00558   1.97537
    A5        1.84467  -0.00045   0.00112  -0.00219  -0.00108   1.84360
    A6        1.79705   0.00036  -0.00085   0.00100   0.00015   1.79720
    A7        2.06471   0.00020   0.00002   0.00331   0.00333   2.06804
    A8        1.88592   0.00019  -0.00036   0.00124   0.00088   1.88680
    A9        2.22705   0.00172   0.00300   0.01291   0.01561   2.24266
   A10        2.08884  -0.00119   0.00099  -0.00741  -0.00672   2.08212
   A11        1.96209  -0.00054  -0.00137  -0.00612  -0.00779   1.95429
   A12        2.06159   0.00007  -0.00089   0.00029  -0.00061   2.06099
   A13        1.93466  -0.00012   0.00161   0.00063   0.00223   1.93689
   A14        1.86587   0.00025  -0.00031   0.00222   0.00192   1.86779
   A15        1.84390  -0.00017  -0.00028  -0.00325  -0.00353   1.84037
   A16        1.95592  -0.00042  -0.00197  -0.00528  -0.00725   1.94867
   A17        1.92741   0.00012   0.00051   0.00063   0.00115   1.92856
   A18        1.93200   0.00036   0.00054   0.00527   0.00581   1.93780
   A19        1.94428  -0.00007  -0.00060   0.00199   0.00134   1.94563
   A20        1.90778   0.00021   0.00115   0.00246   0.00361   1.91139
   A21        1.90374  -0.00002  -0.00077  -0.00183  -0.00259   1.90115
   A22        1.89031  -0.00015   0.00028   0.00012   0.00039   1.89071
   A23        1.93559   0.00012  -0.00046  -0.00188  -0.00234   1.93325
   A24        1.88087  -0.00008   0.00050  -0.00086  -0.00036   1.88051
   A25        1.98870   0.00084  -0.00138   0.00493   0.00354   1.99224
   A26        1.88111  -0.00019   0.00105   0.00091   0.00195   1.88306
   A27        1.89281  -0.00013  -0.00059  -0.00047  -0.00107   1.89174
   A28        1.90653  -0.00023   0.00126  -0.00008   0.00118   1.90771
   A29        1.91743  -0.00036  -0.00073  -0.00344  -0.00417   1.91326
   A30        1.87358   0.00003   0.00054  -0.00217  -0.00163   1.87195
   A31        1.98431   0.00021  -0.00075   0.00060  -0.00015   1.98416
   A32        1.88144   0.00012   0.00072   0.00266   0.00338   1.88481
   A33        1.89189  -0.00007  -0.00001  -0.00081  -0.00083   1.89106
   A34        1.91897  -0.00022   0.00033  -0.00160  -0.00127   1.91770
   A35        1.90188  -0.00015  -0.00039  -0.00256  -0.00295   1.89893
   A36        1.88262   0.00011   0.00015   0.00187   0.00201   1.88463
   A37        2.06662  -0.00073  -0.00020  -0.00403  -0.00423   2.06239
   A38        2.09923   0.00067   0.00011   0.00230   0.00241   2.10164
   A39        2.11725   0.00006   0.00016   0.00168   0.00182   2.11907
   A40        2.19649   0.00080  -0.00122   0.00247   0.00122   2.19771
   A41        2.05765   0.00002   0.00059   0.00080   0.00137   2.05902
   A42        2.02886  -0.00082   0.00072  -0.00314  -0.00245   2.02641
   A43        1.93849  -0.00004  -0.00043  -0.00104  -0.00147   1.93702
   A44        1.92086   0.00002  -0.00039   0.00018  -0.00021   1.92065
   A45        1.91042   0.00044   0.00085   0.00567   0.00653   1.91695
   A46        1.90819  -0.00001  -0.00003  -0.00065  -0.00069   1.90750
   A47        1.91152  -0.00033   0.00007  -0.00353  -0.00346   1.90806
   A48        1.87319  -0.00009  -0.00006  -0.00065  -0.00072   1.87247
   A49        1.94465   0.00130  -0.00013   0.00891   0.00878   1.95342
   A50        1.93509  -0.00058  -0.00183  -0.00485  -0.00667   1.92842
   A51        1.87436  -0.00013   0.00009   0.00140   0.00150   1.87586
   A52        1.98854  -0.00066   0.00177  -0.00312  -0.00134   1.98720
   A53        1.86665  -0.00033  -0.00067  -0.00374  -0.00443   1.86222
   A54        1.84691   0.00037   0.00079   0.00128   0.00206   1.84897
   A55        1.93987  -0.00024   0.00001  -0.00176  -0.00175   1.93811
   A56        1.90529   0.00009   0.00039   0.00076   0.00115   1.90644
   A57        1.91934   0.00018   0.00057   0.00227   0.00284   1.92217
   A58        1.91876   0.00000  -0.00038  -0.00111  -0.00149   1.91728
   A59        1.91358  -0.00006  -0.00026  -0.00141  -0.00167   1.91190
   A60        1.86553   0.00003  -0.00033   0.00138   0.00104   1.86657
   A61        1.94486   0.00062   0.00052   0.00169   0.00211   1.94697
   A62        2.11291  -0.00002  -0.00051  -0.00017  -0.00076   2.11215
   A63        2.22500  -0.00060   0.00006  -0.00225  -0.00228   2.22272
   A64        1.95665  -0.00044  -0.00050  -0.00265  -0.00314   1.95351
   A65        1.89515   0.00008   0.00084   0.00064   0.00147   1.89661
   A66        1.90905   0.00044   0.00065   0.00520   0.00585   1.91490
   A67        1.89759   0.00019  -0.00069   0.00010  -0.00059   1.89700
   A68        1.91945  -0.00001  -0.00049   0.00007  -0.00042   1.91903
   A69        1.88438  -0.00027   0.00024  -0.00346  -0.00323   1.88115
   A70        2.14345  -0.00117   0.00104  -0.00426  -0.00323   2.14022
   A71        2.05468   0.00031  -0.00079   0.00081   0.00000   2.05469
   A72        2.08426   0.00086  -0.00008   0.00346   0.00336   2.08762
   A73        2.10150   0.00001  -0.00011  -0.00003  -0.00014   2.10137
   A74        2.09896  -0.00003   0.00004  -0.00013  -0.00009   2.09887
   A75        2.08270   0.00001   0.00007   0.00016   0.00022   2.08293
   A76        1.93567  -0.00007   0.00007  -0.00045  -0.00038   1.93529
   A77        1.92268  -0.00006   0.00013  -0.00036  -0.00024   1.92244
   A78        1.93240  -0.00008   0.00022  -0.00044  -0.00022   1.93218
   A79        1.89167   0.00007  -0.00010   0.00056   0.00046   1.89213
   A80        1.88927   0.00008  -0.00018   0.00040   0.00023   1.88950
   A81        1.89090   0.00007  -0.00017   0.00035   0.00018   1.89108
   A82        1.93385  -0.00002   0.00029   0.00011   0.00039   1.93424
   A83        1.91945   0.00004  -0.00014  -0.00024  -0.00038   1.91907
   A84        1.93466   0.00009   0.00028   0.00092   0.00120   1.93586
   A85        1.89282  -0.00002  -0.00003   0.00007   0.00004   1.89285
   A86        1.88696   0.00000  -0.00012   0.00031   0.00019   1.88715
   A87        1.89498  -0.00010  -0.00029  -0.00120  -0.00149   1.89349
   A88        2.10039  -0.00007  -0.00038  -0.00087  -0.00125   2.09914
   A89        2.09781  -0.00069   0.00032  -0.00531  -0.00500   2.09281
   A90        2.08492   0.00076   0.00005   0.00619   0.00623   2.09116
   A91        2.10237  -0.00018   0.00012  -0.00121  -0.00110   2.10128
   A92        2.08358   0.00006  -0.00039  -0.00023  -0.00062   2.08296
   A93        2.09722   0.00012   0.00027   0.00142   0.00169   2.09891
   A94        2.09943  -0.00004  -0.00001  -0.00015  -0.00016   2.09928
   A95        2.09044   0.00010   0.00001   0.00058   0.00060   2.09104
   A96        2.09331  -0.00006  -0.00001  -0.00043  -0.00044   2.09287
   A97        2.09944  -0.00004  -0.00002  -0.00018  -0.00020   2.09924
   A98        2.08970   0.00008  -0.00001   0.00038   0.00037   2.09007
   A99        2.09404  -0.00004   0.00004  -0.00020  -0.00016   2.09388
   A100       2.10891   0.00125   0.00127   0.00719   0.00844   2.11735
   A101       2.08971  -0.00058  -0.00174  -0.00493  -0.00668   2.08303
   A102       2.08423  -0.00067   0.00059  -0.00224  -0.00166   2.08257
   A103       2.10516  -0.00016  -0.00001  -0.00059  -0.00060   2.10456
   A104       2.09257   0.00011   0.00024   0.00083   0.00106   2.09363
   A105       2.08545   0.00005  -0.00022  -0.00023  -0.00046   2.08499
   A106       2.08995   0.00022  -0.00023   0.00144   0.00122   2.09117
   A107       2.10478   0.00006   0.00022   0.00077   0.00099   2.10577
   A108       2.08843  -0.00029   0.00003  -0.00224  -0.00222   2.08621
   A109       2.09675   0.00000  -0.00003  -0.00003  -0.00006   2.09669
   A110       2.09169   0.00002  -0.00001   0.00007   0.00006   2.09175
   A111       2.09475  -0.00001   0.00004  -0.00004   0.00000   2.09475
   A112       2.09667   0.00001   0.00000   0.00004   0.00003   2.09670
   A113       2.09183   0.00001   0.00002   0.00009   0.00011   2.09195
   A114       2.09469  -0.00002  -0.00001  -0.00013  -0.00014   2.09454
   A115       2.09138   0.00005   0.00000   0.00017   0.00016   2.09154
   A116       2.09597  -0.00003   0.00001  -0.00009  -0.00008   2.09588
   A117       2.09584  -0.00002   0.00000  -0.00008  -0.00008   2.09576
   A118       2.04518   0.00011  -0.00029   0.00055   0.00026   2.04544
   A119       2.09992  -0.00002  -0.00031  -0.00087  -0.00117   2.09874
   A120       2.13784  -0.00008   0.00060   0.00029   0.00088   2.13873
   A121       2.08075  -0.00019  -0.00013  -0.00082  -0.00096   2.07979
   A122       2.09391   0.00019   0.00043   0.00133   0.00175   2.09566
   A123       2.10849   0.00001  -0.00030  -0.00046  -0.00077   2.10773
   A124       2.06525   0.00010  -0.00010   0.00013   0.00004   2.06529
   A125       2.10883  -0.00002  -0.00021  -0.00020  -0.00041   2.10842
   A126       2.10910  -0.00008   0.00031   0.00007   0.00038   2.10947
   A127       2.07536   0.00053  -0.00009   0.00168   0.00158   2.07694
   A128       2.12551  -0.00057   0.00024  -0.00155  -0.00131   2.12420
   A129       2.08231   0.00004  -0.00014  -0.00013  -0.00027   2.08204
   A130       2.14551  -0.00042   0.00062  -0.00152  -0.00089   2.14462
   A131       2.03473   0.00022  -0.00013   0.00113   0.00100   2.03573
   A132       2.10294   0.00020  -0.00049   0.00038  -0.00011   2.10283
   A133       1.82150   0.00063   0.00024   0.00196   0.00220   1.82370
   A134       1.81954   0.00061   0.00029   0.00184   0.00213   1.82167
   A135       2.00430  -0.00095  -0.00032  -0.00360  -0.00392   2.00038
   A136       1.81876   0.00046   0.00014   0.00209   0.00223   1.82099
   A137       1.99091  -0.00024  -0.00012  -0.00061  -0.00073   1.99018
   A138       1.98792  -0.00027  -0.00014  -0.00086  -0.00100   1.98692
    D1        3.00566   0.00049  -0.01444  -0.01464  -0.02910   2.97656
    D2       -0.25424   0.00022   0.00548  -0.02206  -0.01655  -0.27079
    D3        0.72035  -0.00030  -0.01446  -0.02133  -0.03582   0.68453
    D4       -2.53955  -0.00057   0.00546  -0.02875  -0.02327  -2.56283
    D5       -1.26005  -0.00017  -0.01536  -0.02169  -0.03708  -1.29713
    D6        1.76323  -0.00044   0.00456  -0.02911  -0.02453   1.73870
    D7        0.97932   0.00067   0.01451   0.07076   0.08527   1.06459
    D8       -2.13894   0.00066   0.01470   0.07192   0.08661  -2.05232
    D9       -3.10647  -0.00006   0.01475   0.06430   0.07906  -3.02741
   D10        0.05846  -0.00006   0.01493   0.06546   0.08040   0.13886
   D11       -1.03644   0.00044   0.01501   0.06991   0.08492  -0.95152
   D12        2.12849   0.00043   0.01519   0.07107   0.08626   2.21475
   D13       -0.75373   0.00004   0.00063   0.00189   0.00252  -0.75121
   D14        1.38265  -0.00039  -0.00102  -0.00278  -0.00380   1.37885
   D15       -2.84191   0.00006  -0.00068   0.00273   0.00205  -2.83986
   D16       -2.92755  -0.00022   0.00202  -0.01290  -0.01091  -2.93846
   D17        0.24296   0.00001  -0.00023   0.01227   0.01205   0.25501
   D18        0.04444  -0.00008   0.00079  -0.00318  -0.00239   0.04205
   D19       -3.08280   0.00006  -0.00258   0.00005  -0.00253  -3.08534
   D20       -0.72544   0.00003   0.01615   0.02001   0.03613  -0.68931
   D21        2.44401   0.00005   0.01255   0.01889   0.03142   2.47543
   D22        2.52731   0.00033  -0.00278   0.02716   0.02441   2.55172
   D23       -0.58642   0.00035  -0.00638   0.02605   0.01969  -0.56672
   D24       -3.10644  -0.00010  -0.00028  -0.00377  -0.00405  -3.11049
   D25        0.01127  -0.00009  -0.00048  -0.00497  -0.00545   0.00582
   D26       -0.00470   0.00003   0.00017   0.00160   0.00177  -0.00293
   D27        3.13542   0.00003   0.00030   0.00159   0.00190   3.13731
   D28        0.85578  -0.00015  -0.00155  -0.01128  -0.01283   0.84295
   D29       -1.23258  -0.00005  -0.00226  -0.01427  -0.01653  -1.24911
   D30        2.99815  -0.00006  -0.00308  -0.01359  -0.01667   2.98148
   D31       -1.22728  -0.00011  -0.00096  -0.01101  -0.01196  -1.23924
   D32        2.96754  -0.00001  -0.00167  -0.01399  -0.01566   2.95188
   D33        0.91508  -0.00002  -0.00249  -0.01331  -0.01580   0.89929
   D34        2.89319  -0.00036  -0.00060  -0.01450  -0.01511   2.87808
   D35        0.80483  -0.00026  -0.00132  -0.01749  -0.01881   0.78603
   D36       -1.24762  -0.00027  -0.00214  -0.01681  -0.01895  -1.26657
   D37        2.98792   0.00006  -0.00887  -0.04361  -0.05248   2.93545
   D38        0.86914  -0.00006  -0.01034  -0.04735  -0.05769   0.81145
   D39       -1.15401   0.00008  -0.01122  -0.04503  -0.05624  -1.21025
   D40       -1.17225  -0.00018  -0.00828  -0.04456  -0.05284  -1.22509
   D41        2.99216  -0.00030  -0.00975  -0.04830  -0.05805   2.93411
   D42        0.96900  -0.00016  -0.01062  -0.04598  -0.05660   0.91240
   D43        0.98789  -0.00006  -0.00865  -0.04367  -0.05233   0.93557
   D44       -1.13089  -0.00018  -0.01012  -0.04741  -0.05754  -1.18842
   D45        3.12915  -0.00004  -0.01100  -0.04509  -0.05609   3.07306
   D46        0.76815  -0.00014   0.00656   0.02318   0.02973   0.79789
   D47        2.90014  -0.00020   0.00701   0.02344   0.03045   2.93059
   D48       -1.34957  -0.00004   0.00756   0.02663   0.03418  -1.31539
   D49       -1.32480   0.00004   0.00453   0.02400   0.02854  -1.29626
   D50        0.80718  -0.00002   0.00498   0.02427   0.02925   0.83644
   D51        2.84066   0.00014   0.00553   0.02745   0.03299   2.87365
   D52        2.78194   0.00024   0.00631   0.02657   0.03289   2.81483
   D53       -1.36926   0.00018   0.00677   0.02684   0.03360  -1.33566
   D54        0.66422   0.00034   0.00731   0.03002   0.03733   0.70156
   D55        2.66135   0.00001  -0.00158   0.00752   0.00595   2.66730
   D56       -0.49475  -0.00013   0.00183   0.00426   0.00610  -0.48865
   D57       -1.52315   0.00013  -0.00035   0.01185   0.01150  -1.51165
   D58        1.60394  -0.00001   0.00306   0.00859   0.01165   1.61559
   D59        0.53736   0.00000   0.00016   0.00979   0.00995   0.54732
   D60       -2.61873  -0.00013   0.00357   0.00653   0.01010  -2.60863
   D61       -3.08856   0.00000   0.00025  -0.00894  -0.00868  -3.09725
   D62        1.07898   0.00002   0.00084  -0.00755  -0.00671   1.07227
   D63       -0.97571  -0.00014   0.00063  -0.01026  -0.00963  -0.98534
   D64       -0.98395   0.00016   0.00160  -0.00454  -0.00294  -0.98689
   D65       -3.09959   0.00018   0.00218  -0.00315  -0.00097  -3.10056
   D66        1.12891   0.00001   0.00198  -0.00587  -0.00389   1.12501
   D67        1.06690  -0.00015   0.00257  -0.00922  -0.00665   1.06025
   D68       -1.04874  -0.00013   0.00316  -0.00783  -0.00468  -1.05342
   D69       -3.10343  -0.00029   0.00295  -0.01055  -0.00760  -3.11103
   D70        3.10447   0.00011   0.00197   0.01458   0.01655   3.12102
   D71       -1.05932   0.00001   0.00176   0.01257   0.01433  -1.04499
   D72        0.98216   0.00021   0.00192   0.01599   0.01791   1.00006
   D73        0.99338  -0.00003   0.00132   0.01191   0.01322   1.00661
   D74        3.11277  -0.00012   0.00111   0.00990   0.01101   3.12378
   D75       -1.12893   0.00008   0.00126   0.01332   0.01458  -1.11435
   D76       -1.06658   0.00005   0.00118   0.01210   0.01328  -1.05330
   D77        1.05281  -0.00004   0.00097   0.01009   0.01106   1.06387
   D78        3.09430   0.00016   0.00112   0.01351   0.01463   3.10893
   D79       -0.01137  -0.00002  -0.00062  -0.00177  -0.00239  -0.01376
   D80        3.10856   0.00000   0.00297   0.00546   0.00843   3.11700
   D81       -3.13819   0.00013  -0.00409   0.00161  -0.00249  -3.14068
   D82       -0.01826   0.00015  -0.00050   0.00883   0.00834  -0.00992
   D83        0.99927  -0.00038  -0.00796  -0.03797  -0.04594   0.95333
   D84       -1.23518  -0.00007  -0.00876  -0.03699  -0.04575  -1.28093
   D85        3.03804  -0.00014  -0.00879  -0.03676  -0.04554   2.99249
   D86       -2.12098  -0.00041  -0.01149  -0.04513  -0.05663  -2.17761
   D87        1.92776  -0.00010  -0.01229  -0.04415  -0.05643   1.87132
   D88       -0.08221  -0.00016  -0.01232  -0.04392  -0.05623  -0.13844
   D89        0.17562  -0.00013  -0.00021  -0.01777  -0.01798   0.15763
   D90       -2.93206   0.00012  -0.00286   0.01167   0.00880  -2.92326
   D91       -2.98556  -0.00009   0.00299  -0.01118  -0.00818  -2.99374
   D92        0.18996   0.00016   0.00034   0.01826   0.01860   0.20856
   D93       -1.59305   0.00007  -0.00046  -0.00555  -0.00602  -1.59907
   D94        1.55590   0.00006  -0.00069  -0.00599  -0.00669   1.54922
   D95        0.53001   0.00006  -0.00125  -0.00644  -0.00769   0.52232
   D96       -2.60422   0.00006  -0.00148  -0.00688  -0.00836  -2.61258
   D97        2.57793  -0.00024  -0.00130  -0.00964  -0.01094   2.56698
   D98       -0.55631  -0.00024  -0.00153  -0.01008  -0.01161  -0.56792
   D99        1.07442   0.00024   0.00907   0.03046   0.03952   1.11395
   D100      -3.11192   0.00026   0.00845   0.02936   0.03780  -3.07411
   D101      -1.05945   0.00023   0.00958   0.02850   0.03808  -1.02137
   D102      -3.00336   0.00001   0.00791   0.02879   0.03669  -2.96666
   D103      -0.90651   0.00003   0.00729   0.02769   0.03498  -0.87153
   D104       1.14596   0.00000   0.00842   0.02683   0.03525   1.18121
   D105      -0.96903  -0.00012   0.00943   0.02617   0.03561  -0.93342
   D106       1.12781  -0.00010   0.00882   0.02507   0.03389   1.16170
   D107      -3.10291  -0.00012   0.00994   0.02422   0.03416  -3.06874
   D108       2.21702   0.00014  -0.00337  -0.04146  -0.04483   2.17219
   D109      -0.96764   0.00013   0.00027  -0.04129  -0.04102  -1.00866
   D110       0.00662  -0.00062  -0.00310  -0.04699  -0.05008  -0.04346
   D111       3.10515  -0.00063   0.00055  -0.04682  -0.04627   3.05888
   D112      -2.03915  -0.00010  -0.00373  -0.04152  -0.04526  -2.08441
   D113       1.05938  -0.00011  -0.00009  -0.04136  -0.04145   1.01793
   D114      -1.05288  -0.00002  -0.00008   0.00002  -0.00006  -1.05294
   D115       3.13602  -0.00003  -0.00009  -0.00015  -0.00023   3.13578
   D116       1.04479  -0.00002  -0.00011  -0.00006  -0.00016   1.04462
   D117       3.11881   0.00002  -0.00032   0.00095   0.00063   3.11945
   D118       1.02453   0.00001  -0.00033   0.00079   0.00046   1.02498
   D119      -1.06670   0.00002  -0.00035   0.00087   0.00053  -1.06617
   D120       1.07279   0.00001   0.00046   0.00077   0.00123   1.07402
   D121      -1.02150   0.00001   0.00045   0.00060   0.00105  -1.02044
   D122      -3.11272   0.00002   0.00044   0.00068   0.00112  -3.11160
   D123      -1.13540  -0.00004   0.00223   0.02100   0.02324  -1.11216
   D124       3.05534  -0.00003   0.00218   0.02101   0.02319   3.07853
   D125       0.95966   0.00001   0.00246   0.02207   0.02453   0.98419
   D126       3.05236   0.00000   0.00196   0.02180   0.02376   3.07613
   D127       0.95991   0.00001   0.00191   0.02181   0.02372   0.98363
   D128      -1.13576   0.00005   0.00219   0.02287   0.02506  -1.11071
   D129       0.99254   0.00022   0.00237   0.02589   0.02826   1.02080
   D130      -1.09991   0.00022   0.00232   0.02589   0.02821  -1.07170
   D131       3.08760   0.00027   0.00259   0.02696   0.02955   3.11715
   D132       3.09437   0.00001   0.00060  -0.00161  -0.00100   3.09337
   D133      -0.05931   0.00006  -0.00153  -0.00063  -0.00216  -0.06147
   D134      -0.00346   0.00003  -0.00308  -0.00171  -0.00480  -0.00826
   D135       3.12604   0.00008  -0.00521  -0.00073  -0.00596   3.12009
   D136      -3.09992   0.00007  -0.00172   0.00208   0.00037  -3.09955
   D137       0.03604  -0.00004  -0.00060  -0.00230  -0.00289   0.03315
   D138       0.00013   0.00001   0.00184   0.00205   0.00389   0.00402
   D139       3.13608  -0.00010   0.00296  -0.00233   0.00063   3.13672
   D140      -3.13310   0.00000  -0.00008  -0.00024  -0.00031  -3.13341
   D141       0.00881   0.00000   0.00016   0.00039   0.00055   0.00936
   D142       0.00121   0.00000   0.00015   0.00020   0.00035   0.00155
   D143      -3.14008   0.00001   0.00038   0.00083   0.00121  -3.13887
   D144       3.13392   0.00000   0.00003   0.00017   0.00021   3.13413
   D145      -0.00814   0.00000  -0.00006   0.00016   0.00010  -0.00804
   D146      -0.00039   0.00000  -0.00019  -0.00026  -0.00045  -0.00085
   D147       3.14073   0.00000  -0.00028  -0.00028  -0.00056   3.14018
   D148      -3.10927   0.00000  -0.00102   0.00078  -0.00028  -3.10956
   D149       0.00454  -0.00002   0.00251   0.00184   0.00435   0.00890
   D150       0.04432  -0.00005   0.00109  -0.00011   0.00095   0.04528
   D151      -3.12505  -0.00007   0.00462   0.00095   0.00559  -3.11946
   D152       0.00213  -0.00005  -0.00002  -0.00256  -0.00257  -0.00044
   D153       3.13958  -0.00004   0.00083  -0.00123  -0.00040   3.13919
   D154      -3.13378   0.00005  -0.00114   0.00186   0.00073  -3.13305
   D155       0.00367   0.00007  -0.00029   0.00319   0.00290   0.00657
   D156      -0.00103   0.00000  -0.00002   0.00002   0.00000  -0.00103
   D157       3.13872   0.00001   0.00016   0.00028   0.00044   3.13915
   D158       3.14025  -0.00001  -0.00026  -0.00061  -0.00086   3.13939
   D159      -0.00319   0.00000  -0.00008  -0.00035  -0.00043  -0.00361
   D160      -0.00061   0.00000   0.00011   0.00011   0.00022  -0.00039
   D161       3.14116   0.00001  -0.00009   0.00045   0.00036   3.14153
   D162       3.14145   0.00000   0.00020   0.00012   0.00032  -3.14141
   D163       0.00004   0.00001   0.00000   0.00046   0.00047   0.00050
   D164       3.11184  -0.00001   0.00290  -0.00106   0.00179   3.11363
   D165      -0.02135   0.00006   0.00100   0.00178   0.00276  -0.01859
   D166      -0.00229  -0.00003  -0.00068  -0.00232  -0.00299  -0.00528
   D167      -3.13548   0.00005  -0.00257   0.00053  -0.00203  -3.13750
   D168      -0.00102   0.00006  -0.00056   0.00269   0.00212   0.00111
   D169       3.13225   0.00000   0.00132  -0.00012   0.00119   3.13343
   D170      -3.13849   0.00005  -0.00140   0.00136  -0.00004  -3.13853
   D171      -0.00522  -0.00002   0.00047  -0.00144  -0.00098  -0.00620
   D172       0.00002   0.00000  -0.00006  -0.00018  -0.00024  -0.00022
   D173       3.14106  -0.00001   0.00013  -0.00050  -0.00037   3.14069
   D174      -3.13972  -0.00001  -0.00024  -0.00044  -0.00068  -3.14040
   D175       0.00132  -0.00001  -0.00005  -0.00076  -0.00081   0.00051
   D176       0.00079   0.00000   0.00002   0.00011   0.00013   0.00093
   D177      -3.14024   0.00001  -0.00017   0.00043   0.00026  -3.13998
   D178      -3.14098  -0.00001   0.00022  -0.00023  -0.00001  -3.14099
   D179       0.00117   0.00000   0.00002   0.00009   0.00011   0.00128
   D180       3.10545   0.00011   0.00015   0.00398   0.00413   3.10959
   D181      -0.02836  -0.00003   0.00004  -0.00281  -0.00277  -0.03113
   D182      -0.01153   0.00010   0.00036   0.00520   0.00556  -0.00597
   D183       3.13784  -0.00003   0.00025  -0.00159  -0.00134   3.13650
   D184       0.00488  -0.00004   0.00007  -0.00190  -0.00183   0.00304
   D185      -3.13349  -0.00007  -0.00003  -0.00319  -0.00322  -3.13671
   D186       3.13862   0.00010   0.00019   0.00495   0.00513  -3.13943
   D187       0.00026   0.00007   0.00009   0.00366   0.00375   0.00400
   D188       0.00126  -0.00002  -0.00037  -0.00124  -0.00160  -0.00035
   D189       3.14076  -0.00002  -0.00025  -0.00089  -0.00114   3.13962
   D190       3.13962   0.00001  -0.00026   0.00005  -0.00022   3.13941
   D191      -0.00406   0.00001  -0.00015   0.00039   0.00024  -0.00382
   D192      -0.00147   0.00003   0.00026   0.00148   0.00173   0.00027
   D193      -3.14153   0.00003   0.00012   0.00149   0.00160  -3.13993
   D194      -3.14102   0.00003   0.00015   0.00114   0.00129  -3.13974
   D195       0.00210   0.00003   0.00000   0.00115   0.00116   0.00325
   D196      -0.00661  -0.00002  -0.00038  -0.00221  -0.00260  -0.00921
   D197       2.09493  -0.00012  -0.00040  -0.00288  -0.00328   2.09165
   D198      -2.10312   0.00011  -0.00041  -0.00121  -0.00162  -2.10474
   D199       3.13289  -0.00002  -0.00027  -0.00187  -0.00214   3.13075
   D200      -1.04876  -0.00011  -0.00028  -0.00254  -0.00282  -1.05158
   D201       1.03638   0.00011  -0.00030  -0.00086  -0.00116   1.03522
         Item               Value     Threshold  Converged?
 Maximum Force            0.003252     0.000450     NO 
 RMS     Force            0.000471     0.000300     NO 
 Maximum Displacement     0.533241     0.001800     NO 
 RMS     Displacement     0.102729     0.001200     NO 
 Predicted change in Energy=-3.995690D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.947906   -2.629182    0.321375
      2          9           0       -4.309375    3.305946   -2.879771
      3          9           0       -6.039463    3.393971   -1.571586
      4          9           0       -4.078792    3.933370   -0.815531
      5          8           0        4.673545   -0.733223    0.031539
      6          8           0        0.963023   -1.328114   -1.830690
      7          8           0        4.441126   -2.528197    1.210400
      8          8           0       -5.220801   -3.136048    0.614158
      9          8           0       -3.214177   -3.311760   -0.663627
     10          7           0       -3.133504   -2.430631    1.693174
     11          7           0       -4.684803   -0.088381    0.567696
     12          6           0        4.078453    0.359741   -0.695826
     13          6           0        3.121692   -0.155994   -1.774190
     14          6           0        3.351826    1.241607    0.332318
     15          6           0        5.253247    1.113060   -1.335189
     16          6           0        2.185623   -1.182368   -1.228601
     17          6           0        2.531436   -1.967287   -0.176082
     18          6           0        2.905785    2.586004   -0.208696
     19          6           0        1.674984   -3.025863    0.450073
     20          6           0        6.267625    0.206664   -1.999156
     21          6           0        3.869264   -1.786681    0.409414
     22          6           0        1.188905   -4.044715   -0.574754
     23          6           0        0.572565   -2.401496    1.255685
     24          6           0        2.265964    3.405251    0.859048
     25          6           0        7.377458    1.007301   -2.630433
     26          6           0        2.330627   -4.817222   -1.186069
     27          6           0       -0.773816   -2.693270    1.040418
     28          6           0        0.935577   -1.527836    2.291874
     29          6           0        0.882180    3.349416    1.061095
     30          6           0        3.043531    4.244960    1.665046
     31          6           0       -1.768205   -2.120875    1.866860
     32          6           0       -0.036994   -0.958240    3.104175
     33          6           0       -1.384689   -1.244425    2.902869
     34          6           0        0.285075    4.124152    2.054140
     35          6           0        2.444418    5.018090    2.657953
     36          6           0        1.064659    4.959548    2.853862
     37          6           0       -4.123617   -0.994113   -0.270770
     38          6           0       -3.720330   -0.667200   -1.574823
     39          6           0       -3.907049    0.640426   -2.039116
     40          6           0       -4.485636    1.569359   -1.180728
     41          6           0       -4.861206    1.160232    0.119647
     42          6           0       -4.721581    3.010244   -1.604354
     43          1           0        3.712859   -0.624257   -2.607954
     44          1           0        2.554626    0.711712   -2.202635
     45          1           0        4.045775    1.402525    1.200567
     46          1           0        2.461784    0.676212    0.717730
     47          1           0        4.835247    1.832809   -2.086980
     48          1           0        5.768425    1.707696   -0.535760
     49          1           0        2.177555    2.439645   -1.050375
     50          1           0        3.789230    3.141672   -0.624496
     51          1           0        2.321215   -3.592547    1.192391
     52          1           0        6.692535   -0.496495   -1.233438
     53          1           0        5.768498   -0.424018   -2.780825
     54          1           0        0.498565   -4.767377   -0.063454
     55          1           0        0.605176   -3.523772   -1.378876
     56          1           0        6.976086    1.696935   -3.411934
     57          1           0        8.119525    0.324480   -3.110074
     58          1           0        7.908571    1.620034   -1.862348
     59          1           0        0.924533   -0.720658   -2.585574
     60          1           0        3.004988   -4.139133   -1.762830
     61          1           0        1.934648   -5.596511   -1.880893
     62          1           0        2.938356   -5.322406   -0.396482
     63          1           0       -1.066453   -3.364083    0.213587
     64          1           0        2.000413   -1.304109    2.460910
     65          1           0        0.264222    2.690304    0.433878
     66          1           0        4.131931    4.293064    1.512956
     67          1           0        0.255979   -0.275752    3.916215
     68          1           0       -2.139935   -0.789737    3.561359
     69          1           0       -0.803167    4.076491    2.205237
     70          1           0        3.061900    5.675400    3.287291
     71          1           0        0.592810    5.570914    3.636323
     72          1           0       -3.628222   -2.438498    2.560754
     73          1           0       -3.263164   -1.435990   -2.221448
     74          1           0       -3.604732    0.925355   -3.059330
     75          1           0       -5.324820    1.878430    0.821999
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0862732      0.0518601      0.0402415
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2799.9284009978 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.434476528422     A.U. after   14 cycles
             Convg  =    0.5741D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000808909    0.000377365   -0.000179964
      2        9          -0.000199997   -0.000571534   -0.000727831
      3        9           0.000281768   -0.000419206   -0.000080567
      4        9          -0.000068657   -0.000533990    0.000088592
      5        8          -0.000184140   -0.000862814    0.000331579
      6        8          -0.000308890   -0.000228116   -0.000188833
      7        8          -0.000195332    0.000660730    0.001927258
      8        8           0.000888467   -0.000009135   -0.000005734
      9        8          -0.000529516   -0.000255902    0.000144512
     10        7          -0.001244158    0.002432703    0.000624136
     11        7           0.000008086    0.000053896    0.000252958
     12        6           0.000135402   -0.001045100    0.000106224
     13        6           0.000197286    0.000044137    0.000850035
     14        6          -0.000333914   -0.000109559   -0.001289773
     15        6           0.000307262    0.000340432   -0.000015497
     16        6          -0.000550155    0.000122754    0.000799245
     17        6           0.001146050   -0.000806266   -0.000206307
     18        6          -0.000156716    0.000525826    0.000424341
     19        6          -0.001007655    0.000466631   -0.001269276
     20        6           0.000075584    0.000155369    0.000037409
     21        6           0.000452209    0.000576762   -0.002821072
     22        6          -0.000541344   -0.000005932    0.000237406
     23        6           0.000292620   -0.000458403    0.000560190
     24        6           0.000056510    0.000213681    0.000020642
     25        6          -0.000130085   -0.000177924   -0.000052344
     26        6          -0.000123669   -0.000211928   -0.000016939
     27        6           0.001645284   -0.000702184   -0.000044238
     28        6          -0.000259437    0.000396082    0.000146854
     29        6          -0.000176350    0.000019929   -0.000044057
     30        6           0.000035348    0.000112206   -0.000072629
     31        6          -0.000332402   -0.000515214   -0.000539885
     32        6           0.000699089   -0.000217115    0.000110779
     33        6          -0.000595340    0.000259651    0.000129123
     34        6          -0.000051564    0.000003689   -0.000006770
     35        6           0.000058215    0.000051016   -0.000037124
     36        6          -0.000071180    0.000095296   -0.000090399
     37        6           0.000147409    0.000126698   -0.000359251
     38        6           0.000203065    0.000601119    0.000072492
     39        6          -0.000432208    0.000475188   -0.000733819
     40        6           0.000342016    0.000255200    0.000841583
     41        6           0.000197375   -0.000493157    0.000247520
     42        6           0.000048829   -0.000235540   -0.000063617
     43        1          -0.000032813    0.000142736   -0.000238452
     44        1           0.000123959   -0.000179655    0.000044360
     45        1          -0.000271861   -0.000037519   -0.000168527
     46        1           0.000139851    0.000124046    0.000150305
     47        1           0.000260258    0.000114934    0.000032646
     48        1           0.000068843   -0.000100294    0.000367902
     49        1          -0.000080626    0.000241117   -0.000262211
     50        1          -0.000094020    0.000065834    0.000127032
     51        1          -0.000605025    0.000088651    0.000145575
     52        1           0.000041980    0.000004584    0.000143252
     53        1          -0.000041485   -0.000128666   -0.000147164
     54        1           0.000178198    0.000107580    0.000228999
     55        1           0.000161894    0.000366665   -0.000114657
     56        1           0.000042160   -0.000008887   -0.000029619
     57        1          -0.000035683    0.000077548   -0.000033465
     58        1          -0.000003437   -0.000001202    0.000065644
     59        1           0.000059221    0.000131786    0.000020610
     60        1           0.000058695   -0.000113194    0.000116217
     61        1           0.000064919    0.000044610   -0.000161158
     62        1           0.000159890    0.000047699    0.000063130
     63        1           0.000451378    0.000009538    0.000111561
     64        1          -0.000392458   -0.000009355    0.000111414
     65        1           0.000068406    0.000020766   -0.000054255
     66        1          -0.000133406   -0.000012349   -0.000001623
     67        1          -0.000082758   -0.000162957    0.000185986
     68        1           0.000099460   -0.000036259    0.000074807
     69        1           0.000159770   -0.000012735    0.000013110
     70        1          -0.000105385   -0.000106584    0.000095104
     71        1           0.000098301   -0.000135113    0.000131789
     72        1           0.000740431   -0.001029132   -0.000072893
     73        1          -0.000099526    0.000127179   -0.000018697
     74        1          -0.000054783   -0.000036468   -0.000239595
     75        1           0.000139399   -0.000112245    0.000205923
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002821072 RMS     0.000463623

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001918053 RMS     0.000345761
 Search for a local minimum.
 Step number   6 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -4.04D-04 DEPred=-4.00D-04 R= 1.01D+00
 SS=  1.41D+00  RLast= 3.77D-01 DXNew= 2.3808D+00 1.1307D+00
 Trust test= 1.01D+00 RLast= 3.77D-01 DXMaxT set to 1.42D+00
     Eigenvalues ---    0.00203   0.00242   0.00322   0.00380   0.00442
     Eigenvalues ---    0.00456   0.00481   0.00496   0.00604   0.00670
     Eigenvalues ---    0.00763   0.00771   0.00935   0.00978   0.01264
     Eigenvalues ---    0.01296   0.01335   0.01375   0.01516   0.01548
     Eigenvalues ---    0.01556   0.01602   0.01725   0.01752   0.01920
     Eigenvalues ---    0.01955   0.02044   0.02149   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02159
     Eigenvalues ---    0.02162   0.02176   0.02215   0.02232   0.02250
     Eigenvalues ---    0.02276   0.02295   0.02318   0.03444   0.03539
     Eigenvalues ---    0.03613   0.03784   0.03920   0.04136   0.04322
     Eigenvalues ---    0.04565   0.04849   0.04881   0.04895   0.04962
     Eigenvalues ---    0.05244   0.05482   0.05543   0.05610   0.05652
     Eigenvalues ---    0.05697   0.05721   0.05842   0.06671   0.08100
     Eigenvalues ---    0.08153   0.08344   0.08487   0.08556   0.09204
     Eigenvalues ---    0.09246   0.09917   0.10091   0.10142   0.10278
     Eigenvalues ---    0.10330   0.12025   0.12060   0.12294   0.12355
     Eigenvalues ---    0.12653   0.12944   0.14596   0.15500   0.15980
     Eigenvalues ---    0.15993   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16006
     Eigenvalues ---    0.16025   0.16047   0.16181   0.17002   0.18012
     Eigenvalues ---    0.18635   0.19237   0.20774   0.21720   0.21892
     Eigenvalues ---    0.21938   0.22000   0.22000   0.22000   0.22036
     Eigenvalues ---    0.22179   0.22293   0.22393   0.23361   0.23475
     Eigenvalues ---    0.23494   0.23564   0.24180   0.24631   0.24801
     Eigenvalues ---    0.24950   0.24996   0.24999   0.24999   0.24999
     Eigenvalues ---    0.25000   0.25000   0.25115   0.25254   0.25591
     Eigenvalues ---    0.26260   0.28258   0.28358   0.28643   0.29127
     Eigenvalues ---    0.29600   0.29849   0.30182   0.30247   0.30297
     Eigenvalues ---    0.31099   0.31738   0.31942   0.32147   0.33242
     Eigenvalues ---    0.33659   0.33838   0.33871   0.33902   0.33981
     Eigenvalues ---    0.34002   0.34071   0.34089   0.34140   0.34151
     Eigenvalues ---    0.34236   0.34260   0.34266   0.34271   0.34283
     Eigenvalues ---    0.34327   0.34349   0.34518   0.34608   0.35147
     Eigenvalues ---    0.35164   0.35182   0.35206   0.35239   0.35252
     Eigenvalues ---    0.35264   0.35272   0.35281   0.35297   0.35585
     Eigenvalues ---    0.35725   0.36370   0.38144   0.38385   0.42115
     Eigenvalues ---    0.42148   0.42350   0.42658   0.43536   0.43912
     Eigenvalues ---    0.45224   0.45845   0.46458   0.46471   0.46478
     Eigenvalues ---    0.46484   0.46488   0.46566   0.47080   0.47409
     Eigenvalues ---    0.48602   0.49979   0.50067   0.51455   0.51517
     Eigenvalues ---    0.51909   0.52935   0.53585   0.53931   0.60513
     Eigenvalues ---    0.70496   0.85875   0.95424   0.957621000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-9.75826788D-05.
 DIIS coeffs:      0.98849      0.10348     -0.09197
 Iteration  1 RMS(Cart)=  0.12279716 RMS(Int)=  0.00108288
 Iteration  2 RMS(Cart)=  0.00345321 RMS(Int)=  0.00003888
 Iteration  3 RMS(Cart)=  0.00000246 RMS(Int)=  0.00003887
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003887
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64757   0.00083  -0.00080  -0.00248  -0.00328   2.64430
    R2        2.65538   0.00005  -0.00061  -0.00282  -0.00344   2.65195
    R3        3.03800   0.00043  -0.00068   0.00040  -0.00028   3.03772
    R4        3.30295   0.00092   0.00025   0.00499   0.00524   3.30819
    R5        2.59385   0.00083  -0.00006   0.00031   0.00025   2.59410
    R6        2.59460   0.00041   0.00000   0.00009   0.00009   2.59469
    R7        2.59628   0.00044   0.00002   0.00008   0.00010   2.59638
    R8        2.72394  -0.00015  -0.00059   0.00116   0.00055   2.72449
    R9        2.60442   0.00056  -0.00056   0.00081   0.00029   2.60471
   R10        2.59003  -0.00014  -0.00006   0.00005  -0.00001   2.59002
   R11        1.83248  -0.00010   0.00004  -0.00010  -0.00006   1.83242
   R12        2.32862   0.00182  -0.00041   0.00200   0.00159   2.33021
   R13        2.66589  -0.00030  -0.00069   0.00178   0.00108   2.66697
   R14        1.88736   0.00040   0.00017   0.00110   0.00128   1.88864
   R15        2.56217   0.00071  -0.00017   0.00054   0.00036   2.56253
   R16        2.52892   0.00086  -0.00005   0.00133   0.00128   2.53020
   R17        2.89334  -0.00041  -0.00031   0.00003  -0.00033   2.89301
   R18        2.90474  -0.00173  -0.00074   0.00003  -0.00071   2.90403
   R19        2.90085  -0.00074  -0.00056  -0.00087  -0.00143   2.89942
   R20        2.82028  -0.00025  -0.00021   0.00080   0.00055   2.82083
   R21        2.12450   0.00025  -0.00047  -0.00017  -0.00063   2.12387
   R22        2.11956   0.00018  -0.00017   0.00050   0.00032   2.11989
   R23        2.86532  -0.00114  -0.00043  -0.00052  -0.00095   2.86437
   R24        2.12232   0.00003  -0.00031  -0.00057  -0.00088   2.12144
   R25        2.12154   0.00022  -0.00046   0.00121   0.00076   2.12230
   R26        2.86053  -0.00001   0.00002   0.00037   0.00039   2.86092
   R27        2.11949  -0.00002  -0.00021  -0.00078  -0.00098   2.11851
   R28        2.11960   0.00029  -0.00033   0.00102   0.00069   2.12029
   R29        2.56577  -0.00076  -0.00020  -0.00093  -0.00111   2.56466
   R30        2.83217  -0.00026  -0.00030   0.00170   0.00140   2.83358
   R31        2.78066  -0.00031   0.00002  -0.00045  -0.00038   2.78029
   R32        2.81602  -0.00021  -0.00007   0.00097   0.00091   2.81692
   R33        2.12135   0.00019  -0.00031   0.00062   0.00031   2.12166
   R34        2.12301   0.00001  -0.00027  -0.00053  -0.00079   2.12221
   R35        2.88120  -0.00009   0.00004  -0.00019  -0.00015   2.88105
   R36        2.83722   0.00153   0.00041   0.00244   0.00285   2.84007
   R37        2.14613   0.00045  -0.00041   0.00022  -0.00019   2.14594
   R38        2.84795   0.00017   0.00001   0.00088   0.00089   2.84884
   R39        2.12231   0.00009  -0.00021   0.00006  -0.00015   2.12216
   R40        2.11944   0.00001  -0.00019  -0.00034  -0.00052   2.11892
   R41        2.84967  -0.00025  -0.00015   0.00139   0.00124   2.85091
   R42        2.12141   0.00029  -0.00030   0.00067   0.00037   2.12178
   R43        2.12015  -0.00001  -0.00022  -0.00047  -0.00069   2.11946
   R44        2.63494   0.00087   0.00031  -0.00022   0.00010   2.63504
   R45        2.65151   0.00041   0.00009  -0.00032  -0.00023   2.65128
   R46        2.64481  -0.00006   0.00003  -0.00039  -0.00036   2.64444
   R47        2.64518   0.00000   0.00002  -0.00040  -0.00038   2.64480
   R48        2.11061   0.00004  -0.00017   0.00011  -0.00005   2.11056
   R49        2.11021   0.00009  -0.00020   0.00022   0.00003   2.11024
   R50        2.11065   0.00005  -0.00016   0.00009  -0.00007   2.11057
   R51        2.11043  -0.00004  -0.00017  -0.00015  -0.00032   2.11011
   R52        2.11013   0.00015  -0.00026   0.00074   0.00048   2.11061
   R53        2.11108  -0.00001  -0.00020  -0.00002  -0.00021   2.11087
   R54        2.67211  -0.00125  -0.00010  -0.00293  -0.00303   2.66908
   R55        2.08665   0.00004  -0.00016  -0.00035  -0.00051   2.08615
   R56        2.62540   0.00072  -0.00003   0.00064   0.00061   2.62602
   R57        2.08085   0.00040  -0.00024   0.00115   0.00091   2.08176
   R58        2.63404   0.00009   0.00005  -0.00013  -0.00007   2.63397
   R59        2.07844   0.00008  -0.00012   0.00007  -0.00006   2.07839
   R60        2.63380   0.00008   0.00006  -0.00014  -0.00008   2.63372
   R61        2.07875   0.00013  -0.00013   0.00023   0.00009   2.07884
   R62        2.66483   0.00013  -0.00024   0.00161   0.00137   2.66620
   R63        2.63121  -0.00005   0.00013  -0.00062  -0.00049   2.63072
   R64        2.07959   0.00026  -0.00020   0.00044   0.00024   2.07983
   R65        2.07934   0.00013  -0.00012   0.00010  -0.00002   2.07932
   R66        2.63560   0.00008   0.00008  -0.00028  -0.00020   2.63540
   R67        2.07816   0.00016  -0.00014   0.00026   0.00012   2.07827
   R68        2.63584   0.00008   0.00008  -0.00028  -0.00020   2.63564
   R69        2.07819   0.00018  -0.00016   0.00031   0.00015   2.07834
   R70        2.07754   0.00021  -0.00018   0.00041   0.00023   2.07778
   R71        2.65240   0.00019   0.00010  -0.00113  -0.00104   2.65137
   R72        2.64583   0.00088  -0.00013   0.00083   0.00069   2.64652
   R73        2.08570   0.00014  -0.00019  -0.00029  -0.00047   2.08522
   R74        2.62836   0.00150  -0.00014   0.00141   0.00126   2.62962
   R75        2.08163   0.00025  -0.00014   0.00052   0.00037   2.08200
   R76        2.67208   0.00066   0.00000  -0.00079  -0.00079   2.67129
   R77        2.87293   0.00192  -0.00022   0.00076   0.00054   2.87347
   R78        2.09073   0.00026  -0.00027   0.00063   0.00036   2.09109
    A1        2.03215   0.00048  -0.00007   0.00137   0.00128   2.03343
    A2        1.90351  -0.00004   0.00002   0.00256   0.00259   1.90610
    A3        1.89431  -0.00080  -0.00014  -0.00827  -0.00842   1.88589
    A4        1.97537  -0.00072   0.00001   0.00003   0.00004   1.97541
    A5        1.84360  -0.00029   0.00057  -0.00228  -0.00172   1.84188
    A6        1.79720   0.00147  -0.00042   0.00648   0.00606   1.80327
    A7        2.06804  -0.00025  -0.00003   0.00257   0.00261   2.07066
    A8        1.88680   0.00016  -0.00019   0.00185   0.00166   1.88846
    A9        2.24266  -0.00102   0.00131   0.00302   0.00412   2.24678
   A10        2.08212   0.00004   0.00057  -0.00549  -0.00512   2.07700
   A11        1.95429   0.00095  -0.00059   0.00051  -0.00028   1.95401
   A12        2.06099   0.00046  -0.00043   0.00182   0.00138   2.06237
   A13        1.93689  -0.00007   0.00077   0.00216   0.00292   1.93982
   A14        1.86779   0.00018  -0.00017   0.00156   0.00139   1.86919
   A15        1.84037  -0.00001  -0.00010  -0.00054  -0.00063   1.83974
   A16        1.94867  -0.00022  -0.00089  -0.00602  -0.00691   1.94177
   A17        1.92856   0.00043   0.00024   0.00316   0.00340   1.93196
   A18        1.93780  -0.00031   0.00020  -0.00002   0.00018   1.93799
   A19        1.94563   0.00018  -0.00032   0.00142   0.00104   1.94666
   A20        1.91139   0.00008   0.00053   0.00359   0.00414   1.91553
   A21        1.90115  -0.00013  -0.00035  -0.00263  -0.00298   1.89818
   A22        1.89071  -0.00008   0.00013   0.00030   0.00043   1.89114
   A23        1.93325  -0.00009  -0.00020  -0.00247  -0.00265   1.93060
   A24        1.88051   0.00004   0.00025  -0.00015   0.00010   1.88061
   A25        1.99224  -0.00052  -0.00072   0.00006  -0.00067   1.99157
   A26        1.88306   0.00008   0.00050  -0.00038   0.00011   1.88318
   A27        1.89174   0.00012  -0.00028   0.00040   0.00011   1.89185
   A28        1.90771   0.00013   0.00061  -0.00024   0.00038   1.90808
   A29        1.91326   0.00023  -0.00031  -0.00012  -0.00044   1.91282
   A30        1.87195  -0.00002   0.00029   0.00030   0.00059   1.87254
   A31        1.98416   0.00049  -0.00037   0.00234   0.00197   1.98613
   A32        1.88481  -0.00026   0.00032   0.00001   0.00032   1.88514
   A33        1.89106  -0.00036   0.00001  -0.00380  -0.00380   1.88726
   A34        1.91770  -0.00003   0.00018   0.00030   0.00048   1.91818
   A35        1.89893   0.00000  -0.00016  -0.00090  -0.00107   1.89787
   A36        1.88463   0.00014   0.00005   0.00204   0.00209   1.88672
   A37        2.06239  -0.00034  -0.00005  -0.00324  -0.00330   2.05909
   A38        2.10164   0.00015   0.00003   0.00245   0.00246   2.10410
   A39        2.11907   0.00019   0.00006   0.00074   0.00081   2.11988
   A40        2.19771   0.00114  -0.00062   0.00617   0.00549   2.20320
   A41        2.05902  -0.00018   0.00028  -0.00099  -0.00062   2.05840
   A42        2.02641  -0.00096   0.00038  -0.00519  -0.00486   2.02154
   A43        1.93702  -0.00011  -0.00020  -0.00098  -0.00118   1.93584
   A44        1.92065  -0.00010  -0.00019  -0.00067  -0.00086   1.91979
   A45        1.91695  -0.00010   0.00035   0.00169   0.00204   1.91898
   A46        1.90750   0.00021  -0.00001   0.00184   0.00183   1.90933
   A47        1.90806   0.00009   0.00008  -0.00161  -0.00153   1.90653
   A48        1.87247   0.00002  -0.00002  -0.00024  -0.00026   1.87221
   A49        1.95342   0.00036  -0.00017   0.00819   0.00803   1.96145
   A50        1.92842  -0.00029  -0.00083  -0.00287  -0.00373   1.92469
   A51        1.87586  -0.00020   0.00003  -0.00342  -0.00338   1.87248
   A52        1.98720   0.00018   0.00089   0.00083   0.00172   1.98892
   A53        1.86222  -0.00024  -0.00028  -0.00504  -0.00531   1.85691
   A54        1.84897   0.00015   0.00037   0.00151   0.00188   1.85084
   A55        1.93811  -0.00004   0.00002  -0.00137  -0.00135   1.93677
   A56        1.90644  -0.00006   0.00018  -0.00013   0.00005   1.90649
   A57        1.92217   0.00004   0.00025   0.00160   0.00185   1.92402
   A58        1.91728   0.00005  -0.00017  -0.00042  -0.00059   1.91669
   A59        1.91190  -0.00005  -0.00011  -0.00143  -0.00154   1.91036
   A60        1.86657   0.00006  -0.00018   0.00188   0.00170   1.86827
   A61        1.94697   0.00013   0.00023   0.00275   0.00255   1.94952
   A62        2.11215   0.00019  -0.00024   0.00158   0.00108   2.11323
   A63        2.22272  -0.00028   0.00006  -0.00191  -0.00229   2.22043
   A64        1.95351  -0.00029  -0.00021  -0.00250  -0.00271   1.95080
   A65        1.89661  -0.00002   0.00040  -0.00010   0.00030   1.89691
   A66        1.91490   0.00034   0.00025   0.00605   0.00630   1.92119
   A67        1.89700   0.00019  -0.00033   0.00077   0.00044   1.89744
   A68        1.91903  -0.00011  -0.00024  -0.00118  -0.00142   1.91761
   A69        1.88115  -0.00011   0.00016  -0.00312  -0.00298   1.87817
   A70        2.14022   0.00040   0.00055  -0.00109  -0.00055   2.13967
   A71        2.05469  -0.00010  -0.00039   0.00008  -0.00032   2.05437
   A72        2.08762  -0.00030  -0.00008   0.00106   0.00097   2.08860
   A73        2.10137   0.00004  -0.00005   0.00016   0.00011   2.10148
   A74        2.09887  -0.00011   0.00002  -0.00046  -0.00044   2.09844
   A75        2.08293   0.00006   0.00003   0.00029   0.00032   2.08325
   A76        1.93529  -0.00003   0.00004  -0.00040  -0.00036   1.93493
   A77        1.92244  -0.00002   0.00007  -0.00031  -0.00024   1.92220
   A78        1.93218  -0.00005   0.00011  -0.00045  -0.00033   1.93185
   A79        1.89213   0.00003  -0.00005   0.00038   0.00033   1.89246
   A80        1.88950   0.00005  -0.00009   0.00050   0.00041   1.88991
   A81        1.89108   0.00003  -0.00008   0.00032   0.00024   1.89132
   A82        1.93424  -0.00018   0.00014  -0.00095  -0.00081   1.93343
   A83        1.91907   0.00003  -0.00006   0.00014   0.00008   1.91915
   A84        1.93586  -0.00014   0.00012  -0.00027  -0.00015   1.93572
   A85        1.89285   0.00008  -0.00002   0.00056   0.00054   1.89339
   A86        1.88715   0.00016  -0.00006   0.00096   0.00089   1.88804
   A87        1.89349   0.00006  -0.00013  -0.00040  -0.00053   1.89296
   A88        2.09914   0.00021  -0.00017   0.00024   0.00006   2.09920
   A89        2.09281   0.00037   0.00022  -0.00062  -0.00041   2.09240
   A90        2.09116  -0.00058  -0.00005   0.00039   0.00034   2.09150
   A91        2.10128  -0.00015   0.00007  -0.00100  -0.00093   2.10034
   A92        2.08296   0.00006  -0.00018  -0.00011  -0.00030   2.08266
   A93        2.09891   0.00009   0.00012   0.00110   0.00122   2.10013
   A94        2.09928  -0.00001   0.00000  -0.00013  -0.00013   2.09915
   A95        2.09104   0.00003   0.00000   0.00051   0.00051   2.09155
   A96        2.09287  -0.00002   0.00000  -0.00038  -0.00038   2.09248
   A97        2.09924  -0.00002  -0.00001  -0.00018  -0.00019   2.09905
   A98        2.09007   0.00003  -0.00001   0.00035   0.00034   2.09041
   A99        2.09388  -0.00001   0.00002  -0.00017  -0.00015   2.09373
   A100       2.11735  -0.00171   0.00053  -0.00214  -0.00162   2.11573
   A101       2.08303   0.00140  -0.00078   0.00266   0.00186   2.08490
   A102       2.08257   0.00030   0.00031  -0.00055  -0.00025   2.08232
   A103       2.10456  -0.00005   0.00000  -0.00037  -0.00037   2.10419
   A104       2.09363   0.00001   0.00010   0.00040   0.00051   2.09413
   A105       2.08499   0.00004  -0.00011  -0.00003  -0.00014   2.08486
   A106       2.09117  -0.00001  -0.00013   0.00064   0.00051   2.09168
   A107       2.10577  -0.00001   0.00010   0.00040   0.00050   2.10627
   A108       2.08621   0.00002   0.00004  -0.00106  -0.00103   2.08519
   A109       2.09669  -0.00002  -0.00001  -0.00009  -0.00010   2.09659
   A110       2.09175   0.00002  -0.00001   0.00012   0.00011   2.09186
   A111       2.09475   0.00000   0.00002  -0.00003  -0.00001   2.09474
   A112       2.09670  -0.00002   0.00000  -0.00003  -0.00004   2.09666
   A113       2.09195   0.00000   0.00001   0.00003   0.00004   2.09198
   A114       2.09454   0.00002  -0.00001   0.00000   0.00000   2.09454
   A115       2.09154   0.00000   0.00000   0.00013   0.00012   2.09167
   A116       2.09588   0.00000   0.00001  -0.00010  -0.00010   2.09579
   A117       2.09576   0.00001   0.00000  -0.00003  -0.00003   2.09573
   A118       2.04544   0.00042  -0.00015   0.00209   0.00193   2.04737
   A119       2.09874  -0.00019  -0.00014  -0.00131  -0.00146   2.09728
   A120       2.13873  -0.00023   0.00029  -0.00092  -0.00064   2.13809
   A121       2.07979   0.00012  -0.00005  -0.00013  -0.00019   2.07961
   A122       2.09566  -0.00011   0.00019   0.00026   0.00045   2.09612
   A123       2.10773  -0.00001  -0.00014  -0.00013  -0.00027   2.10746
   A124       2.06529   0.00014  -0.00005   0.00082   0.00077   2.06605
   A125       2.10842  -0.00007  -0.00010  -0.00058  -0.00068   2.10774
   A126       2.10947  -0.00006   0.00015  -0.00023  -0.00009   2.10939
   A127       2.07694  -0.00036  -0.00007  -0.00034  -0.00041   2.07653
   A128       2.12420   0.00013   0.00013  -0.00036  -0.00023   2.12398
   A129       2.08204   0.00023  -0.00007   0.00070   0.00064   2.08267
   A130       2.14462  -0.00013   0.00032  -0.00121  -0.00089   2.14372
   A131       2.03573  -0.00003  -0.00008   0.00033   0.00025   2.03598
   A132       2.10283   0.00016  -0.00024   0.00089   0.00064   2.10348
   A133       1.82370  -0.00047   0.00009  -0.00044  -0.00035   1.82336
   A134       1.82167  -0.00048   0.00012  -0.00063  -0.00051   1.82116
   A135       2.00038   0.00063  -0.00011   0.00062   0.00051   2.00088
   A136       1.82099  -0.00043   0.00004  -0.00095  -0.00090   1.82009
   A137       1.99018   0.00027  -0.00005   0.00061   0.00056   1.99075
   A138       1.98692   0.00029  -0.00006   0.00051   0.00045   1.98737
    D1        2.97656   0.00007  -0.00682  -0.01477  -0.02162   2.95495
    D2       -0.27079  -0.00025   0.00290  -0.03989  -0.03696  -0.30775
    D3        0.68453   0.00005  -0.00676  -0.01891  -0.02569   0.65884
    D4       -2.56283  -0.00027   0.00297  -0.04403  -0.04103  -2.60386
    D5       -1.29713  -0.00014  -0.00719  -0.01994  -0.02714  -1.32428
    D6        1.73870  -0.00046   0.00254  -0.04505  -0.04249   1.69621
    D7        1.06459   0.00019   0.00621   0.05548   0.06168   1.12627
    D8       -2.05232   0.00028   0.00629   0.06194   0.06822  -1.98410
    D9       -3.02741   0.00012   0.00640   0.05091   0.05732  -2.97009
   D10        0.13886   0.00022   0.00648   0.05737   0.06386   0.20272
   D11       -0.95152  -0.00015   0.00646   0.05289   0.05936  -0.89215
   D12        2.21475  -0.00005   0.00654   0.05936   0.06590   2.28065
   D13       -0.75121   0.00036   0.00028   0.01673   0.01700  -0.73420
   D14        1.37885   0.00015  -0.00046   0.01164   0.01117   1.39002
   D15       -2.83986  -0.00012  -0.00036   0.01210   0.01173  -2.82812
   D16       -2.93846   0.00040   0.00113   0.02786   0.02907  -2.90938
   D17        0.25501  -0.00040  -0.00025  -0.01858  -0.01886   0.23614
   D18        0.04205   0.00005   0.00042   0.00016   0.00058   0.04263
   D19       -3.08534   0.00007  -0.00125   0.00386   0.00262  -3.08271
   D20       -0.68931   0.00010   0.00759   0.02327   0.03083  -0.65848
   D21        2.47543   0.00016   0.00586   0.02525   0.03109   2.50652
   D22        2.55172   0.00044  -0.00166   0.04720   0.04556   2.59728
   D23       -0.56672   0.00049  -0.00339   0.04918   0.04582  -0.52091
   D24       -3.11049   0.00008  -0.00009   0.00190   0.00181  -3.10868
   D25        0.00582  -0.00002  -0.00018  -0.00473  -0.00490   0.00091
   D26       -0.00293   0.00001   0.00006   0.00188   0.00195  -0.00099
   D27        3.13731  -0.00001   0.00013   0.00110   0.00123   3.13854
   D28        0.84295   0.00000  -0.00062  -0.00699  -0.00764   0.83531
   D29       -1.24911  -0.00007  -0.00093  -0.01062  -0.01157  -1.26068
   D30        2.98148  -0.00009  -0.00133  -0.01098  -0.01233   2.96915
   D31       -1.23924  -0.00003  -0.00034  -0.00642  -0.00677  -1.24601
   D32        2.95188  -0.00010  -0.00065  -0.01006  -0.01071   2.94118
   D33        0.89929  -0.00012  -0.00105  -0.01041  -0.01146   0.88782
   D34        2.87808   0.00022  -0.00013  -0.00438  -0.00452   2.87357
   D35        0.78603   0.00015  -0.00044  -0.00802  -0.00845   0.77758
   D36       -1.26657   0.00013  -0.00084  -0.00837  -0.00921  -1.27578
   D37        2.93545  -0.00003  -0.00379  -0.02657  -0.03036   2.90508
   D38        0.81145   0.00009  -0.00446  -0.02603  -0.03049   0.78097
   D39       -1.21025   0.00001  -0.00491  -0.02639  -0.03130  -1.24155
   D40       -1.22509  -0.00013  -0.00349  -0.02652  -0.03002  -1.25511
   D41        2.93411  -0.00001  -0.00416  -0.02597  -0.03014   2.90397
   D42        0.91240  -0.00010  -0.00461  -0.02634  -0.03096   0.88145
   D43        0.93557   0.00004  -0.00369  -0.02681  -0.03049   0.90507
   D44       -1.18842   0.00016  -0.00435  -0.02626  -0.03062  -1.21904
   D45        3.07306   0.00007  -0.00481  -0.02663  -0.03143   3.04163
   D46        0.79789   0.00001   0.00291   0.01429   0.01719   0.81508
   D47        2.93059   0.00011   0.00313   0.01623   0.01935   2.94994
   D48       -1.31539  -0.00005   0.00335   0.01662   0.01997  -1.29542
   D49       -1.29626  -0.00013   0.00192   0.01033   0.01225  -1.28401
   D50        0.83644  -0.00004   0.00213   0.01227   0.01440   0.85084
   D51        2.87365  -0.00020   0.00236   0.01266   0.01503   2.88867
   D52        2.81483   0.00007   0.00275   0.01582   0.01857   2.83340
   D53       -1.33566   0.00017   0.00297   0.01776   0.02073  -1.31493
   D54        0.70156   0.00000   0.00320   0.01815   0.02135   0.72290
   D55        2.66730  -0.00006  -0.00085   0.00281   0.00196   2.66926
   D56       -0.48865  -0.00008   0.00083  -0.00091  -0.00009  -0.48874
   D57       -1.51165   0.00010  -0.00031   0.00833   0.00802  -1.50363
   D58        1.61559   0.00008   0.00138   0.00461   0.00597   1.62156
   D59        0.54732   0.00004  -0.00004   0.00691   0.00688   0.55419
   D60       -2.60863   0.00003   0.00165   0.00318   0.00483  -2.60381
   D61       -3.09725   0.00001   0.00023  -0.02083  -0.02060  -3.11785
   D62        1.07227  -0.00011   0.00049  -0.02205  -0.02155   1.05072
   D63       -0.98534  -0.00001   0.00043  -0.02237  -0.02194  -1.00728
   D64       -0.98689  -0.00015   0.00082  -0.02146  -0.02064  -1.00753
   D65       -3.10056  -0.00027   0.00109  -0.02268  -0.02158  -3.12214
   D66        1.12501  -0.00017   0.00102  -0.02300  -0.02197   1.10304
   D67        1.06025   0.00004   0.00135  -0.02130  -0.01995   1.04030
   D68       -1.05342  -0.00008   0.00162  -0.02252  -0.02090  -1.07432
   D69       -3.11103   0.00001   0.00155  -0.02284  -0.02129  -3.13232
   D70        3.12102   0.00007   0.00079   0.02008   0.02087  -3.14130
   D71       -1.04499   0.00007   0.00071   0.01859   0.01930  -1.02569
   D72        1.00006   0.00013   0.00074   0.02172   0.02247   1.02253
   D73        1.00661   0.00009   0.00050   0.01824   0.01874   1.02535
   D74        3.12378   0.00009   0.00042   0.01675   0.01717   3.14095
   D75       -1.11435   0.00015   0.00046   0.01988   0.02034  -1.09401
   D76       -1.05330  -0.00007   0.00043   0.01613   0.01656  -1.03674
   D77        1.06387  -0.00007   0.00035   0.01464   0.01499   1.07886
   D78        3.10893  -0.00001   0.00039   0.01777   0.01816   3.12709
   D79       -0.01376  -0.00007  -0.00028  -0.00318  -0.00345  -0.01721
   D80        3.11700  -0.00014   0.00137  -0.00431  -0.00294   3.11405
   D81       -3.14068  -0.00006  -0.00200   0.00068  -0.00130   3.14121
   D82       -0.00992  -0.00012  -0.00034  -0.00046  -0.00079  -0.01072
   D83        0.95333   0.00011  -0.00341  -0.02790  -0.03132   0.92200
   D84       -1.28093  -0.00018  -0.00381  -0.03316  -0.03697  -1.31790
   D85        2.99249  -0.00010  -0.00383  -0.03154  -0.03538   2.95711
   D86       -2.17761   0.00017  -0.00504  -0.02680  -0.03184  -2.20945
   D87        1.87132  -0.00013  -0.00544  -0.03206  -0.03750   1.83383
   D88       -0.13844  -0.00004  -0.00546  -0.03044  -0.03590  -0.17434
   D89        0.15763   0.00029   0.00010   0.01024   0.01035   0.16799
   D90       -2.92326  -0.00066  -0.00152  -0.04427  -0.04575  -2.96901
   D91       -2.99374   0.00025   0.00158   0.00929   0.01087  -2.98286
   D92        0.20856  -0.00070  -0.00004  -0.04523  -0.04524   0.16332
   D93       -1.59907  -0.00007  -0.00016  -0.00963  -0.00979  -1.60886
   D94        1.54922  -0.00006  -0.00027  -0.00916  -0.00943   1.53979
   D95        0.52232  -0.00012  -0.00053  -0.00989  -0.01042   0.51190
   D96       -2.61258  -0.00011  -0.00064  -0.00941  -0.01005  -2.62263
   D97        2.56698   0.00007  -0.00052  -0.01004  -0.01056   2.55642
   D98       -0.56792   0.00008  -0.00062  -0.00957  -0.01020  -0.57811
   D99        1.11395  -0.00017   0.00404   0.00192   0.00595   1.11990
   D100      -3.07411  -0.00012   0.00376   0.00126   0.00500  -3.06911
   D101      -1.02137  -0.00007   0.00431   0.00088   0.00518  -1.01619
   D102      -2.96666  -0.00011   0.00350   0.00557   0.00908  -2.95758
   D103      -0.87153  -0.00007   0.00321   0.00491   0.00813  -0.86340
   D104       1.18121  -0.00002   0.00377   0.00453   0.00831   1.18951
   D105      -0.93342   0.00002   0.00427   0.00465   0.00891  -0.92451
   D106       1.16170   0.00006   0.00398   0.00398   0.00796   1.16967
   D107      -3.06874   0.00012   0.00453   0.00360   0.00814  -3.06060
   D108       2.17219  -0.00003  -0.00115  -0.07136  -0.07252   2.09967
   D109      -1.00866  -0.00001   0.00061  -0.06973  -0.06913  -1.07779
   D110      -0.04346  -0.00042  -0.00096  -0.08073  -0.08167  -0.12514
   D111       3.05888  -0.00040   0.00080  -0.07910  -0.07829   2.98059
   D112      -2.08441  -0.00032  -0.00133  -0.07599  -0.07732  -2.16174
   D113       1.01793  -0.00031   0.00043  -0.07436  -0.07394   0.94399
   D114      -1.05294  -0.00002  -0.00004   0.00063   0.00059  -1.05235
   D115       3.13578  -0.00001  -0.00004   0.00061   0.00057   3.13636
   D116       1.04462  -0.00001  -0.00005   0.00070   0.00065   1.04527
   D117       3.11945   0.00005  -0.00017   0.00197   0.00180   3.12124
   D118       1.02498   0.00005  -0.00017   0.00195   0.00178   1.02676
   D119      -1.06617   0.00005  -0.00018   0.00203   0.00185  -1.06432
   D120       1.07402  -0.00002   0.00021   0.00078   0.00099   1.07501
   D121      -1.02044  -0.00002   0.00021   0.00076   0.00097  -1.01947
   D122      -3.11160  -0.00002   0.00020   0.00084   0.00105  -3.11056
   D123      -1.11216  -0.00001   0.00084   0.02682   0.02766  -1.08450
   D124       3.07853  -0.00002   0.00081   0.02663   0.02745   3.10597
   D125       0.98419  -0.00002   0.00094   0.02721   0.02815   1.01234
   D126       3.07613   0.00008   0.00070   0.02799   0.02869   3.10482
   D127       0.98363   0.00007   0.00067   0.02780   0.02848   1.01210
   D128      -1.11071   0.00006   0.00080   0.02838   0.02918  -1.08153
   D129       1.02080   0.00016   0.00085   0.03199   0.03284   1.05364
   D130      -1.07170   0.00015   0.00082   0.03180   0.03263  -1.03907
   D131       3.11715   0.00014   0.00095   0.03238   0.03333  -3.13270
   D132       3.09337   0.00007   0.00031   0.00272   0.00303   3.09640
   D133      -0.06147   0.00008  -0.00073   0.00313   0.00240  -0.05907
   D134      -0.00826   0.00005  -0.00147   0.00108  -0.00040  -0.00865
   D135       3.12009   0.00005  -0.00251   0.00150  -0.00102   3.11906
   D136      -3.09955  -0.00009  -0.00086  -0.00236  -0.00322  -3.10277
   D137       0.03315  -0.00007  -0.00026  -0.00428  -0.00454   0.02861
   D138       0.00402  -0.00005   0.00087  -0.00084   0.00003   0.00405
   D139       3.13672  -0.00004   0.00146  -0.00275  -0.00129   3.13542
   D140      -3.13341   0.00001  -0.00003   0.00055   0.00052  -3.13289
   D141       0.00936  -0.00001   0.00007   0.00008   0.00016   0.00951
   D142       0.00155   0.00000   0.00007   0.00008   0.00015   0.00170
   D143      -3.13887  -0.00002   0.00018  -0.00039  -0.00021  -3.13908
   D144       3.13413  -0.00001   0.00001  -0.00043  -0.00042   3.13371
   D145      -0.00804   0.00000  -0.00003  -0.00029  -0.00032  -0.00836
   D146      -0.00085   0.00000  -0.00009   0.00004  -0.00005  -0.00090
   D147       3.14018   0.00001  -0.00013   0.00018   0.00005   3.14022
   D148      -3.10956   0.00002  -0.00050   0.00172   0.00120  -3.10836
   D149       0.00890  -0.00003   0.00119  -0.00022   0.00097   0.00987
   D150       0.04528   0.00001   0.00053   0.00131   0.00183   0.04710
   D151      -3.11946  -0.00004   0.00223  -0.00063   0.00160  -3.11786
   D152      -0.00044   0.00003   0.00002  -0.00029  -0.00027  -0.00071
   D153       3.13919   0.00001   0.00042  -0.00037   0.00005   3.13924
   D154      -3.13305   0.00001  -0.00058   0.00165   0.00108  -3.13198
   D155       0.00657  -0.00001  -0.00018   0.00158   0.00140   0.00797
   D156      -0.00103   0.00000  -0.00001  -0.00010  -0.00011  -0.00114
   D157       3.13915  -0.00001   0.00007  -0.00027  -0.00019   3.13896
   D158       3.13939   0.00002  -0.00012   0.00036   0.00025   3.13964
   D159      -0.00361   0.00001  -0.00003   0.00020   0.00016  -0.00345
   D160      -0.00039   0.00000   0.00005  -0.00013  -0.00008  -0.00047
   D161       3.14153   0.00001  -0.00005   0.00044   0.00040  -3.14126
   D162      -3.14141  -0.00001   0.00009  -0.00027  -0.00018  -3.14159
   D163       0.00050   0.00000   0.00000   0.00030   0.00030   0.00080
   D164       3.11363  -0.00008   0.00141  -0.00287  -0.00147   3.11216
   D165      -0.01859  -0.00005   0.00047  -0.00035   0.00010  -0.01849
   D166      -0.00528   0.00001  -0.00030  -0.00090  -0.00120  -0.00648
   D167      -3.13750   0.00004  -0.00125   0.00162   0.00037  -3.13713
   D168       0.00111  -0.00001  -0.00030   0.00116   0.00086   0.00196
   D169       3.13343  -0.00004   0.00064  -0.00132  -0.00069   3.13275
   D170      -3.13853   0.00001  -0.00070   0.00123   0.00054  -3.13799
   D171      -0.00620  -0.00002   0.00024  -0.00125  -0.00101  -0.00721
   D172      -0.00022   0.00000  -0.00003   0.00001  -0.00002  -0.00024
   D173       3.14069  -0.00001   0.00007  -0.00060  -0.00053   3.14016
   D174      -3.14040   0.00001  -0.00011   0.00017   0.00006  -3.14034
   D175       0.00051   0.00000  -0.00001  -0.00043  -0.00045   0.00006
   D176       0.00093   0.00000   0.00001   0.00011   0.00012   0.00104
   D177      -3.13998   0.00001  -0.00009   0.00071   0.00063  -3.13936
   D178      -3.14099  -0.00001   0.00011  -0.00047  -0.00036  -3.14135
   D179       0.00128   0.00000   0.00001   0.00014   0.00015   0.00143
   D180       3.10959  -0.00008   0.00003  -0.00211  -0.00207   3.10752
   D181      -0.03113  -0.00009   0.00005  -0.00650  -0.00644  -0.03758
   D182      -0.00597   0.00002   0.00011   0.00467   0.00478  -0.00119
   D183       3.13650   0.00001   0.00014   0.00027   0.00041   3.13691
   D184       0.00304   0.00000   0.00006  -0.00162  -0.00156   0.00148
   D185      -3.13671   0.00001   0.00002  -0.00165  -0.00163  -3.13834
   D186      -3.13943   0.00000   0.00003   0.00281   0.00284  -3.13659
   D187       0.00400   0.00002   0.00000   0.00277   0.00277   0.00677
   D188      -0.00035   0.00000  -0.00016  -0.00103  -0.00120  -0.00154
   D189       3.13962   0.00000  -0.00011  -0.00088  -0.00099   3.13862
   D190       3.13941  -0.00002  -0.00013  -0.00100  -0.00113   3.13828
   D191      -0.00382  -0.00002  -0.00008  -0.00085  -0.00092  -0.00474
   D192       0.00027   0.00000   0.00011   0.00096   0.00107   0.00134
   D193      -3.13993   0.00002   0.00004   0.00178   0.00182  -3.13811
   D194      -3.13974   0.00000   0.00006   0.00081   0.00087  -3.13886
   D195       0.00325   0.00002  -0.00001   0.00163   0.00162   0.00487
   D196      -0.00921  -0.00001  -0.00016  -0.00248  -0.00264  -0.01185
   D197       2.09165   0.00006  -0.00016  -0.00211  -0.00227   2.08938
   D198      -2.10474  -0.00008  -0.00019  -0.00252  -0.00270  -2.10744
   D199       3.13075  -0.00002  -0.00011  -0.00233  -0.00244   3.12831
   D200      -1.05158   0.00006  -0.00011  -0.00196  -0.00206  -1.05364
   D201       1.03522  -0.00008  -0.00013  -0.00236  -0.00250   1.03272
         Item               Value     Threshold  Converged?
 Maximum Force            0.001918     0.000450     NO 
 RMS     Force            0.000346     0.000300     NO 
 Maximum Displacement     0.549376     0.001800     NO 
 RMS     Displacement     0.124758     0.001200     NO 
 Predicted change in Energy=-2.439636D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.772384   -2.757206    0.180591
      2          9           0       -4.370061    3.298173   -2.756634
      3          9           0       -6.058885    3.293629   -1.392996
      4          9           0       -4.087810    3.846341   -0.676603
      5          8           0        4.670407   -0.506541    0.095030
      6          8           0        1.069631   -1.360939   -1.880111
      7          8           0        4.521477   -2.308332    1.281860
      8          8           0       -5.033218   -3.319753    0.408368
      9          8           0       -2.990435   -3.356499   -0.818806
     10          7           0       -3.000072   -2.604945    1.582155
     11          7           0       -4.557087   -0.242447    0.557038
     12          6           0        4.020744    0.542019   -0.651335
     13          6           0        3.132246   -0.035616   -1.756149
     14          6           0        3.198135    1.366911    0.350895
     15          6           0        5.157499    1.379313   -1.252018
     16          6           0        2.260208   -1.132082   -1.240860
     17          6           0        2.634367   -1.897460   -0.184410
     18          6           0        2.709176    2.694302   -0.193604
     19          6           0        1.846162   -3.021180    0.419226
     20          6           0        6.245794    0.553307   -1.904183
     21          6           0        3.939941   -1.624422    0.436517
     22          6           0        1.417971   -4.052884   -0.618368
     23          6           0        0.712967   -2.478376    1.243809
     24          6           0        1.949774    3.447996    0.844325
     25          6           0        7.327422    1.437239   -2.471126
     26          6           0        2.604335   -4.748953   -1.238058
     27          6           0       -0.622268   -2.776105    0.973879
     28          6           0        1.036031   -1.677019    2.349186
     29          6           0        0.560265    3.314006    0.942165
     30          6           0        2.620411    4.303805    1.725591
     31          6           0       -1.645526   -2.283335    1.813547
     32          6           0        0.033648   -1.184541    3.176083
     33          6           0       -1.302939   -1.477686    2.919973
     34          6           0       -0.148285    4.028006    1.907019
     35          6           0        1.909985    5.016016    2.690197
     36          6           0        0.524973    4.879913    2.782162
     37          6           0       -4.002750   -1.100188   -0.335048
     38          6           0       -3.654569   -0.712286   -1.637672
     39          6           0       -3.886051    0.608736   -2.040985
     40          6           0       -4.454492    1.489609   -1.125942
     41          6           0       -4.776535    1.019706    0.167776
     42          6           0       -4.734910    2.940972   -1.482390
     43          1           0        3.773144   -0.451020   -2.580678
     44          1           0        2.511445    0.792156   -2.189538
     45          1           0        3.838077    1.549297    1.255041
     46          1           0        2.320517    0.749414    0.682215
     47          1           0        4.710912    2.082662   -2.002116
     48          1           0        5.613303    1.990757   -0.429047
     49          1           0        2.050840    2.523756   -1.086934
     50          1           0        3.581774    3.312920   -0.535761
     51          1           0        2.531574   -3.562188    1.145223
     52          1           0        6.685433   -0.146098   -1.143475
     53          1           0        5.814155   -0.080281   -2.722431
     54          1           0        0.771396   -4.821220   -0.116100
     55          1           0        0.803243   -3.562438   -1.418048
     56          1           0        6.912493    2.126439   -3.245861
     57          1           0        8.124739    0.814203   -2.943466
     58          1           0        7.794204    2.055140   -1.666325
     59          1           0        1.008456   -0.753108   -2.633154
     60          1           0        3.252461   -4.019520   -1.780921
     61          1           0        2.255879   -5.522206   -1.964760
     62          1           0        3.224351   -5.251799   -0.456734
     63          1           0       -0.882048   -3.388565    0.092918
     64          1           0        2.093096   -1.450146    2.560628
     65          1           0        0.025613    2.641830    0.255169
     66          1           0        3.712786    4.413243    1.655517
     67          1           0        0.293865   -0.558276    4.042915
     68          1           0       -2.081486   -1.085264    3.591232
     69          1           0       -1.240496    3.919401    1.976193
     70          1           0        2.443700    5.686922    3.379122
     71          1           0       -0.034869    5.443809    3.542113
     72          1           0       -3.525256   -2.643984    2.431573
     73          1           0       -3.201371   -1.442325   -2.329961
     74          1           0       -3.625712    0.941123   -3.058625
     75          1           0       -5.232441    1.697295    0.914427
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0863089      0.0534574      0.0408465
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2807.9954778755 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.434699798443     A.U. after   15 cycles
             Convg  =    0.5240D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.001726492   -0.001218103   -0.000275380
      2        9          -0.000132561   -0.000406920   -0.000544910
      3        9           0.000272860   -0.000263388   -0.000045558
      4        9          -0.000123082   -0.000386588    0.000163181
      5        8          -0.000615171    0.000542363   -0.000143607
      6        8           0.000080548    0.000072204    0.000373021
      7        8          -0.001096005    0.000595743   -0.000804747
      8        8           0.002091876    0.000459402    0.000560902
      9        8          -0.000899365    0.000591413   -0.000800904
     10        7          -0.000730001    0.001349443    0.001205809
     11        7          -0.000110514   -0.000081497    0.000114224
     12        6           0.000582808   -0.000030991   -0.000284137
     13        6           0.000080364    0.000096344    0.000748492
     14        6          -0.000271575    0.000204432   -0.000685134
     15        6          -0.000096941    0.000657760    0.000231802
     16        6          -0.000437601    0.000023793   -0.000149510
     17        6           0.000787957    0.001265808   -0.001331129
     18        6           0.000473425    0.000126210    0.000623012
     19        6          -0.000399786   -0.000402999   -0.001122720
     20        6          -0.000115651   -0.000223591    0.000031776
     21        6           0.002246528   -0.002799839    0.001962134
     22        6          -0.000699905   -0.000027985    0.000240987
     23        6          -0.000481636    0.000303630    0.000028541
     24        6          -0.000077368    0.000509371   -0.000481471
     25        6           0.000031680   -0.000006575    0.000026604
     26        6           0.000335683   -0.000174155   -0.000003152
     27        6           0.000420736   -0.000202366   -0.000726072
     28        6          -0.000424342    0.000645250    0.000043871
     29        6          -0.000031410    0.000027413   -0.000056232
     30        6          -0.000119631   -0.000004655    0.000046455
     31        6           0.000968485   -0.001062471    0.000075871
     32        6           0.000587795   -0.000196205   -0.000084037
     33        6          -0.000025233    0.000567432   -0.000036934
     34        6           0.000094057    0.000039475    0.000005365
     35        6          -0.000060281   -0.000049491    0.000032988
     36        6           0.000038697   -0.000066026    0.000047227
     37        6           0.000712572   -0.000106906    0.000794268
     38        6          -0.000276902   -0.000162044   -0.000295277
     39        6          -0.000227077    0.000375681   -0.000550544
     40        6          -0.000000679    0.000459249    0.000133487
     41        6           0.000184074    0.000498044    0.000552337
     42        6           0.000035670   -0.000265812   -0.000176623
     43        1          -0.000268068    0.000150523   -0.000123011
     44        1           0.000088525   -0.000162509   -0.000183156
     45        1          -0.000367628   -0.000159653    0.000131395
     46        1          -0.000194847   -0.000069821    0.000118432
     47        1           0.000273114   -0.000029538   -0.000162746
     48        1           0.000009825   -0.000211100    0.000139894
     49        1          -0.000089696    0.000046661   -0.000141870
     50        1          -0.000344239    0.000027794    0.000073118
     51        1          -0.000504452    0.000081859    0.000519277
     52        1           0.000074927    0.000051211    0.000125807
     53        1           0.000197654   -0.000054874   -0.000121805
     54        1           0.000278195   -0.000320897    0.000395076
     55        1          -0.000014899   -0.000145584   -0.000165562
     56        1           0.000018472   -0.000011583   -0.000021048
     57        1          -0.000032056    0.000038197   -0.000034704
     58        1          -0.000033257   -0.000017027    0.000045038
     59        1          -0.000057330    0.000060439    0.000090170
     60        1           0.000004049   -0.000110352    0.000030526
     61        1           0.000007924   -0.000083141   -0.000042353
     62        1           0.000100672    0.000010168    0.000085635
     63        1          -0.000068495    0.000478293   -0.000143994
     64        1          -0.000239378    0.000052590    0.000056717
     65        1           0.000004493    0.000022993   -0.000046621
     66        1          -0.000102927    0.000016863   -0.000015011
     67        1          -0.000097260   -0.000076039    0.000089573
     68        1           0.000187500   -0.000034717   -0.000044262
     69        1           0.000117413   -0.000025070   -0.000006531
     70        1          -0.000074898   -0.000062806    0.000077241
     71        1           0.000071420   -0.000075496    0.000088469
     72        1           0.000239277   -0.000821634   -0.000182401
     73        1          -0.000100304    0.000184842   -0.000095176
     74        1           0.000016229   -0.000066190   -0.000106321
     75        1           0.000053437    0.000043742    0.000125927
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002799839 RMS     0.000497926

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002191886 RMS     0.000295882
 Search for a local minimum.
 Step number   7 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    6    7
 DE= -2.23D-04 DEPred=-2.44D-04 R= 9.15D-01
 SS=  1.41D+00  RLast= 3.38D-01 DXNew= 2.3808D+00 1.0127D+00
 Trust test= 9.15D-01 RLast= 3.38D-01 DXMaxT set to 1.42D+00
     Eigenvalues ---    0.00123   0.00248   0.00314   0.00356   0.00440
     Eigenvalues ---    0.00454   0.00481   0.00496   0.00610   0.00671
     Eigenvalues ---    0.00767   0.00773   0.00935   0.00961   0.01240
     Eigenvalues ---    0.01266   0.01305   0.01456   0.01517   0.01556
     Eigenvalues ---    0.01600   0.01706   0.01725   0.01760   0.01917
     Eigenvalues ---    0.01954   0.02140   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02161
     Eigenvalues ---    0.02166   0.02215   0.02232   0.02250   0.02275
     Eigenvalues ---    0.02295   0.02316   0.03011   0.03449   0.03554
     Eigenvalues ---    0.03624   0.03796   0.03976   0.04284   0.04329
     Eigenvalues ---    0.04702   0.04855   0.04881   0.04897   0.04965
     Eigenvalues ---    0.05358   0.05481   0.05524   0.05614   0.05655
     Eigenvalues ---    0.05699   0.05725   0.05823   0.06701   0.08107
     Eigenvalues ---    0.08208   0.08368   0.08486   0.08550   0.09187
     Eigenvalues ---    0.09260   0.09871   0.10081   0.10123   0.10271
     Eigenvalues ---    0.10358   0.12009   0.12019   0.12306   0.12351
     Eigenvalues ---    0.12676   0.13060   0.14911   0.15465   0.15978
     Eigenvalues ---    0.15982   0.15995   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16011
     Eigenvalues ---    0.16033   0.16053   0.16242   0.16975   0.18490
     Eigenvalues ---    0.18669   0.19414   0.20801   0.21782   0.21893
     Eigenvalues ---    0.21934   0.21998   0.22000   0.22001   0.22069
     Eigenvalues ---    0.22185   0.22324   0.22408   0.23359   0.23486
     Eigenvalues ---    0.23500   0.23578   0.24239   0.24576   0.24670
     Eigenvalues ---    0.24851   0.24965   0.24996   0.24999   0.24999
     Eigenvalues ---    0.25000   0.25000   0.25149   0.25396   0.25820
     Eigenvalues ---    0.26158   0.28312   0.28455   0.28633   0.29127
     Eigenvalues ---    0.29598   0.29879   0.30182   0.30253   0.30466
     Eigenvalues ---    0.31095   0.31749   0.32008   0.32517   0.33155
     Eigenvalues ---    0.33542   0.33833   0.33871   0.33897   0.33981
     Eigenvalues ---    0.34013   0.34088   0.34122   0.34151   0.34182
     Eigenvalues ---    0.34245   0.34260   0.34266   0.34271   0.34283
     Eigenvalues ---    0.34328   0.34352   0.34516   0.34667   0.35145
     Eigenvalues ---    0.35163   0.35179   0.35203   0.35246   0.35251
     Eigenvalues ---    0.35263   0.35272   0.35281   0.35324   0.35587
     Eigenvalues ---    0.35718   0.36292   0.37918   0.38388   0.42115
     Eigenvalues ---    0.42144   0.42348   0.42688   0.43544   0.43897
     Eigenvalues ---    0.45125   0.45793   0.46469   0.46476   0.46482
     Eigenvalues ---    0.46484   0.46511   0.46999   0.47072   0.47408
     Eigenvalues ---    0.48631   0.49625   0.50273   0.51454   0.51522
     Eigenvalues ---    0.51912   0.52934   0.53715   0.53966   0.59490
     Eigenvalues ---    0.69470   0.86412   0.95050   0.956401000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-8.76392389D-05.
 DIIS coeffs:      0.95327      0.12910     -0.10668      0.02431
 Iteration  1 RMS(Cart)=  0.13127424 RMS(Int)=  0.00156042
 Iteration  2 RMS(Cart)=  0.00551312 RMS(Int)=  0.00003161
 Iteration  3 RMS(Cart)=  0.00000729 RMS(Int)=  0.00003154
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003154
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64430   0.00219  -0.00019  -0.00027  -0.00046   2.64384
    R2        2.65195   0.00132  -0.00015  -0.00149  -0.00164   2.65031
    R3        3.03772   0.00026  -0.00006   0.00145   0.00140   3.03912
    R4        3.30819   0.00015  -0.00002   0.00587   0.00585   3.31404
    R5        2.59410   0.00062  -0.00019   0.00118   0.00099   2.59509
    R6        2.59469   0.00035  -0.00010   0.00054   0.00043   2.59512
    R7        2.59638   0.00040  -0.00012   0.00067   0.00055   2.59693
    R8        2.72449  -0.00044   0.00019  -0.00126  -0.00107   2.72341
    R9        2.60471  -0.00030  -0.00005  -0.00065  -0.00067   2.60404
   R10        2.59002  -0.00020   0.00005  -0.00063  -0.00058   2.58944
   R11        1.83242  -0.00011   0.00000  -0.00027  -0.00026   1.83216
   R12        2.33021   0.00015  -0.00003   0.00179   0.00176   2.33197
   R13        2.66697  -0.00079   0.00033  -0.00159  -0.00126   2.66571
   R14        1.88864   0.00004  -0.00009   0.00192   0.00184   1.89048
   R15        2.56253  -0.00011  -0.00011  -0.00007  -0.00017   2.56236
   R16        2.53020  -0.00007  -0.00010   0.00101   0.00091   2.53110
   R17        2.89301  -0.00024   0.00021  -0.00240  -0.00222   2.89080
   R18        2.90403  -0.00090   0.00091  -0.00677  -0.00585   2.89818
   R19        2.89942  -0.00045   0.00035  -0.00430  -0.00395   2.89547
   R20        2.82083  -0.00022   0.00026  -0.00078  -0.00055   2.82028
   R21        2.12387   0.00030  -0.00001  -0.00020  -0.00021   2.12365
   R22        2.11989   0.00025   0.00002   0.00049   0.00051   2.12039
   R23        2.86437  -0.00060   0.00052  -0.00438  -0.00386   2.86051
   R24        2.12144   0.00033   0.00000  -0.00029  -0.00029   2.12115
   R25        2.12230  -0.00016   0.00012  -0.00036  -0.00024   2.12206
   R26        2.86092  -0.00026   0.00003  -0.00077  -0.00074   2.86017
   R27        2.11851   0.00022  -0.00002  -0.00073  -0.00075   2.11775
   R28        2.12029   0.00021   0.00005   0.00082   0.00087   2.12116
   R29        2.56466  -0.00073   0.00016  -0.00300  -0.00284   2.56182
   R30        2.83358  -0.00092   0.00029  -0.00228  -0.00199   2.83159
   R31        2.78029   0.00021   0.00011  -0.00062  -0.00049   2.77980
   R32        2.81692  -0.00046   0.00019  -0.00073  -0.00054   2.81638
   R33        2.12166   0.00007   0.00005  -0.00002   0.00003   2.12169
   R34        2.12221   0.00026   0.00001  -0.00053  -0.00052   2.12169
   R35        2.88105  -0.00093   0.00000  -0.00252  -0.00252   2.87853
   R36        2.84007  -0.00031  -0.00053   0.00382   0.00328   2.84335
   R37        2.14594   0.00066  -0.00008   0.00144   0.00136   2.14730
   R38        2.84884   0.00000   0.00000   0.00083   0.00084   2.84968
   R39        2.12216   0.00010   0.00002  -0.00035  -0.00033   2.12183
   R40        2.11892   0.00014   0.00001  -0.00060  -0.00059   2.11832
   R41        2.85091  -0.00056   0.00026  -0.00089  -0.00063   2.85028
   R42        2.12178   0.00018   0.00002   0.00055   0.00057   2.12235
   R43        2.11946   0.00018   0.00001  -0.00056  -0.00054   2.11891
   R44        2.63504   0.00062  -0.00031   0.00210   0.00179   2.63682
   R45        2.65128  -0.00009  -0.00019  -0.00021  -0.00040   2.65088
   R46        2.64444   0.00008  -0.00002  -0.00030  -0.00032   2.64412
   R47        2.64480   0.00022  -0.00004   0.00000  -0.00004   2.64477
   R48        2.11056   0.00003   0.00004  -0.00045  -0.00041   2.11015
   R49        2.11024   0.00006   0.00004  -0.00027  -0.00024   2.11000
   R50        2.11057   0.00006   0.00003  -0.00037  -0.00034   2.11023
   R51        2.11011   0.00004   0.00004  -0.00068  -0.00064   2.10947
   R52        2.11061  -0.00003   0.00007  -0.00010  -0.00003   2.11058
   R53        2.11087   0.00002   0.00005  -0.00065  -0.00059   2.11028
   R54        2.66908   0.00055   0.00015  -0.00312  -0.00297   2.66611
   R55        2.08615   0.00037  -0.00001   0.00008   0.00008   2.08622
   R56        2.62602   0.00068  -0.00017   0.00220   0.00203   2.62804
   R57        2.08176   0.00024  -0.00001   0.00139   0.00138   2.08314
   R58        2.63397   0.00021  -0.00004   0.00035   0.00030   2.63427
   R59        2.07839   0.00004   0.00000  -0.00012  -0.00012   2.07827
   R60        2.63372   0.00018  -0.00005   0.00028   0.00023   2.63395
   R61        2.07884   0.00010   0.00000   0.00018   0.00018   2.07903
   R62        2.66620  -0.00045   0.00017  -0.00068  -0.00051   2.66569
   R63        2.63072   0.00017  -0.00008  -0.00033  -0.00041   2.63031
   R64        2.07983   0.00014  -0.00002   0.00047   0.00045   2.08028
   R65        2.07932   0.00012  -0.00001   0.00006   0.00005   2.07937
   R66        2.63540   0.00022  -0.00006   0.00028   0.00022   2.63562
   R67        2.07827   0.00012  -0.00001   0.00025   0.00025   2.07852
   R68        2.63564   0.00022  -0.00006   0.00028   0.00021   2.63585
   R69        2.07834   0.00012   0.00000   0.00031   0.00031   2.07865
   R70        2.07778   0.00014  -0.00001   0.00043   0.00043   2.07820
   R71        2.65137   0.00075  -0.00016  -0.00003  -0.00019   2.65118
   R72        2.64652   0.00024  -0.00016   0.00076   0.00060   2.64712
   R73        2.08522   0.00023  -0.00004  -0.00018  -0.00022   2.08501
   R74        2.62962   0.00065  -0.00031   0.00216   0.00185   2.63147
   R75        2.08200   0.00011  -0.00001   0.00035   0.00034   2.08234
   R76        2.67129   0.00095  -0.00027   0.00045   0.00017   2.67147
   R77        2.87347   0.00144  -0.00068   0.00345   0.00277   2.87624
   R78        2.09109   0.00007   0.00002   0.00011   0.00013   2.09121
    A1        2.03343   0.00032  -0.00008   0.00351   0.00341   2.03684
    A2        1.90610  -0.00031   0.00014   0.00052   0.00068   1.90678
    A3        1.88589  -0.00043  -0.00023  -0.01066  -0.01089   1.87500
    A4        1.97541  -0.00026   0.00044  -0.00185  -0.00142   1.97399
    A5        1.84188   0.00001  -0.00016  -0.00039  -0.00056   1.84132
    A6        1.80327   0.00072  -0.00016   0.00891   0.00875   1.81202
    A7        2.07066  -0.00037   0.00015   0.00093   0.00103   2.07169
    A8        1.88846  -0.00011   0.00004   0.00073   0.00077   1.88922
    A9        2.24678  -0.00067   0.00070  -0.00191  -0.00133   2.24545
   A10        2.07700   0.00013  -0.00044  -0.00457  -0.00513   2.07187
   A11        1.95401   0.00052  -0.00045   0.00328   0.00270   1.95672
   A12        2.06237  -0.00003   0.00000   0.00066   0.00067   2.06304
   A13        1.93982  -0.00003  -0.00016   0.00476   0.00455   1.94437
   A14        1.86919  -0.00026   0.00013  -0.00019  -0.00004   1.86915
   A15        1.83974   0.00020  -0.00023  -0.00022  -0.00044   1.83930
   A16        1.94177   0.00054  -0.00002  -0.00284  -0.00285   1.93892
   A17        1.93196  -0.00020  -0.00013   0.00200   0.00188   1.93384
   A18        1.93799  -0.00028   0.00040  -0.00338  -0.00299   1.93499
   A19        1.94666   0.00040   0.00014   0.00591   0.00591   1.95257
   A20        1.91553  -0.00031  -0.00005  -0.00005  -0.00007   1.91546
   A21        1.89818   0.00003   0.00003  -0.00127  -0.00119   1.89699
   A22        1.89114  -0.00015  -0.00002  -0.00291  -0.00290   1.88824
   A23        1.93060  -0.00005  -0.00001  -0.00127  -0.00123   1.92936
   A24        1.88061   0.00006  -0.00010  -0.00062  -0.00074   1.87987
   A25        1.99157  -0.00017   0.00050  -0.00384  -0.00333   1.98824
   A26        1.88318   0.00003   0.00002  -0.00061  -0.00060   1.88258
   A27        1.89185   0.00006  -0.00002   0.00152   0.00151   1.89336
   A28        1.90808  -0.00006  -0.00009  -0.00063  -0.00072   1.90736
   A29        1.91282   0.00015  -0.00023   0.00223   0.00201   1.91483
   A30        1.87254   0.00000  -0.00023   0.00161   0.00138   1.87392
   A31        1.98613   0.00005  -0.00001   0.00183   0.00183   1.98796
   A32        1.88514  -0.00015   0.00017  -0.00191  -0.00174   1.88339
   A33        1.88726  -0.00005   0.00011  -0.00407  -0.00396   1.88330
   A34        1.91818   0.00004  -0.00017   0.00098   0.00081   1.91899
   A35        1.89787   0.00009  -0.00014   0.00090   0.00076   1.89863
   A36        1.88672   0.00002   0.00005   0.00225   0.00229   1.88901
   A37        2.05909   0.00050  -0.00017  -0.00274  -0.00286   2.05622
   A38        2.10410  -0.00044   0.00007  -0.00051  -0.00040   2.10370
   A39        2.11988  -0.00006   0.00009   0.00314   0.00312   2.12300
   A40        2.20320   0.00008   0.00000   0.00490   0.00493   2.20813
   A41        2.05840  -0.00023   0.00006   0.00040   0.00042   2.05882
   A42        2.02154   0.00015  -0.00007  -0.00530  -0.00534   2.01620
   A43        1.93584   0.00007  -0.00001  -0.00064  -0.00065   1.93519
   A44        1.91979   0.00005   0.00007  -0.00025  -0.00018   1.91961
   A45        1.91898  -0.00027   0.00033  -0.00157  -0.00124   1.91774
   A46        1.90933   0.00002  -0.00014   0.00340   0.00327   1.91259
   A47        1.90653   0.00010  -0.00022  -0.00068  -0.00090   1.90563
   A48        1.87221   0.00004  -0.00004  -0.00022  -0.00026   1.87194
   A49        1.96145  -0.00012   0.00037   0.00571   0.00608   1.96753
   A50        1.92469   0.00077  -0.00014  -0.00127  -0.00140   1.92329
   A51        1.87248  -0.00015   0.00027  -0.00266  -0.00239   1.87009
   A52        1.98892  -0.00092  -0.00042  -0.00241  -0.00284   1.98608
   A53        1.85691   0.00042  -0.00003  -0.00222  -0.00225   1.85466
   A54        1.85084   0.00004  -0.00002   0.00256   0.00253   1.85337
   A55        1.93677   0.00013  -0.00008  -0.00075  -0.00083   1.93594
   A56        1.90649  -0.00007   0.00004  -0.00031  -0.00027   1.90622
   A57        1.92402  -0.00017   0.00007   0.00004   0.00011   1.92413
   A58        1.91669   0.00001  -0.00005   0.00005   0.00000   1.91669
   A59        1.91036   0.00004  -0.00003  -0.00122  -0.00125   1.90911
   A60        1.86827   0.00006   0.00005   0.00230   0.00235   1.87062
   A61        1.94952  -0.00089  -0.00001  -0.00091  -0.00122   1.94830
   A62        2.11323   0.00049  -0.00005   0.00284   0.00247   2.11570
   A63        2.22043   0.00040  -0.00009  -0.00210  -0.00248   2.21795
   A64        1.95080   0.00028  -0.00007  -0.00112  -0.00118   1.94961
   A65        1.89691  -0.00041   0.00000  -0.00269  -0.00269   1.89423
   A66        1.92119  -0.00010   0.00010   0.00532   0.00543   1.92662
   A67        1.89744   0.00027   0.00002   0.00345   0.00347   1.90091
   A68        1.91761  -0.00011   0.00010  -0.00238  -0.00228   1.91532
   A69        1.87817   0.00007  -0.00016  -0.00268  -0.00284   1.87534
   A70        2.13967  -0.00038  -0.00038  -0.00085  -0.00123   2.13844
   A71        2.05437   0.00033   0.00012   0.00033   0.00045   2.05481
   A72        2.08860   0.00004   0.00024   0.00061   0.00085   2.08945
   A73        2.10148   0.00013   0.00000   0.00059   0.00059   2.10207
   A74        2.09844  -0.00013   0.00001  -0.00095  -0.00095   2.09749
   A75        2.08325   0.00000  -0.00001   0.00036   0.00035   2.08360
   A76        1.93493  -0.00002  -0.00002  -0.00041  -0.00043   1.93450
   A77        1.92220   0.00000  -0.00002  -0.00020  -0.00022   1.92197
   A78        1.93185   0.00000  -0.00003  -0.00017  -0.00020   1.93165
   A79        1.89246   0.00000   0.00004   0.00015   0.00018   1.89264
   A80        1.88991   0.00001   0.00002   0.00049   0.00052   1.89042
   A81        1.89132   0.00000   0.00003   0.00016   0.00019   1.89151
   A82        1.93343  -0.00012   0.00003  -0.00152  -0.00149   1.93195
   A83        1.91915   0.00001  -0.00002   0.00032   0.00030   1.91946
   A84        1.93572  -0.00014   0.00007  -0.00108  -0.00101   1.93471
   A85        1.89339   0.00005  -0.00002   0.00072   0.00070   1.89409
   A86        1.88804   0.00012  -0.00001   0.00159   0.00158   1.88962
   A87        1.89296   0.00008  -0.00006   0.00005  -0.00001   1.89295
   A88        2.09920  -0.00006  -0.00006   0.00005  -0.00001   2.09920
   A89        2.09240  -0.00016  -0.00043   0.00020  -0.00024   2.09216
   A90        2.09150   0.00022   0.00049  -0.00018   0.00030   2.09180
   A91        2.10034  -0.00026  -0.00006  -0.00180  -0.00186   2.09848
   A92        2.08266   0.00008   0.00001   0.00000   0.00001   2.08268
   A93        2.10013   0.00018   0.00005   0.00181   0.00186   2.10199
   A94        2.09915   0.00002  -0.00001  -0.00008  -0.00009   2.09906
   A95        2.09155  -0.00003   0.00002   0.00039   0.00041   2.09196
   A96        2.09248   0.00001  -0.00002  -0.00031  -0.00032   2.09216
   A97        2.09905   0.00002   0.00000  -0.00013  -0.00014   2.09892
   A98        2.09041  -0.00003   0.00002   0.00024   0.00025   2.09066
   A99        2.09373   0.00001  -0.00001  -0.00010  -0.00012   2.09361
   A100       2.11573  -0.00037   0.00061  -0.00482  -0.00422   2.11151
   A101       2.08490   0.00033  -0.00041   0.00421   0.00379   2.08869
   A102       2.08232   0.00004  -0.00020   0.00048   0.00027   2.08259
   A103       2.10419   0.00021  -0.00003   0.00044   0.00040   2.10460
   A104       2.09413  -0.00017   0.00003  -0.00035  -0.00032   2.09382
   A105       2.08486  -0.00004   0.00000  -0.00009  -0.00009   2.08476
   A106       2.09168   0.00002   0.00011   0.00022   0.00033   2.09201
   A107       2.10627  -0.00016   0.00003  -0.00052  -0.00049   2.10578
   A108       2.08519   0.00014  -0.00014   0.00029   0.00015   2.08534
   A109       2.09659   0.00000   0.00000  -0.00012  -0.00012   2.09647
   A110       2.09186   0.00001   0.00000   0.00020   0.00020   2.09206
   A111       2.09474  -0.00001   0.00000  -0.00008  -0.00008   2.09465
   A112       2.09666  -0.00002   0.00000  -0.00011  -0.00010   2.09656
   A113       2.09198   0.00000   0.00001  -0.00001  -0.00001   2.09198
   A114       2.09454   0.00002  -0.00001   0.00012   0.00011   2.09465
   A115       2.09167  -0.00002   0.00001   0.00009   0.00010   2.09176
   A116       2.09579   0.00000   0.00000  -0.00013  -0.00013   2.09566
   A117       2.09573   0.00002   0.00000   0.00004   0.00003   2.09577
   A118       2.04737   0.00013  -0.00003   0.00227   0.00222   2.04959
   A119       2.09728  -0.00022   0.00001  -0.00221  -0.00222   2.09507
   A120       2.13809   0.00008   0.00002  -0.00038  -0.00036   2.13772
   A121       2.07961   0.00012  -0.00005   0.00031   0.00026   2.07986
   A122       2.09612  -0.00009   0.00007   0.00005   0.00011   2.09623
   A123       2.10746  -0.00002  -0.00001  -0.00036  -0.00037   2.10708
   A124       2.06605  -0.00018  -0.00002   0.00024   0.00022   2.06627
   A125       2.10774   0.00014   0.00003  -0.00008  -0.00006   2.10769
   A126       2.10939   0.00004  -0.00001  -0.00016  -0.00017   2.10922
   A127       2.07653  -0.00018   0.00016  -0.00097  -0.00081   2.07572
   A128       2.12398   0.00004  -0.00013  -0.00042  -0.00055   2.12343
   A129       2.08267   0.00014  -0.00003   0.00139   0.00136   2.08403
   A130       2.14372   0.00020  -0.00011   0.00014   0.00003   2.14375
   A131       2.03598  -0.00023   0.00009  -0.00120  -0.00112   2.03487
   A132       2.10348   0.00003   0.00003   0.00106   0.00109   2.10456
   A133       1.82336  -0.00030   0.00017  -0.00109  -0.00093   1.82243
   A134       1.82116  -0.00029   0.00016  -0.00114  -0.00098   1.82018
   A135       2.00088   0.00046  -0.00031   0.00197   0.00166   2.00255
   A136       1.82009  -0.00022   0.00021  -0.00180  -0.00159   1.81850
   A137       1.99075   0.00010  -0.00007   0.00072   0.00065   1.99140
   A138       1.98737   0.00013  -0.00008   0.00078   0.00069   1.98806
    D1        2.95495   0.00000   0.00051  -0.02818  -0.02770   2.92724
    D2       -0.30775  -0.00023  -0.00035  -0.06364  -0.06397  -0.37172
    D3        0.65884   0.00004   0.00014  -0.03192  -0.03180   0.62704
    D4       -2.60386  -0.00018  -0.00071  -0.06738  -0.06807  -2.67193
    D5       -1.32428  -0.00027   0.00023  -0.03572  -0.03552  -1.35979
    D6        1.69621  -0.00049  -0.00063  -0.07118  -0.07179   1.62443
    D7        1.12627  -0.00019   0.00224   0.05066   0.05288   1.17915
    D8       -1.98410  -0.00011   0.00202   0.06169   0.06369  -1.92041
    D9       -2.97009  -0.00004   0.00190   0.04855   0.05045  -2.91964
   D10        0.20272   0.00004   0.00168   0.05958   0.06127   0.26399
   D11       -0.89215   0.00000   0.00225   0.05031   0.05258  -0.83958
   D12        2.28065   0.00008   0.00204   0.06134   0.06339   2.34405
   D13       -0.73420  -0.00009  -0.00067   0.00731   0.00667  -0.72754
   D14        1.39002   0.00040  -0.00070   0.00656   0.00587   1.39589
   D15       -2.82812   0.00005  -0.00029   0.00247   0.00219  -2.82593
   D16       -2.90938  -0.00078  -0.00252  -0.01927  -0.02183  -2.93122
   D17        0.23614   0.00086   0.00190   0.02217   0.02409   0.26023
   D18        0.04263  -0.00001  -0.00033  -0.00100  -0.00131   0.04132
   D19       -3.08271   0.00005   0.00001   0.00661   0.00661  -3.07611
   D20       -0.65848  -0.00001  -0.00058   0.03238   0.03176  -0.62671
   D21        2.50652   0.00014  -0.00051   0.03894   0.03839   2.54491
   D22        2.59728   0.00021   0.00025   0.06623   0.06652   2.66380
   D23       -0.52091   0.00037   0.00032   0.07279   0.07314  -0.44776
   D24       -3.10868   0.00019  -0.00038   0.01014   0.00977  -3.09891
   D25        0.00091   0.00010  -0.00016  -0.00120  -0.00136  -0.00045
   D26       -0.00099  -0.00003   0.00003   0.00093   0.00097  -0.00002
   D27        3.13854  -0.00005   0.00006  -0.00068  -0.00062   3.13793
   D28        0.83531  -0.00019  -0.00050  -0.02299  -0.02350   0.81181
   D29       -1.26068  -0.00006  -0.00052  -0.02312  -0.02364  -1.28432
   D30        2.96915   0.00003  -0.00039  -0.02161  -0.02201   2.94714
   D31       -1.24601  -0.00021  -0.00054  -0.02403  -0.02458  -1.27059
   D32        2.94118  -0.00007  -0.00057  -0.02416  -0.02471   2.91647
   D33        0.88782   0.00001  -0.00044  -0.02264  -0.02309   0.86473
   D34        2.87357  -0.00009  -0.00095  -0.01908  -0.02003   2.85354
   D35        0.77758   0.00004  -0.00098  -0.01920  -0.02017   0.75741
   D36       -1.27578   0.00013  -0.00085  -0.01769  -0.01854  -1.29432
   D37        2.90508  -0.00015  -0.00174  -0.02979  -0.03150   2.87358
   D38        0.78097   0.00001  -0.00197  -0.02602  -0.02797   0.75300
   D39       -1.24155  -0.00003  -0.00170  -0.02839  -0.03006  -1.27162
   D40       -1.25511  -0.00003  -0.00187  -0.02576  -0.02765  -1.28275
   D41        2.90397   0.00014  -0.00210  -0.02199  -0.02412   2.87985
   D42        0.88145   0.00009  -0.00182  -0.02436  -0.02621   0.85524
   D43        0.90507  -0.00010  -0.00175  -0.02768  -0.02943   0.87565
   D44       -1.21904   0.00007  -0.00198  -0.02392  -0.02590  -1.24494
   D45        3.04163   0.00002  -0.00171  -0.02628  -0.02799   3.01364
   D46        0.81508   0.00015   0.00079   0.01875   0.01951   0.83460
   D47        2.94994   0.00012   0.00069   0.01983   0.02049   2.97043
   D48       -1.29542   0.00004   0.00089   0.01931   0.02018  -1.27523
   D49       -1.28401   0.00017   0.00119   0.01210   0.01330  -1.27071
   D50        0.85084   0.00014   0.00108   0.01318   0.01428   0.86512
   D51        2.88867   0.00006   0.00129   0.01266   0.01397   2.90264
   D52        2.83340  -0.00018   0.00101   0.01675   0.01776   2.85117
   D53       -1.31493  -0.00021   0.00091   0.01783   0.01874  -1.29619
   D54        0.72290  -0.00029   0.00112   0.01731   0.01843   0.74134
   D55        2.66926   0.00026   0.00061   0.01793   0.01855   2.68781
   D56       -0.48874   0.00020   0.00027   0.01020   0.01050  -0.47823
   D57       -1.50363   0.00003   0.00062   0.01963   0.02024  -1.48339
   D58        1.62156  -0.00003   0.00028   0.01191   0.01219   1.63375
   D59        0.55419  -0.00001   0.00048   0.01640   0.01690   0.57109
   D60       -2.60381  -0.00007   0.00014   0.00868   0.00885  -2.59495
   D61       -3.11785   0.00004   0.00021  -0.03391  -0.03370   3.13163
   D62        1.05072  -0.00006   0.00034  -0.03760  -0.03725   1.01346
   D63       -1.00728   0.00002   0.00015  -0.03622  -0.03608  -1.04336
   D64       -1.00753  -0.00008   0.00051  -0.03776  -0.03724  -1.04477
   D65       -3.12214  -0.00018   0.00064  -0.04144  -0.04080   3.12024
   D66        1.10304  -0.00010   0.00045  -0.04007  -0.03962   1.06342
   D67        1.04030  -0.00003   0.00005  -0.03488  -0.03483   1.00547
   D68       -1.07432  -0.00013   0.00018  -0.03857  -0.03839  -1.11270
   D69       -3.13232  -0.00004  -0.00002  -0.03719  -0.03721   3.11366
   D70       -3.14130  -0.00003   0.00013   0.02678   0.02691  -3.11439
   D71       -1.02569   0.00002   0.00005   0.02616   0.02621  -0.99949
   D72        1.02253  -0.00005   0.00017   0.02879   0.02897   1.05150
   D73        1.02535   0.00010   0.00004   0.02726   0.02730   1.05265
   D74        3.14095   0.00015  -0.00004   0.02664   0.02660  -3.11564
   D75       -1.09401   0.00008   0.00009   0.02927   0.02936  -1.06465
   D76       -1.03674   0.00000   0.00017   0.02344   0.02361  -1.01313
   D77        1.07886   0.00005   0.00008   0.02282   0.02290   1.10177
   D78        3.12709  -0.00002   0.00021   0.02545   0.02566  -3.13044
   D79       -0.01721   0.00035   0.00005   0.00943   0.00947  -0.00774
   D80        3.11405   0.00031   0.00044   0.00955   0.01001   3.12406
   D81        3.14121   0.00040   0.00039   0.01737   0.01776  -3.12422
   D82       -0.01072   0.00036   0.00079   0.01749   0.01829   0.00757
   D83        0.92200  -0.00038  -0.00128  -0.03470  -0.03598   0.88603
   D84       -1.31790   0.00033  -0.00089  -0.03498  -0.03586  -1.35377
   D85        2.95711  -0.00003  -0.00095  -0.03588  -0.03682   2.92029
   D86       -2.20945  -0.00034  -0.00167  -0.03485  -0.03653  -2.24598
   D87        1.83383   0.00037  -0.00129  -0.03513  -0.03641   1.79741
   D88       -0.17434   0.00001  -0.00134  -0.03603  -0.03737  -0.21171
   D89        0.16799  -0.00095  -0.00194  -0.03566  -0.03760   0.13038
   D90       -2.96901   0.00095   0.00324   0.01270   0.01591  -2.95311
   D91       -2.98286  -0.00099  -0.00157  -0.03549  -0.03707  -3.01993
   D92        0.16332   0.00092   0.00360   0.01286   0.01644   0.17976
   D93       -1.60886  -0.00016   0.00002  -0.01766  -0.01764  -1.62651
   D94        1.53979  -0.00015  -0.00002  -0.01687  -0.01689   1.52290
   D95        0.51190  -0.00004   0.00002  -0.01613  -0.01612   0.49579
   D96       -2.62263  -0.00004  -0.00003  -0.01534  -0.01536  -2.63799
   D97        2.55642   0.00008  -0.00024  -0.01484  -0.01508   2.54134
   D98       -0.57811   0.00008  -0.00028  -0.01405  -0.01433  -0.59244
   D99        1.11990  -0.00008   0.00179   0.03306   0.03484   1.15474
   D100      -3.06911   0.00016   0.00177   0.03489   0.03666  -3.03245
   D101      -1.01619  -0.00005   0.00164   0.03311   0.03474  -0.98145
   D102      -2.95758   0.00011   0.00156   0.03417   0.03573  -2.92185
   D103      -0.86340   0.00035   0.00155   0.03600   0.03754  -0.82586
   D104       1.18951   0.00013   0.00141   0.03422   0.03563   1.22514
   D105      -0.92451  -0.00008   0.00128   0.03454   0.03583  -0.88868
   D106       1.16967   0.00016   0.00126   0.03637   0.03764   1.20731
   D107      -3.06060  -0.00006   0.00113   0.03459   0.03573  -3.02487
   D108       2.09967  -0.00027   0.00014  -0.10687  -0.10673   1.99294
   D109      -1.07779  -0.00032  -0.00018  -0.10410  -0.10429  -1.18207
   D110      -0.12514  -0.00002   0.00010  -0.11162  -0.11152  -0.23666
   D111       2.98059  -0.00006  -0.00022  -0.10885  -0.10908   2.87151
   D112      -2.16174  -0.00005   0.00037  -0.10923  -0.10885  -2.27059
   D113       0.94399  -0.00010   0.00005  -0.10646  -0.10640   0.83759
   D114      -1.05235   0.00004  -0.00002   0.00247   0.00245  -1.04990
   D115       3.13636   0.00005  -0.00003   0.00268   0.00265   3.13900
   D116       1.04527   0.00004  -0.00003   0.00271   0.00268   1.04795
   D117       3.12124   0.00003   0.00001   0.00331   0.00332   3.12457
   D118       1.02676   0.00004   0.00000   0.00352   0.00352   1.03028
   D119      -1.06432   0.00004   0.00000   0.00355   0.00356  -1.06077
   D120       1.07501  -0.00007  -0.00001   0.00121   0.00121   1.07621
   D121      -1.01947  -0.00006  -0.00002   0.00142   0.00140  -1.01807
   D122      -3.11056  -0.00006  -0.00001   0.00145   0.00144  -3.10912
   D123      -1.08450   0.00000   0.00033   0.03697   0.03730  -1.04720
   D124       3.10597   0.00000   0.00034   0.03684   0.03718  -3.14003
   D125       1.01234  -0.00001   0.00038   0.03726   0.03764   1.04998
   D126       3.10482   0.00016   0.00036   0.03874   0.03910  -3.13927
   D127       1.01210   0.00016   0.00037   0.03861   0.03898   1.05109
   D128      -1.08153   0.00014   0.00041   0.03903   0.03944  -1.04209
   D129       1.05364  -0.00002   0.00048   0.04132   0.04181   1.09545
   D130      -1.03907  -0.00002   0.00050   0.04119   0.04169  -0.99738
   D131      -3.13270  -0.00003   0.00054   0.04161   0.04215  -3.09056
   D132       3.09640  -0.00001  -0.00030   0.00454   0.00423   3.10063
   D133      -0.05907   0.00017  -0.00009   0.01026   0.01016  -0.04891
   D134      -0.00865   0.00004   0.00003   0.00172   0.00175  -0.00690
   D135       3.11906   0.00021   0.00024   0.00744   0.00768   3.12674
   D136      -3.10277  -0.00005   0.00041  -0.00715  -0.00674  -3.10951
   D137       0.02861   0.00000   0.00005  -0.00569  -0.00564   0.02296
   D138       0.00405  -0.00010   0.00008  -0.00449  -0.00441  -0.00036
   D139       3.13542  -0.00006  -0.00028  -0.00304  -0.00331   3.13211
   D140      -3.13289   0.00001  -0.00004   0.00092   0.00088  -3.13201
   D141       0.00951  -0.00001   0.00002  -0.00016  -0.00014   0.00937
   D142       0.00170   0.00000   0.00000   0.00013   0.00013   0.00183
   D143      -3.13908  -0.00001   0.00006  -0.00095  -0.00089  -3.13997
   D144       3.13371   0.00000   0.00003  -0.00068  -0.00064   3.13307
   D145      -0.00836  -0.00001   0.00003  -0.00074  -0.00071  -0.00907
   D146      -0.00090   0.00000  -0.00001   0.00011   0.00010  -0.00080
   D147       3.14022   0.00000  -0.00001   0.00004   0.00003   3.14025
   D148      -3.10836   0.00017   0.00005   0.00742   0.00746  -3.10090
   D149       0.00987   0.00002  -0.00002   0.00092   0.00090   0.01077
   D150       0.04710   0.00000  -0.00015   0.00170   0.00154   0.04864
   D151      -3.11786  -0.00015  -0.00022  -0.00480  -0.00502  -3.12288
   D152      -0.00071   0.00011  -0.00020   0.00461   0.00441   0.00370
   D153       3.13924   0.00004  -0.00014   0.00220   0.00205   3.14129
   D154      -3.13198   0.00006   0.00016   0.00315   0.00331  -3.12867
   D155       0.00797  -0.00001   0.00021   0.00074   0.00095   0.00892
   D156      -0.00114   0.00000   0.00001  -0.00021  -0.00020  -0.00134
   D157       3.13896  -0.00001   0.00002  -0.00076  -0.00074   3.13822
   D158       3.13964   0.00001  -0.00005   0.00088   0.00083   3.14046
   D159      -0.00345   0.00000  -0.00003   0.00032   0.00029  -0.00316
   D160      -0.00047   0.00000   0.00001  -0.00027  -0.00027  -0.00074
   D161      -3.14126  -0.00001   0.00002   0.00006   0.00008  -3.14118
   D162      -3.14159   0.00000   0.00001  -0.00021  -0.00020   3.14140
   D163       0.00080   0.00000   0.00002   0.00013   0.00015   0.00095
   D164       3.11216  -0.00017  -0.00016  -0.00735  -0.00752   3.10464
   D165      -0.01849  -0.00016   0.00009  -0.00642  -0.00634  -0.02483
   D166      -0.00648  -0.00001  -0.00010  -0.00084  -0.00094  -0.00743
   D167      -3.13713   0.00000   0.00015   0.00009   0.00024  -3.13689
   D168       0.00196  -0.00005   0.00021  -0.00192  -0.00171   0.00025
   D169       3.13275  -0.00007  -0.00004  -0.00284  -0.00289   3.12986
   D170      -3.13799   0.00002   0.00016   0.00048   0.00063  -3.13736
   D171      -0.00721   0.00000  -0.00010  -0.00044  -0.00054  -0.00775
   D172      -0.00024   0.00000  -0.00001   0.00004   0.00003  -0.00020
   D173       3.14016   0.00000  -0.00002  -0.00037  -0.00039   3.13978
   D174      -3.14034   0.00001  -0.00003   0.00060   0.00057  -3.13977
   D175       0.00006   0.00001  -0.00004   0.00019   0.00015   0.00021
   D176       0.00104   0.00000   0.00000   0.00020   0.00020   0.00124
   D177      -3.13936   0.00000   0.00001   0.00061   0.00062  -3.13874
   D178      -3.14135   0.00000  -0.00001  -0.00014  -0.00015  -3.14150
   D179       0.00143   0.00000   0.00000   0.00027   0.00027   0.00170
   D180       3.10752  -0.00019   0.00042  -0.01072  -0.01029   3.09722
   D181      -0.03758  -0.00010   0.00007  -0.01092  -0.01084  -0.04842
   D182      -0.00119  -0.00011   0.00019   0.00086   0.00104  -0.00015
   D183       3.13691  -0.00002  -0.00016   0.00066   0.00049   3.13740
   D184       0.00148   0.00003  -0.00009  -0.00021  -0.00029   0.00119
   D185      -3.13834   0.00007  -0.00018   0.00153   0.00134  -3.13700
   D186      -3.13659  -0.00006   0.00027  -0.00001   0.00026  -3.13634
   D187       0.00677  -0.00001   0.00017   0.00172   0.00189   0.00867
   D188      -0.00154   0.00004  -0.00003  -0.00004  -0.00007  -0.00162
   D189       3.13862   0.00004  -0.00002   0.00023   0.00021   3.13884
   D190       3.13828  -0.00001   0.00007  -0.00178  -0.00171   3.13657
   D191      -0.00474   0.00000   0.00008  -0.00151  -0.00143  -0.00617
   D192       0.00134  -0.00004   0.00006  -0.00033  -0.00027   0.00107
   D193      -3.13811  -0.00001   0.00003   0.00135   0.00138  -3.13673
   D194      -3.13886  -0.00004   0.00005  -0.00059  -0.00055  -3.13941
   D195       0.00487  -0.00002   0.00002   0.00108   0.00110   0.00597
   D196      -0.01185   0.00000  -0.00004  -0.00405  -0.00409  -0.01594
   D197       2.08938   0.00003  -0.00011  -0.00340  -0.00351   2.08587
   D198      -2.10744  -0.00008   0.00005  -0.00466  -0.00461  -2.11205
   D199       3.12831   0.00000  -0.00003  -0.00378  -0.00380   3.12451
   D200      -1.05364   0.00004  -0.00010  -0.00313  -0.00323  -1.05687
   D201       1.03272  -0.00008   0.00006  -0.00439  -0.00433   1.02840
         Item               Value     Threshold  Converged?
 Maximum Force            0.002192     0.000450     NO 
 RMS     Force            0.000296     0.000300     YES
 Maximum Displacement     0.600290     0.001800     NO 
 RMS     Displacement     0.133387     0.001200     NO 
 Predicted change in Energy=-2.551770D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.545972   -2.899310   -0.008303
      2          9           0       -4.485685    3.291982   -2.562033
      3          9           0       -6.157224    3.114641   -1.188945
      4          9           0       -4.211975    3.728525   -0.454802
      5          8           0        4.644954   -0.240728    0.163740
      6          8           0        1.174154   -1.389324   -1.891954
      7          8           0        4.614494   -2.047677    1.350877
      8          8           0       -4.784734   -3.537541    0.116182
      9          8           0       -2.690371   -3.374437   -1.012876
     10          7           0       -2.841976   -2.821779    1.435576
     11          7           0       -4.444239   -0.449069    0.534457
     12          6           0        3.939282    0.751081   -0.607823
     13          6           0        3.109413    0.106831   -1.719748
     14          6           0        3.046687    1.529230    0.366776
     15          6           0        5.025795    1.657672   -1.195421
     16          6           0        2.323126   -1.059889   -1.221890
     17          6           0        2.736381   -1.795172   -0.160580
     18          6           0        2.516580    2.831877   -0.193072
     19          6           0        2.047514   -2.994651    0.415568
     20          6           0        6.170016    0.905140   -1.839820
     21          6           0        3.989693   -1.404498    0.503081
     22          6           0        1.703571   -4.038843   -0.638784
     23          6           0        0.872396   -2.566826    1.252225
     24          6           0        1.649163    3.523735    0.801971
     25          6           0        7.216016    1.858442   -2.360506
     26          6           0        2.942711   -4.655216   -1.238449
     27          6           0       -0.445189   -2.866157    0.903855
     28          6           0        1.136713   -1.875924    2.444112
     29          6           0        0.264317    3.323878    0.795464
     30          6           0        2.213761    4.388065    1.746908
     31          6           0       -1.508593   -2.484283    1.748741
     32          6           0        0.091478   -1.489661    3.276178
     33          6           0       -1.226707   -1.785933    2.941512
     34          6           0       -0.544872    3.981680    1.720524
     35          6           0        1.403001    5.043849    2.671770
     36          6           0        0.022840    4.842438    2.659681
     37          6           0       -3.857732   -1.221657   -0.413012
     38          6           0       -3.549180   -0.739142   -1.693725
     39          6           0       -3.855129    0.589626   -2.014668
     40          6           0       -4.456314    1.384140   -1.041825
     41          6           0       -4.734866    0.821192    0.224660
     42          6           0       -4.817385    2.838390   -1.309005
     43          1           0        3.787894   -0.251988   -2.540609
     44          1           0        2.427558    0.883983   -2.155794
     45          1           0        3.647994    1.740301    1.290793
     46          1           0        2.189250    0.869728    0.668211
     47          1           0        4.541484    2.333646   -1.946686
     48          1           0        5.433199    2.291777   -0.363634
     49          1           0        1.931310    2.636488   -1.131076
     50          1           0        3.371800    3.505222   -0.468332
     51          1           0        2.779861   -3.491383    1.128388
     52          1           0        6.628594    0.212309   -1.084555
     53          1           0        5.791273    0.271454   -2.683365
     54          1           0        1.092658   -4.847306   -0.154510
     55          1           0        1.076712   -3.583664   -1.449420
     56          1           0        6.781733    2.544751   -3.126844
     57          1           0        8.054255    1.289730   -2.830227
     58          1           0        7.632797    2.478234   -1.530360
     59          1           0        1.080594   -0.788919   -2.647444
     60          1           0        3.574440   -3.875205   -1.726909
     61          1           0        2.657854   -5.413702   -2.007189
     62          1           0        3.555203   -5.160478   -0.453208
     63          1           0       -0.657147   -3.397380   -0.040419
     64          1           0        2.180589   -1.650694    2.717550
     65          1           0       -0.187520    2.645216    0.057386
     66          1           0        3.302020    4.549105    1.758830
     67          1           0        0.303949   -0.947909    4.210632
     68          1           0       -2.038858   -1.481442    3.618618
     69          1           0       -1.633074    3.822186    1.707429
     70          1           0        1.853633    5.722042    3.411315
     71          1           0       -0.616440    5.362315    3.388018
     72          1           0       -3.413046   -2.898366    2.253385
     73          1           0       -3.068073   -1.401369   -2.433553
     74          1           0       -3.628230    0.994639   -3.014028
     75          1           0       -5.216165    1.426414    1.016287
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0858767      0.0549299      0.0411598
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2813.0539499854 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.434942755350     A.U. after   15 cycles
             Convg  =    0.9165D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.001803377   -0.001903887    0.000239862
      2        9           0.000061392    0.000173689    0.000221357
      3        9           0.000029216    0.000159605   -0.000019635
      4        9          -0.000098020    0.000138682    0.000130321
      5        8          -0.000005859    0.000582005    0.000747883
      6        8           0.000652018    0.000092887    0.000110188
      7        8           0.000233996   -0.001514768   -0.000215597
      8        8           0.002350801    0.000827920    0.000531898
      9        8          -0.000500734    0.000913689   -0.001687158
     10        7           0.001361742   -0.001233480    0.000922297
     11        7          -0.000272409   -0.000080845   -0.000131054
     12        6           0.000778442    0.001398525   -0.000218574
     13        6           0.000115554    0.000342591    0.000092646
     14        6           0.000640880    0.000167343    0.001085592
     15        6          -0.001244837    0.000201824   -0.000049651
     16        6          -0.000302496   -0.000757377   -0.001275311
     17        6           0.000642733    0.000587627    0.001046114
     18        6           0.001162173   -0.001038315    0.000257833
     19        6           0.000844882   -0.001182028    0.000399109
     20        6          -0.000541332   -0.000524577   -0.000065448
     21        6          -0.001400894    0.001331325   -0.000649783
     22        6           0.000149293    0.000464166    0.000125412
     23        6          -0.000530429    0.001002201   -0.000308833
     24        6           0.000017632    0.000207633   -0.000600113
     25        6           0.000229287    0.000252096    0.000127885
     26        6           0.000485909    0.000070035   -0.000036931
     27        6          -0.002072090    0.000498450   -0.000910207
     28        6          -0.000026667    0.000370980   -0.000068154
     29        6           0.000138096   -0.000156637    0.000067831
     30        6          -0.000037063   -0.000207084    0.000291238
     31        6           0.001452032   -0.000269133    0.000466819
     32        6          -0.000076510    0.000141703   -0.000273018
     33        6           0.000061356    0.000067145    0.000352008
     34        6          -0.000022258    0.000028545    0.000057317
     35        6          -0.000042234   -0.000007005   -0.000018143
     36        6           0.000057857   -0.000064404    0.000025514
     37        6           0.000883945    0.000240102    0.001535269
     38        6          -0.000455295   -0.000708775   -0.000443824
     39        6           0.000140688    0.000008886    0.000036447
     40        6          -0.000319166    0.000144866   -0.000631806
     41        6           0.000102878    0.000799048    0.000327475
     42        6           0.000031290   -0.000135156   -0.000208194
     43        1          -0.000367278    0.000254366   -0.000306875
     44        1           0.000116415   -0.000075825   -0.000220719
     45        1          -0.000235529   -0.000238860    0.000604920
     46        1          -0.000206412   -0.000215721    0.000116581
     47        1           0.000041184   -0.000291078   -0.000452903
     48        1          -0.000254693   -0.000258240   -0.000198661
     49        1           0.000063738   -0.000245025   -0.000080507
     50        1          -0.000495046   -0.000341212   -0.000071467
     51        1          -0.000166370   -0.000056299    0.000414956
     52        1          -0.000010241    0.000170936    0.000100920
     53        1           0.000258158    0.000166411   -0.000189032
     54        1           0.000218182   -0.000292944    0.000201731
     55        1           0.000093985   -0.000420190   -0.000188791
     56        1           0.000036703   -0.000105009   -0.000100238
     57        1          -0.000093983    0.000077398   -0.000059669
     58        1          -0.000091720   -0.000082822    0.000100242
     59        1          -0.000038134    0.000084098   -0.000052092
     60        1          -0.000239229   -0.000101384   -0.000105939
     61        1          -0.000022003   -0.000032899   -0.000017089
     62        1          -0.000149071    0.000090582    0.000147613
     63        1          -0.000990368    0.000603474   -0.000452433
     64        1           0.000226994   -0.000012676    0.000027757
     65        1          -0.000048223    0.000027190   -0.000023973
     66        1          -0.000031865    0.000042899   -0.000035434
     67        1          -0.000063442    0.000036097   -0.000081160
     68        1           0.000133970   -0.000111721   -0.000042106
     69        1           0.000103362   -0.000047782   -0.000082148
     70        1          -0.000002418    0.000014385    0.000008142
     71        1          -0.000006448    0.000033068   -0.000007422
     72        1          -0.000518391   -0.000175429   -0.000370726
     73        1          -0.000117534    0.000143261   -0.000068489
     74        1           0.000018170   -0.000080910    0.000069867
     75        1          -0.000034885    0.000011765    0.000028261
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002350801 RMS     0.000543159

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002929843 RMS     0.000457057
 Search for a local minimum.
 Step number   8 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -2.43D-04 DEPred=-2.55D-04 R= 9.52D-01
 SS=  1.41D+00  RLast= 4.43D-01 DXNew= 2.3808D+00 1.3278D+00
 Trust test= 9.52D-01 RLast= 4.43D-01 DXMaxT set to 1.42D+00
     Eigenvalues ---    0.00068   0.00250   0.00315   0.00350   0.00438
     Eigenvalues ---    0.00454   0.00480   0.00496   0.00597   0.00668
     Eigenvalues ---    0.00749   0.00777   0.00932   0.00942   0.01218
     Eigenvalues ---    0.01296   0.01310   0.01470   0.01521   0.01556
     Eigenvalues ---    0.01607   0.01725   0.01738   0.01815   0.01918
     Eigenvalues ---    0.01953   0.02138   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02161   0.02164
     Eigenvalues ---    0.02168   0.02215   0.02232   0.02250   0.02275
     Eigenvalues ---    0.02295   0.02315   0.03426   0.03530   0.03618
     Eigenvalues ---    0.03680   0.03804   0.03977   0.04323   0.04558
     Eigenvalues ---    0.04852   0.04862   0.04896   0.04951   0.04990
     Eigenvalues ---    0.05373   0.05484   0.05564   0.05627   0.05658
     Eigenvalues ---    0.05704   0.05728   0.05838   0.06709   0.08086
     Eigenvalues ---    0.08162   0.08374   0.08503   0.08533   0.09181
     Eigenvalues ---    0.09311   0.09787   0.10055   0.10083   0.10262
     Eigenvalues ---    0.10385   0.12004   0.12023   0.12314   0.12329
     Eigenvalues ---    0.12657   0.13177   0.14957   0.15498   0.15953
     Eigenvalues ---    0.15982   0.15994   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16009
     Eigenvalues ---    0.16031   0.16055   0.16238   0.16965   0.18346
     Eigenvalues ---    0.18814   0.19146   0.20931   0.21679   0.21897
     Eigenvalues ---    0.21934   0.21999   0.22000   0.22014   0.22072
     Eigenvalues ---    0.22171   0.22345   0.22432   0.23357   0.23484
     Eigenvalues ---    0.23506   0.23542   0.24219   0.24625   0.24838
     Eigenvalues ---    0.24876   0.24978   0.24998   0.24999   0.25000
     Eigenvalues ---    0.25000   0.25069   0.25272   0.25417   0.25724
     Eigenvalues ---    0.27088   0.28372   0.28440   0.28825   0.29156
     Eigenvalues ---    0.29665   0.29860   0.30183   0.30254   0.30571
     Eigenvalues ---    0.31133   0.31747   0.32033   0.32340   0.33186
     Eigenvalues ---    0.33560   0.33839   0.33874   0.33902   0.33984
     Eigenvalues ---    0.34013   0.34088   0.34128   0.34151   0.34179
     Eigenvalues ---    0.34245   0.34260   0.34266   0.34271   0.34283
     Eigenvalues ---    0.34332   0.34356   0.34518   0.34738   0.35162
     Eigenvalues ---    0.35173   0.35192   0.35227   0.35242   0.35251
     Eigenvalues ---    0.35265   0.35272   0.35282   0.35350   0.35586
     Eigenvalues ---    0.35729   0.37058   0.38215   0.38758   0.42116
     Eigenvalues ---    0.42282   0.42353   0.42730   0.43584   0.43989
     Eigenvalues ---    0.45504   0.45879   0.46468   0.46477   0.46483
     Eigenvalues ---    0.46486   0.46515   0.46876   0.47077   0.47408
     Eigenvalues ---    0.48797   0.49984   0.51454   0.51506   0.51864
     Eigenvalues ---    0.52369   0.52942   0.53908   0.54558   0.65592
     Eigenvalues ---    0.70904   0.85168   0.95308   0.956181000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-1.35341179D-04.
 DIIS coeffs:      0.95612      0.13451      0.18998     -0.43084      0.15023
 Iteration  1 RMS(Cart)=  0.23729441 RMS(Int)=  0.00413121
 Iteration  2 RMS(Cart)=  0.01450303 RMS(Int)=  0.00002575
 Iteration  3 RMS(Cart)=  0.00005834 RMS(Int)=  0.00002218
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002218
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64384   0.00253  -0.00080   0.00253   0.00173   2.64557
    R2        2.65031   0.00185  -0.00078   0.00066  -0.00012   2.65019
    R3        3.03912   0.00010   0.00021   0.00011   0.00031   3.03943
    R4        3.31404  -0.00103   0.00076   0.00157   0.00233   3.31637
    R5        2.59509  -0.00026  -0.00055   0.00111   0.00056   2.59564
    R6        2.59512  -0.00003  -0.00034   0.00077   0.00044   2.59556
    R7        2.59693   0.00004  -0.00040   0.00111   0.00071   2.59764
    R8        2.72341   0.00035   0.00125  -0.00194  -0.00070   2.72271
    R9        2.60404  -0.00051   0.00038  -0.00242  -0.00205   2.60200
   R10        2.58944   0.00052   0.00023  -0.00008   0.00014   2.58958
   R11        1.83216   0.00000  -0.00002  -0.00029  -0.00031   1.83185
   R12        2.33197  -0.00107   0.00051  -0.00019   0.00031   2.33228
   R13        2.66571   0.00064   0.00194  -0.00317  -0.00123   2.66448
   R14        1.89048  -0.00059  -0.00018   0.00043   0.00024   1.89072
   R15        2.56236  -0.00068  -0.00012  -0.00147  -0.00159   2.56077
   R16        2.53110  -0.00075  -0.00003  -0.00076  -0.00078   2.53032
   R17        2.89080   0.00070   0.00095  -0.00149  -0.00055   2.89024
   R18        2.89818   0.00276   0.00366  -0.00238   0.00128   2.89946
   R19        2.89547   0.00183   0.00141  -0.00031   0.00110   2.89657
   R20        2.82028   0.00017   0.00117  -0.00197  -0.00081   2.81948
   R21        2.12365   0.00053   0.00017   0.00123   0.00140   2.12505
   R22        2.12039   0.00021   0.00025   0.00099   0.00125   2.12164
   R23        2.86051   0.00179   0.00198  -0.00136   0.00062   2.86113
   R24        2.12115   0.00067   0.00005   0.00165   0.00170   2.12285
   R25        2.12206  -0.00024   0.00092  -0.00198  -0.00106   2.12100
   R26        2.86017   0.00015   0.00021  -0.00074  -0.00054   2.85964
   R27        2.11775   0.00052  -0.00012   0.00094   0.00082   2.11857
   R28        2.12116   0.00011   0.00055   0.00068   0.00123   2.12239
   R29        2.56182   0.00129   0.00052  -0.00182  -0.00130   2.56052
   R30        2.83159   0.00024   0.00162  -0.00380  -0.00218   2.82941
   R31        2.77980   0.00077   0.00027   0.00095   0.00122   2.78102
   R32        2.81638  -0.00005   0.00091  -0.00203  -0.00112   2.81526
   R33        2.12169   0.00006   0.00049  -0.00021   0.00029   2.12198
   R34        2.12169   0.00060   0.00007   0.00121   0.00128   2.12296
   R35        2.87853  -0.00007   0.00004  -0.00299  -0.00295   2.87558
   R36        2.84335  -0.00187  -0.00152  -0.00034  -0.00186   2.84149
   R37        2.14730   0.00035  -0.00006   0.00261   0.00255   2.14985
   R38        2.84968  -0.00016   0.00018   0.00002   0.00020   2.84988
   R39        2.12183   0.00018   0.00021   0.00011   0.00032   2.12215
   R40        2.11832   0.00033   0.00008   0.00041   0.00049   2.11881
   R41        2.85028  -0.00004   0.00131  -0.00262  -0.00131   2.84897
   R42        2.12235   0.00007   0.00035   0.00054   0.00089   2.12323
   R43        2.11891   0.00037   0.00007   0.00060   0.00067   2.11958
   R44        2.63682  -0.00047  -0.00133   0.00289   0.00157   2.63839
   R45        2.65088  -0.00057  -0.00074  -0.00084  -0.00158   2.64930
   R46        2.64412   0.00013  -0.00017   0.00020   0.00003   2.64415
   R47        2.64477   0.00028  -0.00023   0.00085   0.00063   2.64540
   R48        2.11015   0.00015   0.00027  -0.00014   0.00013   2.11028
   R49        2.11000   0.00013   0.00029  -0.00005   0.00025   2.11025
   R50        2.11023   0.00016   0.00023   0.00000   0.00023   2.11046
   R51        2.10947   0.00027   0.00022   0.00000   0.00022   2.10970
   R52        2.11058  -0.00002   0.00056  -0.00058  -0.00002   2.11056
   R53        2.11028   0.00022   0.00030  -0.00018   0.00012   2.11039
   R54        2.66611   0.00293  -0.00005   0.00331   0.00326   2.66938
   R55        2.08622   0.00044  -0.00003   0.00145   0.00142   2.08765
   R56        2.62804  -0.00035  -0.00046   0.00164   0.00117   2.62921
   R57        2.08314  -0.00021   0.00032   0.00050   0.00083   2.08397
   R58        2.63427   0.00004  -0.00022   0.00066   0.00044   2.63471
   R59        2.07827   0.00001   0.00010  -0.00012  -0.00003   2.07824
   R60        2.63395   0.00003  -0.00022   0.00059   0.00036   2.63432
   R61        2.07903   0.00003   0.00012   0.00023   0.00035   2.07937
   R62        2.66569   0.00018   0.00111  -0.00143  -0.00032   2.66537
   R63        2.63031  -0.00003  -0.00045  -0.00014  -0.00060   2.62972
   R64        2.08028  -0.00007   0.00012   0.00018   0.00030   2.08058
   R65        2.07937   0.00012   0.00005   0.00040   0.00046   2.07982
   R66        2.63562   0.00003  -0.00033   0.00070   0.00037   2.63599
   R67        2.07852   0.00011   0.00011   0.00051   0.00062   2.07914
   R68        2.63585   0.00009  -0.00033   0.00081   0.00048   2.63633
   R69        2.07865   0.00000   0.00013   0.00024   0.00037   2.07902
   R70        2.07820  -0.00003   0.00015   0.00027   0.00042   2.07862
   R71        2.65118   0.00072  -0.00083   0.00243   0.00160   2.65277
   R72        2.64712  -0.00040  -0.00028   0.00003  -0.00025   2.64687
   R73        2.08501   0.00018  -0.00010   0.00050   0.00040   2.08541
   R74        2.63147  -0.00051  -0.00067   0.00131   0.00064   2.63211
   R75        2.08234  -0.00005   0.00014   0.00012   0.00026   2.08260
   R76        2.67147   0.00037  -0.00110   0.00224   0.00114   2.67261
   R77        2.87624  -0.00035  -0.00206   0.00393   0.00187   2.87811
   R78        2.09121   0.00000   0.00035  -0.00019   0.00016   2.09138
    A1        2.03684  -0.00036  -0.00006   0.00349   0.00338   2.04022
    A2        1.90678  -0.00014   0.00104  -0.00310  -0.00206   1.90472
    A3        1.87500   0.00048  -0.00222  -0.00851  -0.01075   1.86425
    A4        1.97399   0.00119   0.00151   0.00358   0.00507   1.97907
    A5        1.84132   0.00041  -0.00134   0.00342   0.00204   1.84336
    A6        1.81202  -0.00177   0.00090   0.00024   0.00113   1.81315
    A7        2.07169   0.00019   0.00111   0.00161   0.00256   2.07425
    A8        1.88922   0.00001   0.00066  -0.00027   0.00038   1.88961
    A9        2.24545   0.00127   0.00239   0.00111   0.00337   2.24881
   A10        2.07187  -0.00047  -0.00292  -0.00419  -0.00724   2.06463
   A11        1.95672  -0.00080  -0.00122  -0.00069  -0.00205   1.95467
   A12        2.06304  -0.00030   0.00065  -0.00159  -0.00095   2.06209
   A13        1.94437  -0.00009  -0.00062   0.00502   0.00436   1.94873
   A14        1.86915  -0.00006   0.00091  -0.00092   0.00001   1.86916
   A15        1.83930  -0.00008  -0.00081  -0.00287  -0.00365   1.83565
   A16        1.93892   0.00028  -0.00094   0.00110   0.00016   1.93908
   A17        1.93384  -0.00031   0.00014  -0.00079  -0.00061   1.93323
   A18        1.93499   0.00024   0.00134  -0.00170  -0.00038   1.93461
   A19        1.95257   0.00004   0.00070   0.00589   0.00646   1.95903
   A20        1.91546  -0.00003   0.00046  -0.00132  -0.00084   1.91462
   A21        1.89699   0.00004  -0.00032  -0.00039  -0.00065   1.89634
   A22        1.88824  -0.00002   0.00005  -0.00322  -0.00314   1.88510
   A23        1.92936  -0.00002  -0.00047  -0.00089  -0.00131   1.92805
   A24        1.87987  -0.00001  -0.00046  -0.00030  -0.00079   1.87907
   A25        1.98824   0.00091   0.00220  -0.00205   0.00015   1.98839
   A26        1.88258  -0.00004  -0.00027   0.00148   0.00121   1.88379
   A27        1.89336  -0.00030   0.00013   0.00018   0.00032   1.89367
   A28        1.90736  -0.00043  -0.00063  -0.00181  -0.00244   1.90492
   A29        1.91483  -0.00024  -0.00071   0.00153   0.00083   1.91566
   A30        1.87392   0.00007  -0.00090   0.00083  -0.00008   1.87384
   A31        1.98796  -0.00013   0.00066   0.00081   0.00147   1.98943
   A32        1.88339   0.00008   0.00047  -0.00238  -0.00190   1.88149
   A33        1.88330   0.00030  -0.00040  -0.00003  -0.00042   1.88288
   A34        1.91899  -0.00007  -0.00062  -0.00034  -0.00096   1.91804
   A35        1.89863  -0.00009  -0.00064   0.00129   0.00065   1.89928
   A36        1.88901  -0.00009   0.00053   0.00064   0.00118   1.89019
   A37        2.05622   0.00049  -0.00120   0.00076  -0.00040   2.05583
   A38        2.10370  -0.00040   0.00083  -0.00264  -0.00177   2.10193
   A39        2.12300  -0.00009   0.00032   0.00181   0.00202   2.12502
   A40        2.20813  -0.00033   0.00161   0.00216   0.00382   2.21195
   A41        2.05882  -0.00037  -0.00017  -0.00159  -0.00183   2.05699
   A42        2.01620   0.00070  -0.00148  -0.00062  -0.00204   2.01416
   A43        1.93519   0.00064  -0.00014   0.00230   0.00216   1.93735
   A44        1.91961   0.00015   0.00018   0.00153   0.00171   1.92132
   A45        1.91774  -0.00027   0.00138  -0.00419  -0.00281   1.91493
   A46        1.91259  -0.00046  -0.00014   0.00104   0.00089   1.91349
   A47        1.90563  -0.00014  -0.00113  -0.00012  -0.00124   1.90439
   A48        1.87194   0.00006  -0.00016  -0.00067  -0.00083   1.87111
   A49        1.96753  -0.00014   0.00303   0.00139   0.00442   1.97195
   A50        1.92329   0.00123  -0.00067   0.00420   0.00355   1.92684
   A51        1.87009  -0.00017   0.00014   0.00005   0.00020   1.87029
   A52        1.98608  -0.00136  -0.00153  -0.00860  -0.01013   1.97595
   A53        1.85466   0.00058  -0.00108   0.00249   0.00140   1.85606
   A54        1.85337  -0.00011   0.00000   0.00084   0.00082   1.85419
   A55        1.93594   0.00020  -0.00059   0.00079   0.00020   1.93614
   A56        1.90622  -0.00002   0.00002  -0.00002   0.00000   1.90622
   A57        1.92413  -0.00019   0.00050  -0.00205  -0.00156   1.92258
   A58        1.91669  -0.00006  -0.00016   0.00049   0.00032   1.91702
   A59        1.90911   0.00004  -0.00034  -0.00038  -0.00072   1.90839
   A60        1.87062   0.00001   0.00061   0.00119   0.00180   1.87242
   A61        1.94830  -0.00095   0.00045  -0.00597  -0.00546   1.94284
   A62        2.11570   0.00025   0.00019   0.00434   0.00444   2.12014
   A63        2.21795   0.00073  -0.00079   0.00209   0.00136   2.21931
   A64        1.94961   0.00044  -0.00067   0.00134   0.00067   1.95028
   A65        1.89423  -0.00032  -0.00012  -0.00478  -0.00490   1.88933
   A66        1.92662  -0.00033   0.00145   0.00103   0.00248   1.92910
   A67        1.90091   0.00009   0.00028   0.00534   0.00562   1.90652
   A68        1.91532   0.00002   0.00025  -0.00163  -0.00138   1.91394
   A69        1.87534   0.00009  -0.00125  -0.00136  -0.00260   1.87274
   A70        2.13844  -0.00080  -0.00175  -0.00140  -0.00313   2.13531
   A71        2.05481   0.00024   0.00059   0.00005   0.00065   2.05547
   A72        2.08945   0.00056   0.00106   0.00136   0.00244   2.09189
   A73        2.10207   0.00002   0.00003   0.00061   0.00064   2.10271
   A74        2.09749   0.00012  -0.00006  -0.00048  -0.00054   2.09695
   A75        2.08360  -0.00013   0.00002  -0.00015  -0.00013   2.08348
   A76        1.93450   0.00000  -0.00018  -0.00027  -0.00045   1.93405
   A77        1.92197   0.00001  -0.00018   0.00003  -0.00016   1.92182
   A78        1.93165   0.00003  -0.00026   0.00027   0.00001   1.93166
   A79        1.89264  -0.00001   0.00023  -0.00011   0.00012   1.89276
   A80        1.89042  -0.00002   0.00022   0.00019   0.00041   1.89083
   A81        1.89151  -0.00002   0.00020  -0.00011   0.00009   1.89159
   A82        1.93195   0.00008  -0.00013  -0.00105  -0.00118   1.93077
   A83        1.91946   0.00000   0.00000   0.00031   0.00031   1.91977
   A84        1.93471   0.00004   0.00014  -0.00100  -0.00086   1.93385
   A85        1.89409  -0.00004   0.00005   0.00050   0.00055   1.89464
   A86        1.88962  -0.00008   0.00016   0.00090   0.00106   1.89068
   A87        1.89295   0.00000  -0.00023   0.00041   0.00018   1.89313
   A88        2.09920  -0.00039  -0.00004  -0.00111  -0.00115   2.09805
   A89        2.09216  -0.00101  -0.00169  -0.00451  -0.00622   2.08594
   A90        2.09180   0.00140   0.00173   0.00569   0.00740   2.09919
   A91        2.09848   0.00005  -0.00041  -0.00182  -0.00223   2.09625
   A92        2.08268   0.00007   0.00011   0.00050   0.00061   2.08329
   A93        2.10199  -0.00012   0.00028   0.00134   0.00162   2.10361
   A94        2.09906   0.00010  -0.00005   0.00038   0.00034   2.09940
   A95        2.09196  -0.00011   0.00019  -0.00040  -0.00022   2.09175
   A96        2.09216   0.00001  -0.00014   0.00002  -0.00012   2.09204
   A97        2.09892   0.00001  -0.00005  -0.00001  -0.00005   2.09886
   A98        2.09066  -0.00006   0.00013  -0.00031  -0.00018   2.09048
   A99        2.09361   0.00005  -0.00008   0.00032   0.00023   2.09384
   A100       2.11151   0.00263   0.00138   0.00364   0.00502   2.11653
   A101       2.08869  -0.00187  -0.00046  -0.00328  -0.00375   2.08494
   A102       2.08259  -0.00076  -0.00098  -0.00055  -0.00152   2.08107
   A103       2.10460   0.00030  -0.00021   0.00142   0.00120   2.10579
   A104       2.09382  -0.00024   0.00017  -0.00135  -0.00118   2.09264
   A105       2.08476  -0.00007   0.00004  -0.00008  -0.00004   2.08473
   A106       2.09201   0.00024   0.00056   0.00068   0.00123   2.09324
   A107       2.10578  -0.00020   0.00017  -0.00168  -0.00152   2.10425
   A108       2.08534  -0.00003  -0.00074   0.00107   0.00032   2.08566
   A109       2.09647  -0.00001   0.00000  -0.00024  -0.00024   2.09623
   A110       2.09206  -0.00002   0.00003   0.00008   0.00010   2.09217
   A111       2.09465   0.00003  -0.00003   0.00016   0.00013   2.09478
   A112       2.09656   0.00003   0.00001   0.00002   0.00003   2.09659
   A113       2.09198  -0.00002   0.00002  -0.00013  -0.00011   2.09186
   A114       2.09465  -0.00001  -0.00003   0.00012   0.00008   2.09473
   A115       2.09176   0.00001   0.00006   0.00000   0.00005   2.09181
   A116       2.09566  -0.00001  -0.00003  -0.00013  -0.00016   2.09549
   A117       2.09577   0.00001  -0.00002   0.00013   0.00011   2.09587
   A118       2.04959  -0.00038   0.00039   0.00054   0.00093   2.05052
   A119       2.09507   0.00011  -0.00011  -0.00181  -0.00193   2.09314
   A120       2.13772   0.00028  -0.00028   0.00118   0.00089   2.13861
   A121       2.07986  -0.00007  -0.00019   0.00045   0.00025   2.08012
   A122       2.09623   0.00000   0.00018  -0.00020  -0.00003   2.09620
   A123       2.10708   0.00007   0.00002  -0.00024  -0.00022   2.10686
   A124       2.06627  -0.00031   0.00015  -0.00133  -0.00118   2.06510
   A125       2.10769   0.00025  -0.00001   0.00130   0.00129   2.10898
   A126       2.10922   0.00006  -0.00014   0.00003  -0.00011   2.10911
   A127       2.07572   0.00023   0.00052  -0.00032   0.00020   2.07592
   A128       2.12343   0.00000  -0.00056  -0.00006  -0.00062   2.12281
   A129       2.08403  -0.00023   0.00004   0.00038   0.00042   2.08446
   A130       2.14375   0.00017  -0.00084   0.00161   0.00077   2.14452
   A131       2.03487  -0.00011   0.00046  -0.00212  -0.00166   2.03321
   A132       2.10456  -0.00006   0.00038   0.00051   0.00089   2.10545
   A133       1.82243   0.00014   0.00043  -0.00087  -0.00043   1.82200
   A134       1.82018   0.00021   0.00036  -0.00057  -0.00021   1.81997
   A135       2.00255  -0.00011  -0.00087   0.00210   0.00123   2.00378
   A136       1.81850   0.00026   0.00050  -0.00097  -0.00047   1.81803
   A137       1.99140  -0.00015  -0.00009   0.00016   0.00007   1.99147
   A138       1.98806  -0.00027  -0.00015  -0.00020  -0.00035   1.98771
    D1        2.92724   0.00019   0.00278  -0.03722  -0.03447   2.89277
    D2       -0.37172   0.00007  -0.00962  -0.06951  -0.07909  -0.45082
    D3        0.62704  -0.00019   0.00072  -0.04234  -0.04165   0.58539
    D4       -2.67193  -0.00031  -0.01168  -0.07463  -0.08627  -2.75820
    D5       -1.35979  -0.00020   0.00113  -0.04815  -0.04706  -1.40685
    D6        1.62443  -0.00033  -0.01127  -0.08044  -0.09168   1.53275
    D7        1.17915  -0.00032   0.01545   0.02763   0.04305   1.22221
    D8       -1.92041  -0.00046   0.01579   0.03003   0.04580  -1.87461
    D9       -2.91964  -0.00025   0.01322   0.02899   0.04224  -2.87740
   D10        0.26399  -0.00039   0.01357   0.03139   0.04498   0.30897
   D11       -0.83958   0.00046   0.01475   0.03462   0.04937  -0.79020
   D12        2.34405   0.00032   0.01509   0.03702   0.05212   2.39616
   D13       -0.72754  -0.00001   0.00145   0.01709   0.01857  -0.70897
   D14        1.39589   0.00025   0.00051   0.02088   0.02141   1.41730
   D15       -2.82593   0.00046   0.00209   0.01706   0.01917  -2.80676
   D16       -2.93122   0.00053  -0.00110   0.01368   0.01252  -2.91870
   D17        0.26023  -0.00014   0.00080   0.00432   0.00512   0.26536
   D18        0.04132   0.00009  -0.00120   0.00504   0.00386   0.04518
   D19       -3.07611   0.00009   0.00133   0.00866   0.00997  -3.06614
   D20       -0.62671  -0.00031  -0.00154   0.01500   0.01341  -0.61331
   D21        2.54491  -0.00022  -0.00021   0.02245   0.02220   2.56711
   D22        2.66380  -0.00020   0.01031   0.04583   0.05618   2.71997
   D23       -0.44776  -0.00011   0.01164   0.05328   0.06497  -0.38279
   D24       -3.09891  -0.00002  -0.00117   0.00909   0.00792  -3.09099
   D25       -0.00045   0.00012  -0.00153   0.00656   0.00503   0.00458
   D26       -0.00002  -0.00006   0.00050  -0.00256  -0.00206  -0.00208
   D27        3.13793  -0.00001   0.00042  -0.00184  -0.00142   3.13651
   D28        0.81181   0.00010  -0.00201  -0.02079  -0.02280   0.78901
   D29       -1.28432   0.00012  -0.00282  -0.01966  -0.02247  -1.30679
   D30        2.94714   0.00013  -0.00234  -0.01832  -0.02066   2.92648
   D31       -1.27059   0.00004  -0.00212  -0.02369  -0.02581  -1.29640
   D32        2.91647   0.00006  -0.00293  -0.02256  -0.02548   2.89098
   D33        0.86473   0.00007  -0.00244  -0.02122  -0.02368   0.84106
   D34        2.85354  -0.00025  -0.00328  -0.02171  -0.02500   2.82854
   D35        0.75741  -0.00023  -0.00409  -0.02059  -0.02467   0.73274
   D36       -1.29432  -0.00022  -0.00361  -0.01924  -0.02286  -1.31718
   D37        2.87358  -0.00007  -0.00891  -0.03547  -0.04435   2.82923
   D38        0.75300  -0.00008  -0.00935  -0.03290  -0.04222   0.71078
   D39       -1.27162   0.00002  -0.00821  -0.03475  -0.04294  -1.31455
   D40       -1.28275  -0.00005  -0.00963  -0.02923  -0.03889  -1.32164
   D41        2.87985  -0.00006  -0.01007  -0.02666  -0.03676   2.84309
   D42        0.85524   0.00004  -0.00894  -0.02851  -0.03748   0.81776
   D43        0.87565  -0.00007  -0.00915  -0.03068  -0.03984   0.83581
   D44       -1.24494  -0.00008  -0.00959  -0.02811  -0.03770  -1.28264
   D45        3.01364   0.00002  -0.00845  -0.02996  -0.03842   2.97522
   D46        0.83460  -0.00007   0.00373   0.01464   0.01836   0.85295
   D47        2.97043  -0.00019   0.00372   0.01302   0.01672   2.98715
   D48       -1.27523  -0.00009   0.00439   0.01251   0.01688  -1.25835
   D49       -1.27071   0.00025   0.00487   0.01078   0.01566  -1.25505
   D50        0.86512   0.00013   0.00486   0.00915   0.01403   0.87915
   D51        2.90264   0.00023   0.00553   0.00864   0.01419   2.91683
   D52        2.85117  -0.00007   0.00502   0.01115   0.01617   2.86733
   D53       -1.29619  -0.00018   0.00501   0.00952   0.01453  -1.28166
   D54        0.74134  -0.00009   0.00568   0.00901   0.01469   0.75603
   D55        2.68781  -0.00006   0.00231   0.00899   0.01132   2.69913
   D56       -0.47823  -0.00006  -0.00024   0.00527   0.00507  -0.47316
   D57       -1.48339  -0.00009   0.00335   0.00888   0.01220  -1.47119
   D58        1.63375  -0.00009   0.00080   0.00515   0.00596   1.63970
   D59        0.57109  -0.00013   0.00255   0.00609   0.00865   0.57974
   D60       -2.59495  -0.00013   0.00000   0.00237   0.00240  -2.59256
   D61        3.13163  -0.00019  -0.00303  -0.05443  -0.05746   3.07417
   D62        1.01346  -0.00014  -0.00288  -0.05827  -0.06116   0.95231
   D63       -1.04336  -0.00013  -0.00362  -0.05584  -0.05947  -1.10283
   D64       -1.04477   0.00005  -0.00235  -0.05521  -0.05756  -1.10234
   D65        3.12024   0.00010  -0.00221  -0.05906  -0.06126   3.05898
   D66        1.06342   0.00011  -0.00294  -0.05663  -0.05957   1.00385
   D67        1.00547  -0.00026  -0.00423  -0.05438  -0.05860   0.94687
   D68       -1.11270  -0.00021  -0.00408  -0.05822  -0.06230  -1.17500
   D69        3.11366  -0.00020  -0.00482  -0.05580  -0.06061   3.05305
   D70       -3.11439  -0.00007   0.00376   0.02442   0.02817  -3.08621
   D71       -0.99949  -0.00003   0.00319   0.02552   0.02871  -0.97078
   D72        1.05150  -0.00013   0.00424   0.02575   0.02999   1.08149
   D73        1.05265  -0.00003   0.00314   0.02718   0.03033   1.08298
   D74       -3.11564   0.00001   0.00258   0.02828   0.03086  -3.08477
   D75       -1.06465  -0.00009   0.00363   0.02852   0.03215  -1.03251
   D76       -1.01313   0.00017   0.00324   0.02583   0.02907  -0.98407
   D77        1.10177   0.00021   0.00267   0.02693   0.02960   1.13137
   D78       -3.13044   0.00011   0.00372   0.02717   0.03088  -3.09955
   D79       -0.00774   0.00009  -0.00089   0.01695   0.01604   0.00831
   D80        3.12406  -0.00003  -0.00074   0.01136   0.01062   3.13468
   D81       -3.12422   0.00008   0.00171   0.02073   0.02243  -3.10179
   D82        0.00757  -0.00005   0.00187   0.01513   0.01701   0.02458
   D83        0.88603  -0.00068  -0.00771  -0.05302  -0.06072   0.82531
   D84       -1.35377   0.00026  -0.00752  -0.04600  -0.05352  -1.40729
   D85        2.92029  -0.00015  -0.00726  -0.04918  -0.05643   2.86387
   D86       -2.24598  -0.00055  -0.00787  -0.04754  -0.05541  -2.30139
   D87        1.79741   0.00038  -0.00768  -0.04052  -0.04822   1.74920
   D88       -0.21171  -0.00002  -0.00742  -0.04370  -0.05112  -0.26283
   D89        0.13038   0.00021  -0.00229  -0.02124  -0.02355   0.10683
   D90       -2.95311  -0.00052  -0.00006  -0.03192  -0.03201  -2.98511
   D91       -3.01993   0.00009  -0.00210  -0.02621  -0.02833  -3.04826
   D92        0.17976  -0.00064   0.00012  -0.03688  -0.03679   0.14297
   D93       -1.62651  -0.00021  -0.00143  -0.03105  -0.03247  -1.65898
   D94        1.52290  -0.00018  -0.00143  -0.02822  -0.02965   1.49325
   D95        0.49579   0.00009  -0.00138  -0.02693  -0.02832   0.46747
   D96       -2.63799   0.00012  -0.00139  -0.02411  -0.02549  -2.66348
   D97        2.54134  -0.00018  -0.00231  -0.02722  -0.02953   2.51181
   D98       -0.59244  -0.00015  -0.00231  -0.02439  -0.02670  -0.61915
   D99        1.15474  -0.00006   0.00276   0.06846   0.07122   1.22596
   D100      -3.03245   0.00012   0.00261   0.07278   0.07540  -2.95705
   D101      -0.98145  -0.00016   0.00188   0.06889   0.07077  -0.91068
   D102      -2.92185   0.00036   0.00315   0.06818   0.07131  -2.85054
   D103      -0.82586   0.00054   0.00300   0.07250   0.07549  -0.75037
   D104       1.22514   0.00027   0.00227   0.06861   0.07086   1.29600
   D105      -0.88868  -0.00014   0.00159   0.06609   0.06770  -0.82099
   D106       1.20731   0.00004   0.00144   0.07042   0.07187   1.27918
   D107      -3.02487  -0.00023   0.00071   0.06653   0.06724  -2.95763
   D108       1.99294  -0.00032  -0.01174  -0.13002  -0.14176   1.85118
   D109      -1.18207  -0.00041  -0.01342  -0.12953  -0.14296  -1.32503
   D110      -0.23666  -0.00006  -0.01406  -0.12850  -0.14256  -0.37923
   D111       2.87151  -0.00015  -0.01574  -0.12802  -0.14376   2.72775
   D112      -2.27059   0.00003  -0.01191  -0.12740  -0.13930  -2.40989
   D113       0.83759  -0.00006  -0.01359  -0.12691  -0.14050   0.69709
   D114      -1.04990   0.00006   0.00000   0.00492   0.00492  -1.04498
   D115       3.13900   0.00006  -0.00006   0.00521   0.00515  -3.13903
   D116       1.04795   0.00006  -0.00002   0.00516   0.00514   1.05310
   D117       3.12457  -0.00001   0.00046   0.00411   0.00457   3.12914
   D118       1.03028  -0.00001   0.00040   0.00441   0.00481   1.03509
   D119      -1.06077  -0.00002   0.00044   0.00435   0.00479  -1.05597
   D120       1.07621  -0.00002   0.00001   0.00261   0.00262   1.07883
   D121      -1.01807  -0.00002  -0.00005   0.00290   0.00286  -1.01521
   D122      -3.10912  -0.00002  -0.00001   0.00285   0.00284  -3.10627
   D123      -1.04720   0.00003   0.00558   0.03480   0.04038  -1.00682
   D124      -3.14003   0.00003   0.00560   0.03465   0.04025  -3.09979
   D125       1.04998   0.00001   0.00579   0.03457   0.04037   1.09035
   D126      -3.13927   0.00009   0.00596   0.03641   0.04237  -3.09690
   D127       1.05109   0.00009   0.00598   0.03625   0.04223   1.09332
   D128      -1.04209   0.00007   0.00617   0.03618   0.04235  -0.99973
   D129       1.09545  -0.00008   0.00715   0.03587   0.04303   1.13847
   D130      -0.99738  -0.00008   0.00717   0.03572   0.04289  -0.95449
   D131      -3.09056  -0.00010   0.00736   0.03565   0.04301  -3.04754
   D132       3.10063  -0.00012  -0.00068  -0.00034  -0.00101   3.09962
   D133      -0.04891   0.00002   0.00040   0.00954   0.00990  -0.03901
   D134      -0.00690  -0.00002   0.00104  -0.00080   0.00025  -0.00666
   D135       3.12674   0.00012   0.00212   0.00907   0.01116   3.13790
   D136      -3.10951   0.00013   0.00150  -0.00401  -0.00253  -3.11204
   D137       0.02296   0.00009  -0.00049  -0.00162  -0.00212   0.02084
   D138      -0.00036   0.00001  -0.00020  -0.00359  -0.00381  -0.00417
   D139       3.13211  -0.00002  -0.00219  -0.00121  -0.00340   3.12872
   D140      -3.13201   0.00005  -0.00002   0.00350   0.00348  -3.12853
   D141       0.00937   0.00001   0.00005   0.00082   0.00087   0.01024
   D142       0.00183   0.00002  -0.00002   0.00069   0.00068   0.00251
   D143      -3.13997  -0.00002   0.00005  -0.00199  -0.00194   3.14128
   D144       3.13307  -0.00003   0.00002  -0.00232  -0.00230   3.13077
   D145      -0.00907  -0.00003   0.00008  -0.00266  -0.00258  -0.01165
   D146      -0.00080   0.00000   0.00002   0.00048   0.00049  -0.00030
   D147       3.14025   0.00000   0.00007   0.00013   0.00021   3.14046
   D148      -3.10090   0.00010   0.00053   0.00920   0.00978  -3.09111
   D149       0.01077  -0.00001  -0.00076   0.00173   0.00097   0.01174
   D150       0.04864  -0.00003  -0.00052  -0.00062  -0.00115   0.04749
   D151      -3.12288  -0.00014  -0.00181  -0.00810  -0.00996  -3.13284
   D152       0.00370   0.00003  -0.00092   0.00711   0.00619   0.00989
   D153       3.14129   0.00001  -0.00087   0.00377   0.00290  -3.13899
   D154      -3.12867   0.00007   0.00108   0.00471   0.00578  -3.12289
   D155       0.00892   0.00005   0.00114   0.00136   0.00249   0.01141
   D156      -0.00134  -0.00002   0.00002  -0.00122  -0.00120  -0.00254
   D157       3.13822  -0.00006   0.00001  -0.00309  -0.00308   3.13514
   D158       3.14046   0.00001  -0.00005   0.00146   0.00141  -3.14131
   D159      -0.00316  -0.00002  -0.00005  -0.00041  -0.00047  -0.00362
   D160      -0.00074  -0.00002  -0.00002  -0.00112  -0.00114  -0.00188
   D161      -3.14118  -0.00001   0.00021  -0.00077  -0.00057   3.14144
   D162       3.14140  -0.00001  -0.00008  -0.00078  -0.00085   3.14054
   D163       0.00095  -0.00001   0.00015  -0.00043  -0.00028   0.00067
   D164       3.10464   0.00002  -0.00164  -0.00555  -0.00716   3.09747
   D165      -0.02483  -0.00007   0.00025  -0.01095  -0.01067  -0.03549
   D166      -0.00743   0.00005  -0.00036   0.00171   0.00134  -0.00609
   D167      -3.13689  -0.00004   0.00153  -0.00369  -0.00217  -3.13905
   D168       0.00025  -0.00006   0.00120  -0.00614  -0.00493  -0.00468
   D169       3.12986   0.00003  -0.00067  -0.00082  -0.00148   3.12838
   D170      -3.13736  -0.00003   0.00115  -0.00281  -0.00166  -3.13902
   D171      -0.00775   0.00005  -0.00072   0.00251   0.00179  -0.00596
   D172      -0.00020   0.00001  -0.00002   0.00057   0.00055   0.00035
   D173       3.13978   0.00001  -0.00024   0.00035   0.00011   3.13989
   D174      -3.13977   0.00004  -0.00001   0.00245   0.00243  -3.13733
   D175       0.00021   0.00004  -0.00023   0.00223   0.00199   0.00221
   D176       0.00124   0.00001   0.00002   0.00059   0.00062   0.00186
   D177      -3.13874   0.00001   0.00024   0.00081   0.00106  -3.13768
   D178      -3.14150   0.00000  -0.00021   0.00025   0.00004  -3.14146
   D179       0.00170   0.00001   0.00001   0.00047   0.00048   0.00218
   D180       3.09722   0.00001   0.00130  -0.00952  -0.00822   3.08901
   D181      -0.04842   0.00003  -0.00092  -0.00677  -0.00768  -0.05610
   D182      -0.00015  -0.00012   0.00166  -0.00698  -0.00533  -0.00547
   D183       3.13740  -0.00010  -0.00056  -0.00422  -0.00479   3.13261
   D184       0.00119   0.00005  -0.00070   0.00320   0.00249   0.00368
   D185      -3.13700   0.00002  -0.00108   0.00363   0.00255  -3.13445
   D186      -3.13634   0.00004   0.00153   0.00043   0.00196  -3.13438
   D187       0.00867   0.00000   0.00115   0.00086   0.00201   0.01068
   D188      -0.00162   0.00001  -0.00026   0.00054   0.00028  -0.00134
   D189       3.13884  -0.00001  -0.00022  -0.00047  -0.00069   3.13815
   D190       3.13657   0.00004   0.00013   0.00010   0.00023   3.13679
   D191      -0.00617   0.00002   0.00017  -0.00091  -0.00074  -0.00691
   D192       0.00107   0.00000   0.00039  -0.00094  -0.00055   0.00052
   D193      -3.13673  -0.00005   0.00046  -0.00167  -0.00121  -3.13794
   D194      -3.13941   0.00002   0.00035   0.00005   0.00040  -3.13901
   D195       0.00597  -0.00003   0.00042  -0.00068  -0.00026   0.00571
   D196      -0.01594  -0.00001  -0.00048  -0.00485  -0.00533  -0.02127
   D197       2.08587  -0.00002  -0.00065  -0.00424  -0.00489   2.08098
   D198      -2.11205   0.00001  -0.00016  -0.00557  -0.00573  -2.11778
   D199       3.12451  -0.00003  -0.00044  -0.00587  -0.00631   3.11821
   D200      -1.05687  -0.00004  -0.00061  -0.00526  -0.00587  -1.06273
   D201       1.02840  -0.00001  -0.00012  -0.00659  -0.00671   1.02169
         Item               Value     Threshold  Converged?
 Maximum Force            0.002930     0.000450     NO 
 RMS     Force            0.000457     0.000300     NO 
 Maximum Displacement     1.218173     0.001800     NO 
 RMS     Displacement     0.244396     0.001200     NO 
 Predicted change in Energy=-2.655238D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.118811   -3.134359   -0.334955
      2          9           0       -4.746990    3.177845   -2.144981
      3          9           0       -6.394317    2.644558   -0.836168
      4          9           0       -4.537718    3.383520    0.004752
      5          8           0        4.584599    0.270174    0.340949
      6          8           0        1.476786   -1.396009   -1.932780
      7          8           0        4.718399   -1.496654    1.571825
      8          8           0       -4.285307   -3.907765   -0.367506
      9          8           0       -2.171495   -3.372427   -1.341283
     10          7           0       -2.499004   -3.177398    1.148598
     11          7           0       -4.281869   -0.879936    0.487352
     12          6           0        3.808855    1.141711   -0.504356
     13          6           0        3.148740    0.374789   -1.651222
     14          6           0        2.757332    1.815717    0.386810
     15          6           0        4.808012    2.171568   -1.043384
     16          6           0        2.513404   -0.894049   -1.190274
     17          6           0        2.958968   -1.558364   -0.096612
     18          6           0        2.143240    3.059045   -0.220932
     19          6           0        2.439045   -2.857738    0.435451
     20          6           0        6.072923    1.563675   -1.609428
     21          6           0        4.081097   -0.972557    0.654004
     22          6           0        2.272418   -3.917610   -0.643644
     23          6           0        1.190341   -2.631745    1.242070
     24          6           0        1.069032    3.606442    0.654201
     25          6           0        7.037147    2.637133   -2.047951
     26          6           0        3.603173   -4.408438   -1.154599
     27          6           0       -0.077683   -2.971558    0.766730
     28          6           0        1.332694   -2.097551    2.530413
     29          6           0       -0.269884    3.266654    0.431329
     30          6           0        1.391190    4.477699    1.701483
     31          6           0       -1.215785   -2.786266    1.582667
     32          6           0        0.212742   -1.901521    3.332314
     33          6           0       -1.056360   -2.241952    2.874055
     34          6           0       -1.273534    3.793538    1.243090
     35          6           0        0.386551    5.001424    2.513707
     36          6           0       -0.947012    4.661263    2.285298
     37          6           0       -3.612472   -1.462418   -0.536816
     38          6           0       -3.357814   -0.798204   -1.747019
     39          6           0       -3.814709    0.515213   -1.914482
     40          6           0       -4.504501    1.114012   -0.862974
     41          6           0       -4.716570    0.376041    0.324722
     42          6           0       -5.030608    2.539844   -0.962116
     43          1           0        3.920112    0.115415   -2.427284
     44          1           0        2.387125    1.041220   -2.137351
     45          1           0        3.250158    2.085949    1.359456
     46          1           0        1.952271    1.067880    0.615641
     47          1           0        4.287434    2.773413   -1.833099
     48          1           0        5.082941    2.859793   -0.199486
     49          1           0        1.721139    2.824572   -1.234719
     50          1           0        2.935913    3.842170   -0.363996
     51          1           0        3.218054   -3.259157    1.160891
     52          1           0        6.553468    0.915844   -0.828081
     53          1           0        5.827679    0.905276   -2.483223
     54          1           0        1.703427   -4.780959   -0.204008
     55          1           0        1.664640   -3.517665   -1.497290
     56          1           0        6.579806    3.283784   -2.835177
     57          1           0        7.963545    2.173938   -2.465377
     58          1           0        7.325335    3.284793   -1.184967
     59          1           0        1.349939   -0.822653   -2.704051
     60          1           0        4.207822   -3.559810   -1.555331
     61          1           0        3.447246   -5.151621   -1.973589
     62          1           0        4.185152   -4.899273   -0.337555
     63          1           0       -0.183743   -3.388813   -0.250664
     64          1           0        2.339319   -1.843420    2.902251
     65          1           0       -0.531801    2.583098   -0.389411
     66          1           0        2.442082    4.748514    1.883337
     67          1           0        0.328211   -1.479484    4.342632
     68          1           0       -1.927769   -2.090425    3.529034
     69          1           0       -2.324698    3.526549    1.057932
     70          1           0        0.647201    5.685459    3.335006
     71          1           0       -1.739535    5.077801    2.924294
     72          1           0       -3.116875   -3.352519    1.915816
     73          1           0       -2.801101   -1.308247   -2.551850
     74          1           0       -3.635801    1.059854   -2.855707
     75          1           0       -5.264060    0.823157    1.176277
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0871530      0.0567028      0.0413587
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2823.7129177240 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.435621709787     A.U. after   16 cycles
             Convg  =    0.5047D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000847075   -0.001774067    0.000847894
      2        9           0.000206738    0.000591978    0.000770129
      3        9          -0.000372543    0.000368990   -0.000021888
      4        9          -0.000030015    0.000397779    0.000007587
      5        8           0.000305216   -0.000160796   -0.000211750
      6        8           0.000318466   -0.000875276   -0.000157408
      7        8           0.000603627   -0.000121371    0.000074928
      8        8           0.001910856    0.001272374   -0.000078713
      9        8          -0.000492163    0.000709534   -0.001389559
     10        7           0.001113121   -0.002440551   -0.000431547
     11        7           0.000252617   -0.000093598   -0.000261784
     12        6           0.000183917    0.001054576   -0.000087244
     13        6           0.000111059   -0.000043952   -0.000369267
     14        6           0.000532852    0.000167953    0.001226931
     15        6          -0.000837980   -0.000688657   -0.000199875
     16        6           0.000081044   -0.000817032   -0.001710130
     17        6          -0.001394422    0.000552169    0.001823754
     18        6           0.000609612   -0.000667114   -0.000312538
     19        6           0.000283925   -0.001263645    0.001228989
     20        6          -0.000488024   -0.000361845   -0.000024680
     21        6          -0.000677197    0.001231230    0.000579307
     22        6           0.001188309    0.001368716   -0.000265735
     23        6           0.000847449    0.000635135    0.000002373
     24        6           0.000068390   -0.000150706   -0.000211865
     25        6           0.000252951    0.000322865    0.000137585
     26        6           0.000292318    0.000234357   -0.000058720
     27        6          -0.000961913    0.000434640    0.000272099
     28        6           0.000470964   -0.000287879    0.000336521
     29        6           0.000053125   -0.000400601    0.000126490
     30        6           0.000270867   -0.000198996    0.000365733
     31        6          -0.000500315    0.001511777   -0.000566686
     32        6          -0.000578271    0.000350977    0.000043204
     33        6          -0.000391858   -0.000706926    0.000516138
     34        6          -0.000824376    0.000078932    0.000288369
     35        6          -0.000014321    0.000127949   -0.000179895
     36        6          -0.000071788    0.000075126   -0.000063954
     37        6          -0.000398036    0.000953521    0.000266658
     38        6          -0.000158018   -0.000371604    0.000020296
     39        6           0.000262225   -0.000106607    0.000482035
     40        6          -0.000219872   -0.000395942   -0.000407362
     41        6          -0.000029785   -0.000489595   -0.000150975
     42        6           0.000428648    0.000134067   -0.000382982
     43        1          -0.000132257    0.000085871   -0.000127325
     44        1          -0.000042376    0.000055822    0.000030055
     45        1           0.000047793   -0.000028822    0.000166868
     46        1          -0.000067292   -0.000083523    0.000102515
     47        1          -0.000121939   -0.000363143   -0.000159359
     48        1          -0.000040113    0.000050000   -0.000477794
     49        1          -0.000004273   -0.000054406    0.000025714
     50        1          -0.000293667   -0.000164925   -0.000136916
     51        1          -0.000078993   -0.000417970   -0.000359878
     52        1          -0.000084579    0.000103935   -0.000074379
     53        1           0.000037981    0.000244685   -0.000088604
     54        1          -0.000094774    0.000158355   -0.000310207
     55        1           0.000303785    0.000330744    0.000077518
     56        1          -0.000005582   -0.000089588   -0.000048470
     57        1          -0.000043130    0.000004303   -0.000021357
     58        1          -0.000053346   -0.000041016    0.000021396
     59        1           0.000175423    0.000044526   -0.000201639
     60        1          -0.000265076    0.000060499   -0.000104490
     61        1          -0.000089318    0.000037486    0.000034297
     62        1          -0.000260088    0.000083783    0.000044179
     63        1          -0.000612188   -0.000351720   -0.000185350
     64        1           0.000298020   -0.000350788   -0.000004244
     65        1          -0.000122610    0.000009984    0.000072489
     66        1           0.000100234    0.000061031   -0.000066680
     67        1          -0.000006138    0.000061554   -0.000151758
     68        1          -0.000059547   -0.000079441    0.000116480
     69        1           0.000576979   -0.000280358   -0.000151189
     70        1           0.000068281    0.000100595   -0.000094445
     71        1          -0.000082597    0.000132428   -0.000105952
     72        1          -0.000361078    0.000689845    0.000049397
     73        1           0.000043999   -0.000021358    0.000152217
     74        1           0.000002414    0.000002009    0.000188464
     75        1          -0.000094270   -0.000148281   -0.000084013
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002440551 RMS     0.000522704

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003096846 RMS     0.000488037
 Search for a local minimum.
 Step number   9 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    8    9
 DE= -6.79D-04 DEPred=-2.66D-04 R= 2.56D+00
 SS=  1.41D+00  RLast= 5.70D-01 DXNew= 2.3808D+00 1.7086D+00
 Trust test= 2.56D+00 RLast= 5.70D-01 DXMaxT set to 1.71D+00
     Eigenvalues ---    0.00082   0.00251   0.00323   0.00356   0.00429
     Eigenvalues ---    0.00455   0.00482   0.00496   0.00562   0.00664
     Eigenvalues ---    0.00730   0.00836   0.00935   0.00995   0.01283
     Eigenvalues ---    0.01302   0.01353   0.01471   0.01530   0.01558
     Eigenvalues ---    0.01627   0.01716   0.01728   0.01790   0.01922
     Eigenvalues ---    0.01951   0.02144   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02158   0.02164
     Eigenvalues ---    0.02215   0.02229   0.02249   0.02261   0.02294
     Eigenvalues ---    0.02312   0.02326   0.03399   0.03527   0.03613
     Eigenvalues ---    0.03802   0.03819   0.04192   0.04378   0.04564
     Eigenvalues ---    0.04858   0.04873   0.04894   0.04973   0.05042
     Eigenvalues ---    0.05419   0.05486   0.05535   0.05634   0.05660
     Eigenvalues ---    0.05707   0.05730   0.05835   0.06687   0.08089
     Eigenvalues ---    0.08229   0.08390   0.08509   0.08538   0.09203
     Eigenvalues ---    0.09367   0.09677   0.10041   0.10143   0.10266
     Eigenvalues ---    0.10443   0.12001   0.12030   0.12310   0.12324
     Eigenvalues ---    0.12628   0.13223   0.14961   0.15419   0.15920
     Eigenvalues ---    0.15966   0.15995   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16017
     Eigenvalues ---    0.16032   0.16061   0.16141   0.16972   0.17795
     Eigenvalues ---    0.18807   0.19295   0.20839   0.21742   0.21901
     Eigenvalues ---    0.21957   0.22000   0.22002   0.22014   0.22060
     Eigenvalues ---    0.22254   0.22334   0.22447   0.23358   0.23473
     Eigenvalues ---    0.23503   0.23542   0.24225   0.24585   0.24806
     Eigenvalues ---    0.24881   0.24980   0.24997   0.24999   0.25000
     Eigenvalues ---    0.25001   0.25126   0.25286   0.25613   0.25864
     Eigenvalues ---    0.27660   0.28334   0.28715   0.29078   0.29483
     Eigenvalues ---    0.29624   0.29955   0.30185   0.30259   0.30816
     Eigenvalues ---    0.31136   0.31749   0.32100   0.32918   0.33201
     Eigenvalues ---    0.33714   0.33836   0.33875   0.33920   0.33979
     Eigenvalues ---    0.34028   0.34058   0.34130   0.34148   0.34184
     Eigenvalues ---    0.34236   0.34264   0.34268   0.34272   0.34284
     Eigenvalues ---    0.34327   0.34348   0.34522   0.34585   0.35140
     Eigenvalues ---    0.35165   0.35181   0.35207   0.35237   0.35254
     Eigenvalues ---    0.35272   0.35280   0.35286   0.35387   0.35597
     Eigenvalues ---    0.35764   0.36399   0.38203   0.38369   0.42118
     Eigenvalues ---    0.42294   0.42351   0.42773   0.43590   0.43945
     Eigenvalues ---    0.45277   0.45827   0.46468   0.46473   0.46481
     Eigenvalues ---    0.46486   0.46512   0.47071   0.47360   0.47414
     Eigenvalues ---    0.48682   0.50032   0.50568   0.51469   0.51521
     Eigenvalues ---    0.52023   0.52934   0.53511   0.53937   0.62634
     Eigenvalues ---    0.69879   0.83005   0.95311   0.956121000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-2.06967905D-04.
 DIIS coeffs:      0.60148     -0.11434      0.23406      0.41609     -0.13730
 Iteration  1 RMS(Cart)=  0.20486334 RMS(Int)=  0.00213226
 Iteration  2 RMS(Cart)=  0.01171593 RMS(Int)=  0.00004760
 Iteration  3 RMS(Cart)=  0.00002786 RMS(Int)=  0.00004727
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004727
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64557   0.00221  -0.00050   0.00492   0.00442   2.64999
    R2        2.65019   0.00154   0.00104   0.00221   0.00324   2.65343
    R3        3.03943   0.00016  -0.00119   0.00156   0.00037   3.03980
    R4        3.31637  -0.00092  -0.00490   0.00070  -0.00419   3.31217
    R5        2.59564  -0.00094  -0.00113  -0.00024  -0.00137   2.59428
    R6        2.59556  -0.00048  -0.00059  -0.00006  -0.00065   2.59491
    R7        2.59764  -0.00020  -0.00078   0.00055  -0.00022   2.59742
    R8        2.72271   0.00027   0.00077  -0.00099  -0.00021   2.72250
    R9        2.60200   0.00049   0.00076  -0.00172  -0.00096   2.60104
   R10        2.58958   0.00043   0.00030   0.00017   0.00047   2.59005
   R11        1.83185   0.00014   0.00030  -0.00027   0.00003   1.83188
   R12        2.33228  -0.00023  -0.00159   0.00048  -0.00110   2.33118
   R13        2.66448   0.00125   0.00118  -0.00120  -0.00002   2.66446
   R14        1.89072  -0.00024  -0.00136   0.00017  -0.00119   1.88953
   R15        2.56077   0.00016   0.00039  -0.00129  -0.00091   2.55986
   R16        2.53032  -0.00005  -0.00061  -0.00081  -0.00142   2.52891
   R17        2.89024   0.00058   0.00165  -0.00109   0.00058   2.89083
   R18        2.89946   0.00185   0.00387  -0.00038   0.00349   2.90295
   R19        2.89657   0.00185   0.00222   0.00252   0.00475   2.90131
   R20        2.81948   0.00056   0.00085  -0.00089  -0.00004   2.81943
   R21        2.12505   0.00020  -0.00056   0.00200   0.00145   2.12650
   R22        2.12164  -0.00008  -0.00087   0.00096   0.00010   2.12174
   R23        2.86113   0.00142   0.00262   0.00033   0.00295   2.86408
   R24        2.12285   0.00012  -0.00049   0.00193   0.00144   2.12429
   R25        2.12100  -0.00007   0.00039  -0.00139  -0.00101   2.11999
   R26        2.85964   0.00042   0.00058  -0.00032   0.00026   2.85990
   R27        2.11857   0.00029   0.00012   0.00125   0.00137   2.11995
   R28        2.12239  -0.00035  -0.00114   0.00064  -0.00049   2.12190
   R29        2.56052   0.00310   0.00237   0.00061   0.00297   2.56349
   R30        2.82941   0.00144   0.00198  -0.00136   0.00062   2.83003
   R31        2.78102  -0.00001   0.00003  -0.00003  -0.00001   2.78101
   R32        2.81526   0.00027   0.00083  -0.00133  -0.00049   2.81477
   R33        2.12198  -0.00003  -0.00024   0.00016  -0.00008   2.12190
   R34        2.12296   0.00036  -0.00019   0.00181   0.00163   2.12459
   R35        2.87558   0.00230   0.00252   0.00203   0.00454   2.88012
   R36        2.84149  -0.00044  -0.00224   0.00005  -0.00219   2.83930
   R37        2.14985  -0.00039  -0.00201   0.00236   0.00035   2.15021
   R38        2.84988  -0.00025  -0.00068  -0.00033  -0.00101   2.84887
   R39        2.12215   0.00003   0.00001   0.00028   0.00029   2.12244
   R40        2.11881   0.00022   0.00015   0.00074   0.00089   2.11970
   R41        2.84897   0.00051   0.00098  -0.00123  -0.00025   2.84873
   R42        2.12323  -0.00012  -0.00083   0.00090   0.00007   2.12331
   R43        2.11958  -0.00007   0.00007   0.00053   0.00061   2.12019
   R44        2.63839  -0.00117  -0.00196   0.00134  -0.00062   2.63777
   R45        2.64930   0.00012   0.00059  -0.00110  -0.00051   2.64879
   R46        2.64415  -0.00014   0.00020  -0.00019   0.00001   2.64416
   R47        2.64540  -0.00003  -0.00021   0.00059   0.00038   2.64578
   R48        2.11028   0.00009   0.00016   0.00013   0.00029   2.11057
   R49        2.11025   0.00004  -0.00001   0.00022   0.00021   2.11046
   R50        2.11046   0.00006   0.00008   0.00020   0.00028   2.11074
   R51        2.10970   0.00020   0.00030   0.00036   0.00066   2.11035
   R52        2.11056  -0.00003  -0.00007  -0.00016  -0.00023   2.11033
   R53        2.11039   0.00018   0.00030   0.00023   0.00053   2.11093
   R54        2.66938   0.00011   0.00103   0.00186   0.00289   2.67227
   R55        2.08765  -0.00011  -0.00059   0.00120   0.00061   2.08826
   R56        2.62921  -0.00076  -0.00192   0.00085  -0.00107   2.62814
   R57        2.08397  -0.00028  -0.00134   0.00060  -0.00074   2.08323
   R58        2.63471  -0.00009  -0.00037   0.00044   0.00007   2.63478
   R59        2.07824  -0.00009   0.00003  -0.00014  -0.00011   2.07813
   R60        2.63432  -0.00043  -0.00030  -0.00012  -0.00042   2.63390
   R61        2.07937  -0.00011  -0.00031   0.00023  -0.00008   2.07930
   R62        2.66537   0.00113   0.00031   0.00007   0.00037   2.66574
   R63        2.62972   0.00003   0.00047  -0.00070  -0.00023   2.62949
   R64        2.08058  -0.00016  -0.00053   0.00023  -0.00030   2.08028
   R65        2.07982   0.00005  -0.00028   0.00058   0.00030   2.08012
   R66        2.63599  -0.00036  -0.00029   0.00001  -0.00028   2.63571
   R67        2.07914   0.00060  -0.00047   0.00172   0.00125   2.08039
   R68        2.63633  -0.00035  -0.00034   0.00012  -0.00022   2.63611
   R69        2.07902  -0.00015  -0.00042   0.00024  -0.00018   2.07884
   R70        2.07862  -0.00019  -0.00052   0.00027  -0.00025   2.07837
   R71        2.65277  -0.00028  -0.00056   0.00120   0.00064   2.65341
   R72        2.64687  -0.00038  -0.00068  -0.00074  -0.00142   2.64545
   R73        2.08541  -0.00013  -0.00011   0.00028   0.00017   2.08558
   R74        2.63211  -0.00071  -0.00205  -0.00008  -0.00213   2.62998
   R75        2.08260  -0.00017  -0.00044   0.00000  -0.00044   2.08216
   R76        2.67261  -0.00072  -0.00086   0.00025  -0.00060   2.67201
   R77        2.87811  -0.00151  -0.00355  -0.00008  -0.00363   2.87448
   R78        2.09138  -0.00001  -0.00029   0.00016  -0.00013   2.09124
    A1        2.04022  -0.00053  -0.00353   0.00250  -0.00100   2.03921
    A2        1.90472   0.00006   0.00020  -0.00276  -0.00260   1.90213
    A3        1.86425   0.00035   0.01108  -0.00930   0.00177   1.86601
    A4        1.97907   0.00046  -0.00054   0.00372   0.00320   1.98227
    A5        1.84336   0.00037  -0.00020   0.00347   0.00331   1.84667
    A6        1.81315  -0.00074  -0.00661   0.00161  -0.00500   1.80815
    A7        2.07425   0.00082  -0.00182   0.00492   0.00329   2.07754
    A8        1.88961   0.00041  -0.00089   0.00134   0.00045   1.89005
    A9        2.24881   0.00139   0.00034   0.00206   0.00287   2.25168
   A10        2.06463  -0.00039   0.00602  -0.00551   0.00097   2.06559
   A11        1.95467  -0.00087  -0.00156   0.00016  -0.00091   1.95376
   A12        2.06209   0.00004  -0.00044  -0.00046  -0.00091   2.06119
   A13        1.94873  -0.00024  -0.00458   0.00599   0.00147   1.95019
   A14        1.86916  -0.00016  -0.00011  -0.00040  -0.00055   1.86861
   A15        1.83565   0.00030   0.00137  -0.00317  -0.00181   1.83384
   A16        1.93908   0.00069   0.00233   0.00385   0.00617   1.94524
   A17        1.93323  -0.00027  -0.00151  -0.00224  -0.00377   1.92946
   A18        1.93461  -0.00037   0.00243  -0.00435  -0.00188   1.93272
   A19        1.95903   0.00030  -0.00571   0.00988   0.00434   1.96338
   A20        1.91462  -0.00001  -0.00029  -0.00294  -0.00326   1.91136
   A21        1.89634  -0.00017   0.00134  -0.00060   0.00067   1.89701
   A22        1.88510  -0.00029   0.00267  -0.00512  -0.00248   1.88262
   A23        1.92805   0.00012   0.00158  -0.00054   0.00098   1.92903
   A24        1.87907   0.00004   0.00062  -0.00116  -0.00051   1.87857
   A25        1.98839  -0.00038   0.00232  -0.00387  -0.00156   1.98684
   A26        1.88379   0.00003   0.00006  -0.00114  -0.00108   1.88271
   A27        1.89367   0.00029  -0.00108   0.00404   0.00296   1.89664
   A28        1.90492  -0.00008   0.00140  -0.00464  -0.00324   1.90168
   A29        1.91566   0.00027  -0.00181   0.00533   0.00351   1.91917
   A30        1.87384  -0.00012  -0.00107   0.00043  -0.00064   1.87321
   A31        1.98943  -0.00005  -0.00209   0.00183  -0.00027   1.98916
   A32        1.88149   0.00011   0.00203  -0.00217  -0.00014   1.88135
   A33        1.88288   0.00022   0.00314   0.00019   0.00333   1.88621
   A34        1.91804  -0.00002  -0.00034  -0.00048  -0.00082   1.91721
   A35        1.89928  -0.00012  -0.00076   0.00082   0.00006   1.89933
   A36        1.89019  -0.00014  -0.00195  -0.00028  -0.00223   1.88796
   A37        2.05583  -0.00049   0.00197  -0.00194  -0.00003   2.05580
   A38        2.10193   0.00083   0.00056  -0.00071  -0.00020   2.10173
   A39        2.12502  -0.00033  -0.00238   0.00259   0.00035   2.12537
   A40        2.21195   0.00230  -0.00541   0.00968   0.00420   2.21615
   A41        2.05699  -0.00026   0.00088  -0.00205  -0.00108   2.05591
   A42        2.01416  -0.00204   0.00457  -0.00777  -0.00326   2.01089
   A43        1.93735   0.00095  -0.00040   0.00479   0.00439   1.94174
   A44        1.92132  -0.00002  -0.00038   0.00308   0.00270   1.92401
   A45        1.91493  -0.00045   0.00209  -0.00739  -0.00530   1.90963
   A46        1.91349  -0.00021  -0.00264   0.00344   0.00079   1.91428
   A47        1.90439  -0.00040   0.00091  -0.00288  -0.00196   1.90242
   A48        1.87111   0.00009   0.00044  -0.00132  -0.00088   1.87023
   A49        1.97195   0.00140  -0.00591   0.00970   0.00378   1.97573
   A50        1.92684   0.00114  -0.00057   0.01110   0.01052   1.93736
   A51        1.87029  -0.00119   0.00229  -0.00926  -0.00696   1.86333
   A52        1.97595  -0.00191   0.00483  -0.01091  -0.00611   1.96984
   A53        1.85606  -0.00001   0.00147  -0.00262  -0.00116   1.85490
   A54        1.85419   0.00048  -0.00186   0.00067  -0.00118   1.85301
   A55        1.93614   0.00008   0.00048   0.00058   0.00106   1.93720
   A56        1.90622   0.00008   0.00028   0.00028   0.00056   1.90678
   A57        1.92258  -0.00001   0.00044  -0.00184  -0.00140   1.92117
   A58        1.91702  -0.00009  -0.00017   0.00016  -0.00001   1.91701
   A59        1.90839  -0.00001   0.00113  -0.00055   0.00059   1.90897
   A60        1.87242  -0.00005  -0.00225   0.00139  -0.00086   1.87156
   A61        1.94284   0.00051   0.00238  -0.00485  -0.00250   1.94034
   A62        2.12014  -0.00012  -0.00344   0.00521   0.00191   2.12205
   A63        2.21931  -0.00040   0.00105   0.00007   0.00109   2.22040
   A64        1.95028  -0.00003   0.00066   0.00108   0.00175   1.95203
   A65        1.88933   0.00016   0.00345  -0.00452  -0.00108   1.88825
   A66        1.92910   0.00021  -0.00473   0.00466  -0.00007   1.92903
   A67        1.90652  -0.00019  -0.00422   0.00380  -0.00042   1.90610
   A68        1.91394   0.00000   0.00206  -0.00158   0.00048   1.91442
   A69        1.87274  -0.00015   0.00288  -0.00366  -0.00080   1.87195
   A70        2.13531  -0.00173   0.00159  -0.00540  -0.00382   2.13149
   A71        2.05547   0.00129  -0.00040   0.00320   0.00279   2.05825
   A72        2.09189   0.00044  -0.00122   0.00198   0.00075   2.09264
   A73        2.10271   0.00056  -0.00061   0.00201   0.00140   2.10411
   A74        2.09695  -0.00035   0.00081  -0.00159  -0.00079   2.09617
   A75        2.08348  -0.00021  -0.00019  -0.00048  -0.00067   2.08281
   A76        1.93405   0.00004   0.00045  -0.00032   0.00012   1.93417
   A77        1.92182   0.00003   0.00021  -0.00010   0.00011   1.92193
   A78        1.93166   0.00004   0.00016   0.00005   0.00021   1.93187
   A79        1.89276  -0.00002  -0.00017   0.00007  -0.00010   1.89266
   A80        1.89083  -0.00005  -0.00051   0.00031  -0.00020   1.89063
   A81        1.89159  -0.00003  -0.00017   0.00001  -0.00016   1.89143
   A82        1.93077   0.00024   0.00151  -0.00076   0.00075   1.93151
   A83        1.91977   0.00006  -0.00035   0.00071   0.00035   1.92012
   A84        1.93385   0.00020   0.00107  -0.00070   0.00037   1.93421
   A85        1.89464  -0.00015  -0.00072   0.00020  -0.00053   1.89411
   A86        1.89068  -0.00024  -0.00146   0.00040  -0.00106   1.88963
   A87        1.89313  -0.00012  -0.00012   0.00019   0.00007   1.89320
   A88        2.09805   0.00011   0.00027  -0.00056  -0.00029   2.09776
   A89        2.08594  -0.00062   0.00203  -0.00571  -0.00367   2.08227
   A90        2.09919   0.00051  -0.00234   0.00622   0.00389   2.10308
   A91        2.09625  -0.00002   0.00195  -0.00223  -0.00027   2.09598
   A92        2.08329   0.00027  -0.00025   0.00177   0.00152   2.08481
   A93        2.10361  -0.00025  -0.00171   0.00048  -0.00123   2.10238
   A94        2.09940   0.00000  -0.00007   0.00034   0.00026   2.09966
   A95        2.09175  -0.00010  -0.00018  -0.00059  -0.00077   2.09098
   A96        2.09204   0.00010   0.00026   0.00024   0.00049   2.09253
   A97        2.09886   0.00015   0.00012   0.00031   0.00043   2.09929
   A98        2.09048  -0.00015  -0.00010  -0.00061  -0.00072   2.08976
   A99        2.09384   0.00001  -0.00001   0.00030   0.00029   2.09413
   A100       2.11653   0.00067   0.00178   0.00206   0.00384   2.12037
   A101       2.08494  -0.00015  -0.00189  -0.00103  -0.00291   2.08203
   A102       2.08107  -0.00053   0.00031  -0.00164  -0.00133   2.07974
   A103       2.10579  -0.00007  -0.00066   0.00117   0.00051   2.10631
   A104       2.09264  -0.00001   0.00064  -0.00147  -0.00083   2.09181
   A105       2.08473   0.00007   0.00004   0.00025   0.00029   2.08502
   A106       2.09324   0.00006  -0.00064   0.00113   0.00049   2.09373
   A107       2.10425   0.00012   0.00086  -0.00130  -0.00044   2.10381
   A108       2.08566  -0.00018  -0.00022   0.00017  -0.00005   2.08561
   A109       2.09623   0.00003   0.00018  -0.00015   0.00002   2.09625
   A110       2.09217   0.00014  -0.00017   0.00069   0.00053   2.09269
   A111       2.09478  -0.00017  -0.00001  -0.00056  -0.00056   2.09422
   A112       2.09659   0.00001   0.00006  -0.00007  -0.00002   2.09657
   A113       2.09186   0.00000   0.00005  -0.00007  -0.00002   2.09185
   A114       2.09473  -0.00001  -0.00011   0.00014   0.00003   2.09477
   A115       2.09181   0.00002  -0.00008   0.00005  -0.00004   2.09178
   A116       2.09549  -0.00004   0.00015  -0.00029  -0.00014   2.09535
   A117       2.09587   0.00002  -0.00006   0.00024   0.00018   2.09605
   A118       2.05052  -0.00010  -0.00201   0.00067  -0.00131   2.04921
   A119       2.09314   0.00022   0.00215  -0.00146   0.00071   2.09385
   A120       2.13861  -0.00013   0.00013   0.00039   0.00054   2.13915
   A121       2.08012  -0.00009  -0.00031   0.00026  -0.00006   2.08005
   A122       2.09620  -0.00005   0.00007  -0.00049  -0.00042   2.09578
   A123       2.10686   0.00014   0.00025   0.00024   0.00049   2.10735
   A124       2.06510   0.00009   0.00015  -0.00106  -0.00092   2.06418
   A125       2.10898   0.00001  -0.00035   0.00158   0.00123   2.11020
   A126       2.10911  -0.00010   0.00021  -0.00052  -0.00031   2.10880
   A127       2.07592   0.00035   0.00067   0.00071   0.00138   2.07730
   A128       2.12281   0.00011   0.00041  -0.00059  -0.00018   2.12263
   A129       2.08446  -0.00046  -0.00108  -0.00012  -0.00120   2.08326
   A130       2.14452  -0.00026  -0.00020   0.00012  -0.00007   2.14445
   A131       2.03321   0.00032   0.00130  -0.00105   0.00025   2.03346
   A132       2.10545  -0.00006  -0.00110   0.00092  -0.00018   2.10527
   A133       1.82200   0.00034   0.00105   0.00017   0.00122   1.82322
   A134       1.81997   0.00041   0.00102   0.00029   0.00131   1.82128
   A135       2.00378  -0.00040  -0.00202   0.00060  -0.00142   2.00235
   A136       1.81803   0.00038   0.00156   0.00023   0.00179   1.81982
   A137       1.99147  -0.00014  -0.00062  -0.00002  -0.00064   1.99083
   A138       1.98771  -0.00043  -0.00048  -0.00118  -0.00166   1.98605
    D1        2.89277  -0.00090   0.02998  -0.06910  -0.03905   2.85372
    D2       -0.45082  -0.00011   0.07236  -0.09095  -0.01867  -0.46948
    D3        0.58539  -0.00061   0.03515  -0.07330  -0.03808   0.54731
    D4       -2.75820   0.00017   0.07754  -0.09514  -0.01769  -2.77589
    D5       -1.40685  -0.00083   0.03945  -0.08008  -0.04055  -1.44740
    D6        1.53275  -0.00005   0.08183  -0.10192  -0.02016   1.51258
    D7        1.22221  -0.00021  -0.04977   0.01290  -0.03684   1.18536
    D8       -1.87461  -0.00007  -0.05804   0.02271  -0.03532  -1.90993
    D9       -2.87740  -0.00044  -0.04783   0.01267  -0.03517  -2.91257
   D10        0.30897  -0.00029  -0.05611   0.02247  -0.03364   0.27533
   D11       -0.79020  -0.00009  -0.05153   0.01915  -0.03241  -0.82261
   D12        2.39616   0.00006  -0.05981   0.02896  -0.03088   2.36528
   D13       -0.70897   0.00001  -0.01521   0.02678   0.01152  -0.69745
   D14        1.41730   0.00062  -0.01518   0.03491   0.01969   1.43699
   D15       -2.80676   0.00027  -0.01175   0.02817   0.01639  -2.79037
   D16       -2.91870   0.00016  -0.00339   0.01967   0.01625  -2.90245
   D17        0.26536   0.00026  -0.00748   0.00932   0.00184   0.26720
   D18        0.04518   0.00010  -0.00135   0.00747   0.00610   0.05127
   D19       -3.06614  -0.00002  -0.00844   0.00948   0.00106  -3.06508
   D20       -0.61331   0.00000  -0.02527   0.01083  -0.01435  -0.62766
   D21        2.56711   0.00028  -0.03289   0.02905  -0.00374   2.56337
   D22        2.71997  -0.00078  -0.06585   0.03212  -0.03383   2.68615
   D23       -0.38279  -0.00049  -0.07348   0.05034  -0.02322  -0.40601
   D24       -3.09099   0.00019  -0.00923   0.01629   0.00704  -3.08395
   D25        0.00458   0.00005  -0.00069   0.00616   0.00547   0.01005
   D26       -0.00208   0.00004   0.00002  -0.00068  -0.00066  -0.00274
   D27        3.13651   0.00000   0.00080  -0.00177  -0.00098   3.13553
   D28        0.78901  -0.00029   0.02151  -0.03524  -0.01371   0.77530
   D29       -1.30679  -0.00011   0.02203  -0.03322  -0.01118  -1.31797
   D30        2.92648  -0.00006   0.02067  -0.02981  -0.00911   2.91737
   D31       -1.29640  -0.00040   0.02314  -0.04132  -0.01819  -1.31460
   D32        2.89098  -0.00022   0.02366  -0.03930  -0.01566   2.87532
   D33        0.84106  -0.00016   0.02230  -0.03590  -0.01359   0.82747
   D34        2.82854  -0.00023   0.01942  -0.03686  -0.01745   2.81109
   D35        0.73274  -0.00005   0.01995  -0.03484  -0.01491   0.71783
   D36       -1.31718   0.00000   0.01859  -0.03143  -0.01285  -1.33003
   D37        2.82923  -0.00033   0.03509  -0.06420  -0.02914   2.80009
   D38        0.71078   0.00000   0.03175  -0.05496  -0.02324   0.68753
   D39       -1.31455  -0.00003   0.03354  -0.05698  -0.02347  -1.33803
   D40       -1.32164  -0.00031   0.03079  -0.05475  -0.02392  -1.34556
   D41        2.84309   0.00002   0.02745  -0.04552  -0.01803   2.82506
   D42        0.81776  -0.00001   0.02923  -0.04753  -0.01826   0.79951
   D43        0.83581  -0.00042   0.03228  -0.05801  -0.02573   0.81008
   D44       -1.28264  -0.00009   0.02894  -0.04877  -0.01984  -1.30248
   D45        2.97522  -0.00011   0.03073  -0.05079  -0.02007   2.95515
   D46        0.85295  -0.00003  -0.01803   0.01399  -0.00401   0.84894
   D47        2.98715  -0.00001  -0.01839   0.01301  -0.00534   2.98181
   D48       -1.25835   0.00000  -0.01795   0.01164  -0.00629  -1.26464
   D49       -1.25505   0.00022  -0.01256   0.00993  -0.00265  -1.25770
   D50        0.87915   0.00024  -0.01291   0.00895  -0.00398   0.87517
   D51        2.91683   0.00025  -0.01248   0.00758  -0.00493   2.91191
   D52        2.86733  -0.00023  -0.01621   0.00968  -0.00655   2.86078
   D53       -1.28166  -0.00021  -0.01657   0.00870  -0.00788  -1.28954
   D54        0.75603  -0.00019  -0.01613   0.00733  -0.00882   0.74721
   D55        2.69913  -0.00014  -0.01375   0.01171  -0.00207   2.69706
   D56       -0.47316   0.00001  -0.00654   0.00960   0.00303  -0.47014
   D57       -1.47119  -0.00017  -0.01590   0.01077  -0.00511  -1.47629
   D58        1.63970  -0.00002  -0.00869   0.00867  -0.00001   1.63970
   D59        0.57974  -0.00022  -0.01266   0.00606  -0.00664   0.57310
   D60       -2.59256  -0.00007  -0.00545   0.00395  -0.00154  -2.59409
   D61        3.07417   0.00049   0.04473  -0.03836   0.00638   3.08056
   D62        0.95231   0.00014   0.04857  -0.04797   0.00059   0.95290
   D63       -1.10283   0.00030   0.04700  -0.04375   0.00325  -1.09958
   D64       -1.10234   0.00021   0.04739  -0.04575   0.00164  -1.10069
   D65        3.05898  -0.00014   0.05122  -0.05536  -0.00414   3.05484
   D66        1.00385   0.00002   0.04965  -0.05114  -0.00149   1.00236
   D67        0.94687   0.00018   0.04587  -0.04488   0.00100   0.94786
   D68       -1.17500  -0.00018   0.04970  -0.05448  -0.00479  -1.17979
   D69        3.05305  -0.00002   0.04813  -0.05026  -0.00214   3.05091
   D70       -3.08621  -0.00001  -0.02858   0.02702  -0.00155  -3.08776
   D71       -0.97078  -0.00003  -0.02829   0.02778  -0.00052  -0.97130
   D72        1.08149  -0.00005  -0.03061   0.02856  -0.00205   1.07943
   D73        1.08298  -0.00011  -0.02950   0.02892  -0.00058   1.08240
   D74       -3.08477  -0.00012  -0.02922   0.02967   0.00046  -3.08432
   D75       -1.03251  -0.00015  -0.03154   0.03045  -0.00108  -1.03359
   D76       -0.98407   0.00015  -0.02648   0.02905   0.00256  -0.98150
   D77        1.13137   0.00013  -0.02620   0.02980   0.00360   1.13497
   D78       -3.09955   0.00011  -0.02852   0.03058   0.00206  -3.09749
   D79        0.00831   0.00054  -0.01062   0.03386   0.02324   0.03155
   D80        3.13468   0.00034  -0.00739   0.02166   0.01426  -3.13424
   D81       -3.10179   0.00041  -0.01803   0.03604   0.01801  -3.08378
   D82        0.02458   0.00021  -0.01479   0.02383   0.00903   0.03362
   D83        0.82531   0.00028   0.04507  -0.00383   0.04125   0.86656
   D84       -1.40729   0.00079   0.04375  -0.00606   0.03767  -1.36962
   D85        2.86387   0.00030   0.04498  -0.00744   0.03755   2.90141
   D86       -2.30139   0.00046   0.04192   0.00808   0.05001  -2.25137
   D87        1.74920   0.00098   0.04060   0.00585   0.04643   1.79563
   D88       -0.26283   0.00048   0.04183   0.00447   0.04631  -0.21652
   D89        0.10683  -0.00034   0.02331  -0.03555  -0.01222   0.09462
   D90       -2.98511  -0.00025   0.01856  -0.04756  -0.02900  -3.01412
   D91       -3.04826  -0.00048   0.02615  -0.04624  -0.02008  -3.06834
   D92        0.14297  -0.00039   0.02139  -0.05824  -0.03687   0.10611
   D93       -1.65898  -0.00048   0.02389  -0.05444  -0.03055  -1.68953
   D94        1.49325  -0.00039   0.02219  -0.04821  -0.02603   1.46723
   D95        0.46747  -0.00002   0.02140  -0.04510  -0.02370   0.44377
   D96       -2.66348   0.00008   0.01969  -0.03887  -0.01918  -2.68266
   D97        2.51181  -0.00025   0.02095  -0.04639  -0.02544   2.48636
   D98       -0.61915  -0.00016   0.01924  -0.04016  -0.02092  -0.64006
   D99        1.22596  -0.00057  -0.04249   0.03500  -0.00748   1.21848
   D100      -2.95705  -0.00072  -0.04505   0.03742  -0.00764  -2.96469
   D101      -0.91068  -0.00070  -0.04224   0.03296  -0.00927  -0.91995
   D102      -2.85054   0.00057  -0.04424   0.04929   0.00505  -2.84549
   D103      -0.75037   0.00042  -0.04680   0.05171   0.00490  -0.74547
   D104       1.29600   0.00045  -0.04399   0.04725   0.00326   1.29927
   D105      -0.82099   0.00012  -0.04295   0.04259  -0.00035  -0.82134
   D106       1.27918  -0.00003  -0.04552   0.04501  -0.00051   1.27868
   D107      -2.95763  -0.00001  -0.04270   0.04055  -0.00214  -2.95977
   D108       1.85118   0.00100   0.12530  -0.10033   0.02496   1.87614
   D109      -1.32503   0.00082   0.12410  -0.10756   0.01653  -1.30850
   D110      -0.37923  -0.00030   0.12990  -0.11391   0.01600  -0.36322
   D111       2.72775  -0.00049   0.12870  -0.12114   0.00757   2.73533
   D112      -2.40989   0.00044   0.12668  -0.10529   0.02139  -2.38850
   D113       0.69709   0.00025   0.12548  -0.11252   0.01296   0.71005
   D114      -1.04498   0.00003  -0.00339   0.00625   0.00286  -1.04212
   D115      -3.13903   0.00002  -0.00360   0.00644   0.00283  -3.13619
   D116       1.05310   0.00002  -0.00363   0.00646   0.00283   1.05593
   D117       3.12914  -0.00005  -0.00394   0.00542   0.00148   3.13062
   D118       1.03509  -0.00007  -0.00415   0.00561   0.00145   1.03654
   D119      -1.05597  -0.00006  -0.00418   0.00563   0.00145  -1.05452
   D120       1.07883   0.00007  -0.00177   0.00396   0.00219   1.08102
   D121      -1.01521   0.00006  -0.00198   0.00415   0.00216  -1.01305
   D122      -3.10627   0.00006  -0.00201   0.00417   0.00216  -3.10411
   D123      -1.00682  -0.00008  -0.03974   0.03524  -0.00451  -1.01133
   D124      -3.09979  -0.00009  -0.03957   0.03502  -0.00455  -3.10434
   D125       1.09035  -0.00010  -0.03987   0.03477  -0.00510   1.08525
   D126      -3.09690  -0.00013  -0.04167   0.03768  -0.00399  -3.10089
   D127       1.09332  -0.00014  -0.04151   0.03747  -0.00404   1.08928
   D128      -0.99973  -0.00015  -0.04180   0.03722  -0.00458  -1.00431
   D129       1.13847   0.00016  -0.04386   0.04080  -0.00306   1.13541
   D130      -0.95449   0.00015  -0.04370   0.04059  -0.00311  -0.95760
   D131      -3.04754   0.00014  -0.04399   0.04034  -0.00365  -3.05119
   D132       3.09962  -0.00050  -0.00275  -0.01359  -0.01633   3.08329
   D133      -0.03901  -0.00026  -0.01012   0.00377  -0.00634  -0.04535
   D134      -0.00666  -0.00033  -0.00154  -0.00623  -0.00778  -0.01444
   D135       3.13790  -0.00009  -0.00892   0.01113   0.00221   3.14011
   D136      -3.11204   0.00032   0.00541   0.00382   0.00925  -3.10279
   D137       0.02084   0.00036   0.00461   0.00699   0.01162   0.03246
   D138      -0.00417   0.00009   0.00431  -0.00338   0.00092  -0.00325
   D139       3.12872   0.00013   0.00350  -0.00021   0.00328   3.13200
   D140      -3.12853   0.00014  -0.00203   0.00767   0.00564  -3.12288
   D141       0.01024   0.00006  -0.00024   0.00270   0.00246   0.01271
   D142       0.00251   0.00005  -0.00033   0.00148   0.00115   0.00366
   D143       3.14128  -0.00003   0.00145  -0.00349  -0.00203   3.13925
   D144       3.13077  -0.00008   0.00139  -0.00513  -0.00374   3.12703
   D145      -0.01165  -0.00008   0.00150  -0.00525  -0.00375  -0.01540
   D146      -0.00030   0.00000  -0.00030   0.00102   0.00072   0.00042
   D147       3.14046   0.00001  -0.00019   0.00090   0.00071   3.14117
   D148      -3.09111   0.00064  -0.00810   0.02748   0.01941  -3.07171
   D149       0.01174   0.00037  -0.00052   0.00931   0.00878   0.02051
   D150       0.04749   0.00040  -0.00071   0.00996   0.00928   0.05677
   D151      -3.13284   0.00012   0.00687  -0.00821  -0.00135  -3.13419
   D152       0.00989   0.00010  -0.00501   0.00994   0.00494   0.01484
   D153      -3.13899   0.00001  -0.00228   0.00373   0.00146  -3.13753
   D154      -3.12289   0.00005  -0.00420   0.00673   0.00254  -3.12035
   D155       0.01141  -0.00004  -0.00147   0.00052  -0.00095   0.01047
   D156      -0.00254  -0.00006   0.00061  -0.00271  -0.00209  -0.00464
   D157       3.13514  -0.00015   0.00172  -0.00704  -0.00532   3.12982
   D158      -3.14131   0.00002  -0.00117   0.00226   0.00109  -3.14022
   D159      -0.00362  -0.00007  -0.00007  -0.00207  -0.00214  -0.00576
   D160      -0.00188  -0.00004   0.00064  -0.00229  -0.00165  -0.00353
   D161       3.14144  -0.00001   0.00012  -0.00085  -0.00073   3.14071
   D162       3.14054  -0.00004   0.00054  -0.00217  -0.00164   3.13891
   D163       0.00067  -0.00001   0.00002  -0.00073  -0.00072  -0.00004
   D164       3.09747  -0.00043   0.00737  -0.02062  -0.01322   3.08425
   D165      -0.03549  -0.00029   0.00785  -0.02017  -0.01229  -0.04778
   D166      -0.00609  -0.00018  -0.00013  -0.00285  -0.00298  -0.00907
   D167      -3.13905  -0.00004   0.00036  -0.00240  -0.00205  -3.14110
   D168      -0.00468  -0.00005   0.00290  -0.00677  -0.00386  -0.00854
   D169       3.12838  -0.00019   0.00243  -0.00722  -0.00478   3.12360
   D170      -3.13902   0.00004   0.00018  -0.00057  -0.00038  -3.13940
   D171      -0.00596  -0.00010  -0.00029  -0.00102  -0.00130  -0.00726
   D172       0.00035   0.00003  -0.00026   0.00142   0.00116   0.00151
   D173       3.13989   0.00000   0.00025   0.00012   0.00038   3.14026
   D174      -3.13733   0.00011  -0.00137   0.00576   0.00439  -3.13294
   D175       0.00221   0.00009  -0.00086   0.00446   0.00360   0.00581
   D176       0.00186   0.00002  -0.00036   0.00107   0.00071   0.00256
   D177      -3.13768   0.00005  -0.00088   0.00237   0.00149  -3.13619
   D178      -3.14146  -0.00001   0.00016  -0.00037  -0.00021   3.14151
   D179       0.00218   0.00002  -0.00036   0.00093   0.00057   0.00276
   D180       3.08901  -0.00023   0.00970  -0.01746  -0.00778   3.08123
   D181      -0.05610  -0.00015   0.01004  -0.01348  -0.00346  -0.05956
   D182      -0.00547  -0.00008   0.00102  -0.00714  -0.00612  -0.01159
   D183       3.13261   0.00000   0.00136  -0.00316  -0.00180   3.13081
   D184       0.00368   0.00001  -0.00066   0.00247   0.00181   0.00549
   D185      -3.13445   0.00004  -0.00169   0.00417   0.00247  -3.13198
   D186      -3.13438  -0.00007  -0.00100  -0.00153  -0.00253  -3.13691
   D187       0.01068  -0.00004  -0.00203   0.00017  -0.00187   0.00881
   D188      -0.00134   0.00008   0.00004   0.00262   0.00266   0.00132
   D189       3.13815   0.00010   0.00029   0.00254   0.00282   3.14097
   D190       3.13679   0.00005   0.00107   0.00093   0.00200   3.13879
   D191      -0.00691   0.00007   0.00132   0.00085   0.00216  -0.00474
   D192       0.00052  -0.00011   0.00030  -0.00370  -0.00340  -0.00288
   D193      -3.13794  -0.00006  -0.00051  -0.00256  -0.00307  -3.14101
   D194      -3.13901  -0.00013   0.00005  -0.00362  -0.00356   3.14061
   D195       0.00571  -0.00008  -0.00075  -0.00248  -0.00324   0.00247
   D196      -0.02127  -0.00006   0.00460  -0.00628  -0.00168  -0.02295
   D197       2.08098  -0.00003   0.00393  -0.00559  -0.00166   2.07932
   D198      -2.11778   0.00004   0.00518  -0.00621  -0.00103  -2.11881
   D199       3.11821  -0.00004   0.00485  -0.00636  -0.00151   3.11670
   D200      -1.06273  -0.00001   0.00418  -0.00567  -0.00149  -1.06422
   D201       1.02169   0.00006   0.00543  -0.00629  -0.00086   1.02083
         Item               Value     Threshold  Converged?
 Maximum Force            0.003097     0.000450     NO 
 RMS     Force            0.000488     0.000300     NO 
 Maximum Displacement     1.232143     0.001800     NO 
 RMS     Displacement     0.214675     0.001200     NO 
 Predicted change in Energy=-3.379256D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.322805   -3.011702   -0.257335
      2          9           0       -5.018290    3.249783   -2.150786
      3          9           0       -6.679812    2.695112   -0.868776
      4          9           0       -4.853798    3.478995    0.000903
      5          8           0        4.684317   -0.023417    0.278582
      6          8           0        1.353075   -1.410994   -1.863551
      7          8           0        4.660368   -1.749727    1.567814
      8          8           0       -4.484653   -3.796935   -0.257106
      9          8           0       -2.386809   -3.264811   -1.272934
     10          7           0       -2.686612   -3.018099    1.220090
     11          7           0       -4.525895   -0.769110    0.527833
     12          6           0        3.983991    0.903115   -0.573862
     13          6           0        3.207442    0.182060   -1.677139
     14          6           0        3.048998    1.725213    0.326017
     15          6           0        5.078115    1.794096   -1.179023
     16          6           0        2.462184   -1.005813   -1.167678
     17          6           0        2.873273   -1.690694   -0.071257
     18          6           0        2.592753    3.030400   -0.294777
     19          6           0        2.258552   -2.931794    0.498443
     20          6           0        6.248261    1.025882   -1.754319
     21          6           0        4.065723   -1.199410    0.637582
     22          6           0        2.026203   -4.019523   -0.543535
     23          6           0        1.022638   -2.606737    1.288594
     24          6           0        1.625508    3.739439    0.588593
     25          6           0        7.313692    1.964323   -2.261190
     26          6           0        3.322270   -4.616011   -1.030269
     27          6           0       -0.257692   -2.908340    0.821495
     28          6           0        1.186193   -2.028624    2.554983
     29          6           0        0.247583    3.612876    0.380889
     30          6           0        2.090609    4.555795    1.626612
     31          6           0       -1.388928   -2.648464    1.629242
     32          6           0        0.074843   -1.752013    3.344018
     33          6           0       -1.206861   -2.059431    2.898032
     34          6           0       -0.652604    4.296634    1.197051
     35          6           0        1.189096    5.234720    2.444543
     36          6           0       -0.183448    5.107579    2.230300
     37          6           0       -3.831015   -1.349116   -0.480002
     38          6           0       -3.563175   -0.689934   -1.690503
     39          6           0       -4.040068    0.612781   -1.878291
     40          6           0       -4.759857    1.206453   -0.845645
     41          6           0       -4.978868    0.476881    0.345598
     42          6           0       -5.312370    2.618397   -0.967767
     43          1           0        3.922908   -0.173138   -2.469747
     44          1           0        2.502932    0.912485   -2.157525
     45          1           0        3.597468    1.947444    1.281762
     46          1           0        2.159203    1.095106    0.590179
     47          1           0        4.604980    2.422666   -1.978735
     48          1           0        5.455313    2.478673   -0.372863
     49          1           0        2.121380    2.840425   -1.296042
     50          1           0        3.484026    3.693390   -0.468245
     51          1           0        3.007315   -3.357236    1.242105
     52          1           0        6.676684    0.355366   -0.961655
     53          1           0        5.901505    0.368123   -2.594152
     54          1           0        1.400830   -4.826644   -0.074543
     55          1           0        1.446712   -3.613053   -1.414026
     56          1           0        6.907719    2.631889   -3.059269
     57          1           0        8.166768    1.382855   -2.687114
     58          1           0        7.702738    2.604161   -1.432432
     59          1           0        1.260817   -0.845153   -2.645235
     60          1           0        3.981587   -3.825777   -1.463817
     61          1           0        3.118986   -5.380351   -1.818666
     62          1           0        3.871744   -5.109488   -0.192194
     63          1           0       -0.375367   -3.362653   -0.178959
     64          1           0        2.201284   -1.801860    2.920289
     65          1           0       -0.126138    2.975449   -0.433579
     66          1           0        3.172819    4.659732    1.796063
     67          1           0        0.207597   -1.294415    4.336400
     68          1           0       -2.071391   -1.847670    3.545646
     69          1           0       -1.735080    4.201067    1.020759
     70          1           0        1.562225    5.873639    3.258624
     71          1           0       -0.894257    5.647543    2.872802
     72          1           0       -3.296180   -3.165359    1.998893
     73          1           0       -2.983973   -1.198054   -2.480670
     74          1           0       -3.854197    1.153181   -2.820339
     75          1           0       -5.548058    0.922970    1.183260
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0857459      0.0528703      0.0390200
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2789.7945899317 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.435092211949     A.U. after   14 cycles
             Convg  =    0.9012D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000352153   -0.000479192    0.001020060
      2        9          -0.000038413   -0.000231858   -0.000137729
      3        9           0.000064744   -0.000157917   -0.000040179
      4        9           0.000015879   -0.000183044   -0.000193693
      5        8           0.000087569   -0.000905397   -0.000941591
      6        8          -0.000086517    0.000526792    0.000553801
      7        8          -0.000105058    0.001311720    0.000929438
      8        8           0.000282215    0.000770852   -0.000502854
      9        8          -0.000170481    0.000109701   -0.000159518
     10        7          -0.000072539   -0.001613311   -0.001629010
     11        7           0.000468646    0.000303843    0.000409551
     12        6          -0.000683662    0.000168359   -0.000150637
     13        6          -0.000025018   -0.000290829   -0.000013800
     14        6           0.000156078    0.000049078    0.000260343
     15        6          -0.000042578   -0.000492538   -0.000407779
     16        6           0.000546854   -0.000288321    0.000340289
     17        6          -0.000915533    0.000693072   -0.000557081
     18        6          -0.000063223    0.000194057   -0.000169994
     19        6          -0.000056132   -0.000301111    0.000326462
     20        6           0.000077145    0.000048937    0.000061338
     21        6           0.000689752   -0.000483721    0.000658539
     22        6           0.000294667    0.000047494   -0.000435844
     23        6           0.000639991    0.000039167   -0.000250250
     24        6           0.000092000   -0.000061208    0.000029880
     25        6           0.000028455    0.000070532    0.000012306
     26        6          -0.000029159   -0.000104842    0.000069354
     27        6           0.001061807    0.000508060    0.001191867
     28        6           0.000049851   -0.000671695   -0.000000771
     29        6          -0.000001653   -0.000389719   -0.000123763
     30        6           0.000172171    0.000049166    0.000314685
     31        6          -0.001555066    0.002167832   -0.000610782
     32        6          -0.000382299    0.000201762    0.000467094
     33        6          -0.000247142   -0.000866954    0.000162239
     34        6           0.000242531   -0.000140682   -0.000255102
     35        6          -0.000086648    0.000072646   -0.000117665
     36        6           0.000119667    0.000021850   -0.000093990
     37        6          -0.001048874    0.001330231   -0.001006384
     38        6           0.000032511    0.000752485    0.000113573
     39        6          -0.000132630    0.000100478   -0.000239760
     40        6           0.000102303   -0.000084250    0.000354998
     41        6           0.000267912   -0.001177748    0.000251197
     42        6           0.000039094   -0.000315453    0.000441219
     43        1           0.000207420   -0.000046235   -0.000044365
     44        1          -0.000032866   -0.000063126    0.000303636
     45        1           0.000236765    0.000157232   -0.000167942
     46        1          -0.000062624   -0.000070373   -0.000234675
     47        1          -0.000126106   -0.000025290    0.000141989
     48        1           0.000088394    0.000315464   -0.000170774
     49        1           0.000042367    0.000374472    0.000208952
     50        1           0.000165160   -0.000320122   -0.000180748
     51        1           0.000304970    0.000103794   -0.000126646
     52        1          -0.000047111   -0.000003136   -0.000094842
     53        1          -0.000196852    0.000129262    0.000024273
     54        1          -0.000264410    0.000285207   -0.000260131
     55        1          -0.000315038   -0.000598929    0.000097823
     56        1          -0.000035946   -0.000038080    0.000007248
     57        1          -0.000004193   -0.000034431   -0.000001528
     58        1          -0.000009362    0.000005359   -0.000033092
     59        1           0.000052007    0.000041788   -0.000141494
     60        1          -0.000072940    0.000111837    0.000000522
     61        1          -0.000023273    0.000075814    0.000005906
     62        1          -0.000124677   -0.000003278   -0.000053487
     63        1           0.000417423   -0.001224658    0.000015765
     64        1           0.000164366   -0.000100886   -0.000013731
     65        1           0.000099042    0.000069013    0.000052082
     66        1           0.000042406    0.000047467   -0.000025321
     67        1           0.000044726   -0.000040307   -0.000019413
     68        1          -0.000133128   -0.000041465    0.000099868
     69        1          -0.000424318    0.000266862    0.000271648
     70        1           0.000046949    0.000050785   -0.000032441
     71        1          -0.000039529    0.000087846   -0.000001260
     72        1           0.000019982    0.000407927    0.000294508
     73        1           0.000004730   -0.000014208    0.000179712
     74        1          -0.000117790    0.000033690   -0.000015968
     75        1          -0.000047917   -0.000237619   -0.000016129
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002167832 RMS     0.000431561

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003575997 RMS     0.000493364
 Search for a local minimum.
 Step number  10 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    8    9   10
 DE=  5.29D-04 DEPred=-3.38D-04 R=-1.57D+00
 Trust test=-1.57D+00 RLast= 2.16D-01 DXMaxT set to 8.54D-01
     Eigenvalues ---    0.00094   0.00252   0.00328   0.00348   0.00415
     Eigenvalues ---    0.00455   0.00479   0.00496   0.00533   0.00656
     Eigenvalues ---    0.00743   0.00833   0.00936   0.01038   0.01273
     Eigenvalues ---    0.01299   0.01369   0.01440   0.01540   0.01561
     Eigenvalues ---    0.01627   0.01726   0.01747   0.01820   0.01950
     Eigenvalues ---    0.01977   0.02149   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02162   0.02203
     Eigenvalues ---    0.02216   0.02234   0.02248   0.02264   0.02294
     Eigenvalues ---    0.02311   0.02619   0.03472   0.03530   0.03605
     Eigenvalues ---    0.03795   0.03805   0.04202   0.04552   0.04701
     Eigenvalues ---    0.04860   0.04882   0.04894   0.04968   0.05186
     Eigenvalues ---    0.05439   0.05488   0.05573   0.05629   0.05659
     Eigenvalues ---    0.05701   0.05728   0.05838   0.06663   0.08106
     Eigenvalues ---    0.08247   0.08442   0.08502   0.08540   0.09245
     Eigenvalues ---    0.09399   0.09783   0.10065   0.10285   0.10459
     Eigenvalues ---    0.10484   0.12012   0.12070   0.12319   0.12329
     Eigenvalues ---    0.12740   0.13149   0.15111   0.15415   0.15945
     Eigenvalues ---    0.15969   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16014
     Eigenvalues ---    0.16035   0.16059   0.16291   0.17126   0.18084
     Eigenvalues ---    0.18771   0.20284   0.21073   0.21745   0.21900
     Eigenvalues ---    0.21961   0.22000   0.22002   0.22011   0.22087
     Eigenvalues ---    0.22242   0.22333   0.22523   0.23360   0.23476
     Eigenvalues ---    0.23513   0.23580   0.24199   0.24597   0.24743
     Eigenvalues ---    0.24950   0.24982   0.24993   0.24999   0.25000
     Eigenvalues ---    0.25018   0.25198   0.25521   0.25623   0.27140
     Eigenvalues ---    0.28156   0.28371   0.28677   0.29104   0.29602
     Eigenvalues ---    0.29903   0.30179   0.30257   0.30365   0.30820
     Eigenvalues ---    0.31244   0.31844   0.32152   0.32974   0.33224
     Eigenvalues ---    0.33714   0.33835   0.33882   0.33935   0.33978
     Eigenvalues ---    0.34023   0.34077   0.34131   0.34147   0.34168
     Eigenvalues ---    0.34243   0.34264   0.34267   0.34272   0.34284
     Eigenvalues ---    0.34324   0.34348   0.34521   0.34823   0.35154
     Eigenvalues ---    0.35164   0.35178   0.35203   0.35247   0.35254
     Eigenvalues ---    0.35272   0.35280   0.35346   0.35516   0.35596
     Eigenvalues ---    0.35761   0.37472   0.38133   0.38455   0.42125
     Eigenvalues ---    0.42344   0.42354   0.42792   0.43575   0.43937
     Eigenvalues ---    0.45295   0.45823   0.46466   0.46477   0.46484
     Eigenvalues ---    0.46498   0.46525   0.47068   0.47407   0.47584
     Eigenvalues ---    0.48826   0.49990   0.51449   0.51483   0.51662
     Eigenvalues ---    0.52302   0.52939   0.53911   0.56811   0.61314
     Eigenvalues ---    0.70226   0.82435   0.95610   0.960101000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-1.87884198D-04.
 DIIS coeffs:      0.46178      0.41103     -0.19387      0.17125      0.14981
 Iteration  1 RMS(Cart)=  0.09005040 RMS(Int)=  0.00037351
 Iteration  2 RMS(Cart)=  0.00126600 RMS(Int)=  0.00002838
 Iteration  3 RMS(Cart)=  0.00000031 RMS(Int)=  0.00002838
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64999   0.00055  -0.00196   0.00226   0.00030   2.65029
    R2        2.65343   0.00026  -0.00069   0.00095   0.00026   2.65369
    R3        3.03980  -0.00041  -0.00064  -0.00035  -0.00100   3.03880
    R4        3.31217  -0.00017  -0.00070  -0.00051  -0.00121   3.31096
    R5        2.59428   0.00021   0.00031  -0.00026   0.00005   2.59432
    R6        2.59491   0.00010   0.00014  -0.00008   0.00006   2.59497
    R7        2.59742  -0.00003  -0.00016   0.00020   0.00004   2.59746
    R8        2.72250   0.00057   0.00046   0.00032   0.00079   2.72329
    R9        2.60104   0.00156   0.00095   0.00076   0.00170   2.60273
   R10        2.59005  -0.00015  -0.00008   0.00018   0.00010   2.59015
   R11        1.83188   0.00009   0.00012   0.00005   0.00016   1.83204
   R12        2.33118   0.00141  -0.00025   0.00079   0.00054   2.33172
   R13        2.66446   0.00022   0.00041   0.00059   0.00100   2.66546
   R14        1.88953   0.00023  -0.00017   0.00002  -0.00015   1.88938
   R15        2.55986   0.00136   0.00069   0.00080   0.00149   2.56135
   R16        2.52891   0.00140   0.00038   0.00096   0.00134   2.53024
   R17        2.89083  -0.00070   0.00052  -0.00077  -0.00023   2.89060
   R18        2.90295  -0.00009  -0.00006   0.00179   0.00173   2.90468
   R19        2.90131   0.00042  -0.00121   0.00337   0.00215   2.90347
   R20        2.81943  -0.00055   0.00022  -0.00020   0.00002   2.81945
   R21        2.12650  -0.00011  -0.00079   0.00088   0.00008   2.12658
   R22        2.12174  -0.00012  -0.00042   0.00038  -0.00005   2.12169
   R23        2.86408  -0.00018  -0.00028   0.00120   0.00091   2.86499
   R24        2.12429  -0.00029  -0.00077   0.00051  -0.00026   2.12403
   R25        2.11999  -0.00014   0.00064  -0.00054   0.00010   2.12009
   R26        2.85990   0.00025   0.00011   0.00072   0.00083   2.86073
   R27        2.11995  -0.00013  -0.00045   0.00060   0.00015   2.12010
   R28        2.12190  -0.00034  -0.00027  -0.00029  -0.00056   2.12134
   R29        2.56349  -0.00091  -0.00035   0.00123   0.00087   2.56435
   R30        2.83003  -0.00098   0.00037  -0.00041  -0.00004   2.83000
   R31        2.78101  -0.00018   0.00006   0.00003   0.00007   2.78109
   R32        2.81477   0.00011   0.00045  -0.00010   0.00035   2.81512
   R33        2.12190  -0.00012  -0.00005   0.00008   0.00003   2.12193
   R34        2.12459   0.00001  -0.00075   0.00110   0.00034   2.12494
   R35        2.88012   0.00009  -0.00124   0.00284   0.00161   2.88172
   R36        2.83930   0.00044  -0.00007   0.00002  -0.00005   2.83925
   R37        2.15021  -0.00021  -0.00092   0.00038  -0.00054   2.14966
   R38        2.84887   0.00002   0.00011  -0.00024  -0.00013   2.84875
   R39        2.12244  -0.00006  -0.00007   0.00022   0.00015   2.12259
   R40        2.11970  -0.00003  -0.00027   0.00057   0.00030   2.12000
   R41        2.84873   0.00023   0.00032   0.00039   0.00071   2.84943
   R42        2.12331  -0.00014  -0.00039   0.00021  -0.00018   2.12312
   R43        2.12019   0.00003  -0.00013   0.00027   0.00014   2.12032
   R44        2.63777  -0.00032  -0.00045  -0.00061  -0.00106   2.63671
   R45        2.64879   0.00050   0.00064   0.00010   0.00073   2.64953
   R46        2.64416   0.00004   0.00015  -0.00009   0.00006   2.64422
   R47        2.64578  -0.00007  -0.00022   0.00016  -0.00005   2.64572
   R48        2.11057   0.00001  -0.00003   0.00031   0.00027   2.11084
   R49        2.11046  -0.00002  -0.00007   0.00026   0.00019   2.11064
   R50        2.11074  -0.00002  -0.00006   0.00026   0.00020   2.11094
   R51        2.11035  -0.00001  -0.00013   0.00044   0.00031   2.11066
   R52        2.11033   0.00004   0.00006   0.00017   0.00023   2.11056
   R53        2.11093   0.00000  -0.00008   0.00039   0.00031   2.11124
   R54        2.67227  -0.00207  -0.00056  -0.00113  -0.00169   2.67058
   R55        2.08826  -0.00048  -0.00046  -0.00009  -0.00055   2.08771
   R56        2.62814  -0.00033  -0.00031  -0.00032  -0.00064   2.62750
   R57        2.08323  -0.00015  -0.00029  -0.00006  -0.00034   2.08289
   R58        2.63478  -0.00026  -0.00018  -0.00009  -0.00027   2.63452
   R59        2.07813   0.00004   0.00011  -0.00001   0.00010   2.07823
   R60        2.63390  -0.00017   0.00012  -0.00043  -0.00032   2.63358
   R61        2.07930  -0.00004  -0.00008   0.00003  -0.00005   2.07925
   R62        2.66574   0.00087  -0.00020   0.00194   0.00174   2.66748
   R63        2.62949  -0.00009   0.00040  -0.00018   0.00022   2.62970
   R64        2.08028  -0.00001  -0.00006   0.00002  -0.00004   2.08024
   R65        2.08012  -0.00003  -0.00023   0.00033   0.00010   2.08022
   R66        2.63571  -0.00019   0.00007  -0.00038  -0.00032   2.63539
   R67        2.08039  -0.00049  -0.00085   0.00063  -0.00022   2.08017
   R68        2.63611  -0.00001   0.00002  -0.00018  -0.00016   2.63595
   R69        2.07884  -0.00007  -0.00007  -0.00004  -0.00011   2.07873
   R70        2.07837  -0.00008  -0.00009  -0.00006  -0.00015   2.07822
   R71        2.65341  -0.00043  -0.00033   0.00008  -0.00025   2.65317
   R72        2.64545   0.00073   0.00050   0.00035   0.00085   2.64630
   R73        2.08558  -0.00013   0.00000  -0.00006  -0.00007   2.08552
   R74        2.62998   0.00095   0.00028   0.00070   0.00098   2.63097
   R75        2.08216   0.00003   0.00004   0.00006   0.00010   2.08226
   R76        2.67201   0.00007   0.00024   0.00005   0.00029   2.67230
   R77        2.87448   0.00087   0.00075   0.00052   0.00126   2.87574
   R78        2.09124   0.00010  -0.00004   0.00035   0.00030   2.09155
    A1        2.03921  -0.00050  -0.00118  -0.00106  -0.00222   2.03699
    A2        1.90213   0.00076   0.00105   0.00145   0.00250   1.90462
    A3        1.86601   0.00107   0.00518  -0.00043   0.00475   1.87076
    A4        1.98227  -0.00006  -0.00192   0.00085  -0.00106   1.98121
    A5        1.84667  -0.00005  -0.00160   0.00056  -0.00103   1.84564
    A6        1.80815  -0.00129  -0.00117  -0.00161  -0.00278   1.80537
    A7        2.07754   0.00006  -0.00282   0.00277   0.00018   2.07772
    A8        1.89005   0.00018  -0.00078   0.00183   0.00104   1.89110
    A9        2.25168  -0.00093  -0.00216   0.00235   0.00032   2.25200
   A10        2.06559   0.00064   0.00282  -0.00047   0.00247   2.06806
   A11        1.95376   0.00029  -0.00008  -0.00004   0.00002   1.95378
   A12        2.06119   0.00041   0.00018   0.00101   0.00119   2.06238
   A13        1.95019   0.00052  -0.00324   0.00286  -0.00031   1.94989
   A14        1.86861  -0.00003   0.00010  -0.00117  -0.00110   1.86751
   A15        1.83384  -0.00018   0.00167   0.00076   0.00241   1.83625
   A16        1.94524  -0.00137  -0.00139  -0.00293  -0.00432   1.94092
   A17        1.92946   0.00008   0.00100  -0.00038   0.00057   1.93003
   A18        1.93272   0.00108   0.00200   0.00111   0.00314   1.93586
   A19        1.96338  -0.00065  -0.00521   0.00251  -0.00249   1.96089
   A20        1.91136   0.00038   0.00126   0.00083   0.00206   1.91342
   A21        1.89701  -0.00004   0.00055  -0.00188  -0.00141   1.89560
   A22        1.88262   0.00028   0.00260  -0.00083   0.00171   1.88433
   A23        1.92903   0.00010   0.00043  -0.00085  -0.00047   1.92856
   A24        1.87857  -0.00004   0.00060   0.00016   0.00080   1.87936
   A25        1.98684   0.00058   0.00199  -0.00047   0.00152   1.98835
   A26        1.88271  -0.00001   0.00060   0.00098   0.00159   1.88429
   A27        1.89664  -0.00037  -0.00214  -0.00013  -0.00226   1.89437
   A28        1.90168   0.00018   0.00223   0.00007   0.00231   1.90399
   A29        1.91917  -0.00050  -0.00258  -0.00035  -0.00293   1.91625
   A30        1.87321   0.00010  -0.00018  -0.00006  -0.00024   1.87297
   A31        1.98916   0.00014  -0.00092   0.00127   0.00034   1.98950
   A32        1.88135   0.00004   0.00083   0.00026   0.00108   1.88243
   A33        1.88621  -0.00007   0.00010  -0.00002   0.00008   1.88630
   A34        1.91721  -0.00001   0.00023   0.00001   0.00024   1.91746
   A35        1.89933  -0.00012  -0.00020  -0.00093  -0.00113   1.89820
   A36        1.88796   0.00002   0.00000  -0.00066  -0.00066   1.88730
   A37        2.05580   0.00064   0.00148  -0.00033   0.00107   2.05687
   A38        2.10173  -0.00124   0.00009  -0.00131  -0.00129   2.10043
   A39        2.12537   0.00060  -0.00157   0.00168   0.00027   2.12564
   A40        2.21615  -0.00358  -0.00515   0.00048  -0.00474   2.21141
   A41        2.05591   0.00088   0.00077   0.00057   0.00147   2.05738
   A42        2.01089   0.00271   0.00446  -0.00095   0.00344   2.01433
   A43        1.94174  -0.00063  -0.00225   0.00148  -0.00076   1.94098
   A44        1.92401  -0.00022  -0.00148  -0.00005  -0.00152   1.92250
   A45        1.90963   0.00058   0.00330  -0.00122   0.00208   1.91171
   A46        1.91428   0.00023  -0.00186   0.00139  -0.00047   1.91382
   A47        1.90242   0.00014   0.00173  -0.00134   0.00039   1.90282
   A48        1.87023  -0.00006   0.00070  -0.00036   0.00034   1.87057
   A49        1.97573  -0.00150  -0.00575   0.00217  -0.00359   1.97214
   A50        1.93736  -0.00131  -0.00511   0.00189  -0.00323   1.93413
   A51        1.86333   0.00125   0.00499  -0.00194   0.00304   1.86637
   A52        1.96984   0.00216   0.00523  -0.00310   0.00217   1.97201
   A53        1.85490  -0.00020   0.00196  -0.00130   0.00066   1.85557
   A54        1.85301  -0.00031  -0.00056   0.00216   0.00161   1.85462
   A55        1.93720  -0.00011  -0.00013   0.00011  -0.00002   1.93718
   A56        1.90678   0.00006  -0.00022   0.00051   0.00029   1.90707
   A57        1.92117   0.00019   0.00064   0.00042   0.00106   1.92223
   A58        1.91701  -0.00001   0.00005  -0.00047  -0.00042   1.91659
   A59        1.90897  -0.00006   0.00041  -0.00052  -0.00011   1.90886
   A60        1.87156  -0.00007  -0.00077  -0.00006  -0.00084   1.87073
   A61        1.94034   0.00153   0.00205   0.00102   0.00301   1.94335
   A62        2.12205  -0.00141  -0.00255  -0.00055  -0.00293   2.11912
   A63        2.22040  -0.00012   0.00038  -0.00067  -0.00035   2.22005
   A64        1.95203  -0.00010  -0.00024  -0.00039  -0.00063   1.95140
   A65        1.88825   0.00047   0.00202   0.00081   0.00282   1.89108
   A66        1.92903  -0.00048  -0.00296   0.00045  -0.00251   1.92652
   A67        1.90610  -0.00030  -0.00167   0.00027  -0.00139   1.90471
   A68        1.91442   0.00028   0.00086  -0.00027   0.00059   1.91501
   A69        1.87195   0.00014   0.00212  -0.00088   0.00123   1.87318
   A70        2.13149   0.00090   0.00293  -0.00252   0.00038   2.13187
   A71        2.05825  -0.00075  -0.00168   0.00174   0.00003   2.05828
   A72        2.09264  -0.00013  -0.00113   0.00110  -0.00003   2.09261
   A73        2.10411  -0.00020  -0.00104   0.00110   0.00006   2.10418
   A74        2.09617   0.00024   0.00086  -0.00069   0.00018   2.09634
   A75        2.08281  -0.00003   0.00021  -0.00042  -0.00021   2.08260
   A76        1.93417   0.00005   0.00018   0.00004   0.00023   1.93440
   A77        1.92193   0.00003   0.00007   0.00007   0.00014   1.92207
   A78        1.93187   0.00002   0.00000   0.00003   0.00003   1.93190
   A79        1.89266  -0.00003  -0.00007   0.00004  -0.00003   1.89264
   A80        1.89063  -0.00005  -0.00017  -0.00010  -0.00027   1.89036
   A81        1.89143  -0.00003  -0.00002  -0.00010  -0.00012   1.89131
   A82        1.93151   0.00016   0.00035   0.00044   0.00079   1.93230
   A83        1.92012   0.00002  -0.00034   0.00042   0.00008   1.92020
   A84        1.93421   0.00012   0.00026   0.00036   0.00062   1.93483
   A85        1.89411  -0.00008  -0.00009  -0.00020  -0.00029   1.89383
   A86        1.88963  -0.00016  -0.00021  -0.00073  -0.00094   1.88869
   A87        1.89320  -0.00008   0.00002  -0.00033  -0.00031   1.89289
   A88        2.09776   0.00013   0.00029  -0.00015   0.00013   2.09789
   A89        2.08227   0.00060   0.00290  -0.00163   0.00123   2.08350
   A90        2.10308  -0.00073  -0.00318   0.00191  -0.00131   2.10177
   A91        2.09598   0.00021   0.00117  -0.00054   0.00064   2.09662
   A92        2.08481  -0.00001  -0.00086   0.00110   0.00024   2.08505
   A93        2.10238  -0.00020  -0.00032  -0.00055  -0.00088   2.10150
   A94        2.09966   0.00004  -0.00014   0.00020   0.00006   2.09972
   A95        2.09098   0.00005   0.00023  -0.00023   0.00000   2.09098
   A96        2.09253  -0.00009  -0.00009   0.00004  -0.00005   2.09248
   A97        2.09929  -0.00004  -0.00015   0.00023   0.00007   2.09936
   A98        2.08976  -0.00003   0.00028  -0.00057  -0.00030   2.08947
   A99        2.09413   0.00007  -0.00013   0.00035   0.00022   2.09436
   A100       2.12037  -0.00105  -0.00111  -0.00005  -0.00117   2.11920
   A101       2.08203   0.00073   0.00054   0.00090   0.00144   2.08347
   A102       2.07974   0.00036   0.00086  -0.00063   0.00024   2.07998
   A103       2.10631  -0.00045  -0.00050  -0.00027  -0.00077   2.10554
   A104       2.09181   0.00028   0.00062  -0.00005   0.00057   2.09237
   A105       2.08502   0.00018  -0.00010   0.00035   0.00025   2.08527
   A106       2.09373  -0.00012  -0.00060   0.00046  -0.00014   2.09359
   A107       2.10381   0.00023   0.00052   0.00036   0.00087   2.10468
   A108       2.08561  -0.00011   0.00009  -0.00081  -0.00072   2.08489
   A109       2.09625   0.00001   0.00007  -0.00002   0.00006   2.09631
   A110       2.09269  -0.00002  -0.00038   0.00050   0.00013   2.09282
   A111       2.09422   0.00001   0.00032  -0.00049  -0.00017   2.09405
   A112       2.09657   0.00003   0.00004   0.00001   0.00005   2.09662
   A113       2.09185   0.00000   0.00002   0.00001   0.00003   2.09187
   A114       2.09477  -0.00003  -0.00006  -0.00001  -0.00008   2.09469
   A115       2.09178   0.00000  -0.00004   0.00000  -0.00003   2.09174
   A116       2.09535   0.00001   0.00015  -0.00014   0.00002   2.09537
   A117       2.09605  -0.00001  -0.00012   0.00014   0.00002   2.09607
   A118       2.04921   0.00051  -0.00041   0.00130   0.00090   2.05011
   A119       2.09385  -0.00009   0.00079  -0.00056   0.00024   2.09410
   A120       2.13915  -0.00041  -0.00019  -0.00069  -0.00088   2.13827
   A121       2.08005   0.00010  -0.00005   0.00004  -0.00002   2.08003
   A122       2.09578  -0.00016   0.00013  -0.00058  -0.00046   2.09533
   A123       2.10735   0.00006  -0.00007   0.00055   0.00047   2.10782
   A124       2.06418   0.00047   0.00046   0.00041   0.00087   2.06504
   A125       2.11020  -0.00031  -0.00070   0.00005  -0.00065   2.10955
   A126       2.10880  -0.00016   0.00025  -0.00045  -0.00020   2.10859
   A127       2.07730  -0.00027  -0.00045   0.00007  -0.00037   2.07692
   A128       2.12263   0.00026   0.00039   0.00050   0.00088   2.12351
   A129       2.08326   0.00001   0.00006  -0.00057  -0.00051   2.08275
   A130       2.14445  -0.00031   0.00007  -0.00084  -0.00077   2.14368
   A131       2.03346   0.00037   0.00040   0.00097   0.00137   2.03483
   A132       2.10527  -0.00006  -0.00046  -0.00013  -0.00059   2.10468
   A133       1.82322  -0.00019  -0.00025  -0.00010  -0.00035   1.82287
   A134       1.82128  -0.00032  -0.00029  -0.00033  -0.00062   1.82066
   A135       2.00235   0.00013   0.00000   0.00020   0.00020   2.00256
   A136       1.81982  -0.00019  -0.00026   0.00016  -0.00010   1.81972
   A137       1.99083   0.00014   0.00004   0.00029   0.00033   1.99116
   A138       1.98605   0.00033   0.00065  -0.00026   0.00039   1.98644
    D1        2.85372  -0.00016   0.03754  -0.04505  -0.00749   2.84622
    D2       -0.46948  -0.00012   0.04618  -0.03145   0.01470  -0.45478
    D3        0.54731  -0.00010   0.03985  -0.04561  -0.00574   0.54157
    D4       -2.77589  -0.00006   0.04850  -0.03201   0.01646  -2.75943
    D5       -1.44740   0.00074   0.04328  -0.04572  -0.00241  -1.44981
    D6        1.51258   0.00078   0.05192  -0.03211   0.01979   1.53237
    D7        1.18536   0.00034  -0.01186   0.00385  -0.00800   1.17736
    D8       -1.90993   0.00003  -0.01749   0.00261  -0.01487  -1.92480
    D9       -2.91257   0.00032  -0.01123   0.00267  -0.00856  -2.92113
   D10        0.27533   0.00001  -0.01685   0.00143  -0.01543   0.25990
   D11       -0.82261  -0.00037  -0.01461   0.00312  -0.01149  -0.83410
   D12        2.36528  -0.00068  -0.02023   0.00188  -0.01836   2.34692
   D13       -0.69745   0.00002  -0.01325   0.00778  -0.00553  -0.70299
   D14        1.43699  -0.00138  -0.01688   0.00512  -0.01181   1.42518
   D15       -2.79037  -0.00025  -0.01372   0.00622  -0.00754  -2.79792
   D16       -2.90245  -0.00030  -0.00768   0.00230  -0.00540  -2.90785
   D17        0.26720  -0.00046  -0.00655   0.00953   0.00299   0.27019
   D18        0.05127   0.00007  -0.00344   0.00568   0.00223   0.05350
   D19       -3.06508   0.00007  -0.00435   0.00439   0.00005  -3.06503
   D20       -0.62766   0.00043  -0.00880   0.01873   0.00997  -0.61768
   D21        2.56337  -0.00031  -0.01779   0.01370  -0.00406   2.55931
   D22        2.68615   0.00035  -0.01712   0.00589  -0.01126   2.67489
   D23       -0.40601  -0.00039  -0.02611   0.00086  -0.02529  -0.43130
   D24       -3.08395  -0.00051  -0.00820  -0.00129  -0.00951  -3.09345
   D25        0.01005  -0.00019  -0.00241  -0.00001  -0.00242   0.00763
   D26       -0.00274   0.00006   0.00002   0.00118   0.00119  -0.00155
   D27        3.13553   0.00015   0.00072   0.00184   0.00256   3.13809
   D28        0.77530   0.00002   0.01897  -0.01416   0.00482   0.78012
   D29       -1.31797  -0.00017   0.01820  -0.01531   0.00288  -1.31509
   D30        2.91737  -0.00031   0.01645  -0.01490   0.00157   2.91893
   D31       -1.31460   0.00064   0.02198  -0.01261   0.00937  -1.30522
   D32        2.87532   0.00045   0.02121  -0.01376   0.00743   2.88275
   D33        0.82747   0.00031   0.01946  -0.01335   0.00612   0.83359
   D34        2.81109   0.00016   0.01968  -0.01168   0.00800   2.81909
   D35        0.71783  -0.00003   0.01891  -0.01283   0.00605   0.72387
   D36       -1.33003  -0.00017   0.01715  -0.01242   0.00474  -1.32529
   D37        2.80009   0.00072   0.03599  -0.01033   0.02562   2.82571
   D38        0.68753   0.00012   0.03143  -0.01081   0.02057   0.70811
   D39       -1.33803   0.00020   0.03244  -0.01120   0.02120  -1.31683
   D40       -1.34556   0.00050   0.03119  -0.00936   0.02188  -1.32369
   D41        2.82506  -0.00010   0.02664  -0.00985   0.01683   2.84190
   D42        0.79951  -0.00001   0.02764  -0.01023   0.01746   0.81696
   D43        0.81008   0.00041   0.03293  -0.01115   0.02178   0.83186
   D44       -1.30248  -0.00019   0.02838  -0.01163   0.01674  -1.28574
   D45        2.95515  -0.00011   0.02938  -0.01202   0.01736   2.97251
   D46        0.84894  -0.00001  -0.00902   0.00789  -0.00109   0.84785
   D47        2.98181   0.00010  -0.00873   0.00893   0.00023   2.98204
   D48       -1.26464   0.00011  -0.00824   0.00827   0.00007  -1.26457
   D49       -1.25770  -0.00056  -0.00667   0.00422  -0.00248  -1.26018
   D50        0.87517  -0.00046  -0.00638   0.00526  -0.00115   0.87401
   D51        2.91191  -0.00045  -0.00589   0.00460  -0.00131   2.91059
   D52        2.86078   0.00038  -0.00702   0.00747   0.00044   2.86123
   D53       -1.28954   0.00048  -0.00673   0.00850   0.00177  -1.28777
   D54        0.74721   0.00049  -0.00624   0.00785   0.00161   0.74881
   D55        2.69706  -0.00017  -0.00657   0.00089  -0.00572   2.69134
   D56       -0.47014  -0.00020  -0.00563   0.00215  -0.00353  -0.47367
   D57       -1.47629   0.00009  -0.00650   0.00293  -0.00355  -1.47985
   D58        1.63970   0.00006  -0.00556   0.00419  -0.00136   1.63833
   D59        0.57310   0.00026  -0.00398   0.00217  -0.00185   0.57126
   D60       -2.59409   0.00023  -0.00304   0.00343   0.00034  -2.59375
   D61        3.08056  -0.00059   0.01778  -0.02184  -0.00406   3.07649
   D62        0.95290  -0.00029   0.02265  -0.02457  -0.00192   0.95098
   D63       -1.09958  -0.00043   0.02068  -0.02337  -0.00269  -1.10227
   D64       -1.10069  -0.00008   0.02149  -0.02086   0.00062  -1.10007
   D65        3.05484   0.00021   0.02635  -0.02358   0.00277   3.05761
   D66        1.00236   0.00007   0.02439  -0.02239   0.00200   1.00436
   D67        0.94786  -0.00014   0.02109  -0.02108   0.00000   0.94786
   D68       -1.17979   0.00015   0.02596  -0.02381   0.00215  -1.17765
   D69        3.05091   0.00001   0.02399  -0.02261   0.00138   3.05229
   D70       -3.08776   0.00007  -0.01451   0.01130  -0.00322  -3.09098
   D71       -0.97130   0.00003  -0.01468   0.01112  -0.00355  -0.97485
   D72        1.07943   0.00010  -0.01537   0.01160  -0.00377   1.07566
   D73        1.08240  -0.00006  -0.01512   0.01009  -0.00503   1.07737
   D74       -3.08432  -0.00010  -0.01528   0.00991  -0.00537  -3.08969
   D75       -1.03359  -0.00004  -0.01598   0.01039  -0.00559  -1.03918
   D76       -0.98150  -0.00001  -0.01514   0.01143  -0.00370  -0.98520
   D77        1.13497  -0.00005  -0.01530   0.01126  -0.00404   1.13093
   D78       -3.09749   0.00001  -0.01600   0.01174  -0.00426  -3.10175
   D79        0.03155  -0.00042  -0.01707   0.01047  -0.00662   0.02493
   D80       -3.13424   0.00010  -0.01180   0.01591   0.00409  -3.13015
   D81       -3.08378  -0.00042  -0.01805   0.00916  -0.00890  -3.09268
   D82        0.03362   0.00010  -0.01278   0.01460   0.00182   0.03543
   D83        0.86656   0.00022   0.00176   0.00421   0.00595   0.87251
   D84       -1.36962  -0.00040   0.00359   0.00505   0.00865  -1.36097
   D85        2.90141  -0.00007   0.00409   0.00261   0.00669   2.90810
   D86       -2.25137  -0.00027  -0.00337  -0.00113  -0.00452  -2.25589
   D87        1.79563  -0.00089  -0.00155  -0.00029  -0.00181   1.79382
   D88       -0.21652  -0.00056  -0.00105  -0.00273  -0.00378  -0.22029
   D89        0.09462   0.00019   0.02009  -0.02140  -0.00128   0.09334
   D90       -3.01412  -0.00001   0.02143  -0.01295   0.00848  -3.00563
   D91       -3.06834   0.00057   0.02468  -0.01657   0.00812  -3.06022
   D92        0.10611   0.00036   0.02602  -0.00813   0.01788   0.12399
   D93       -1.68953   0.00031   0.02771  -0.03278  -0.00507  -1.69460
   D94        1.46723   0.00018   0.02461  -0.03247  -0.00785   1.45938
   D95        0.44377  -0.00024   0.02309  -0.03090  -0.00781   0.43596
   D96       -2.68266  -0.00037   0.02000  -0.03059  -0.01060  -2.69326
   D97        2.48636  -0.00011   0.02387  -0.03131  -0.00744   2.47893
   D98       -0.64006  -0.00024   0.02078  -0.03101  -0.01022  -0.65029
   D99        1.21848   0.00063  -0.01711   0.00784  -0.00927   1.20920
   D100      -2.96469   0.00050  -0.01800   0.00847  -0.00954  -2.97423
   D101      -0.91995   0.00068  -0.01594   0.00815  -0.00780  -0.92775
   D102      -2.84549  -0.00061  -0.02462   0.00966  -0.01494  -2.86043
   D103      -0.74547  -0.00073  -0.02551   0.01029  -0.01520  -0.76067
   D104       1.29927  -0.00055  -0.02345   0.00997  -0.01347   1.28580
   D105      -0.82134   0.00005  -0.02126   0.00983  -0.01143  -0.83278
   D106       1.27868  -0.00008  -0.02215   0.01046  -0.01170   1.26698
   D107      -2.95977   0.00010  -0.02009   0.01014  -0.00996  -2.96973
   D108       1.87614  -0.00138   0.04973  -0.06847  -0.01873   1.85740
   D109      -1.30850  -0.00085   0.05312  -0.06004  -0.00691  -1.31541
   D110      -0.36322  -0.00001   0.05756  -0.07048  -0.01292  -0.37614
   D111       2.73533   0.00051   0.06096  -0.06205  -0.00110   2.73423
   D112      -2.38850  -0.00073   0.05274  -0.06859  -0.01586  -2.40436
   D113       0.71005  -0.00021   0.05613  -0.06016  -0.00404   0.70601
   D114      -1.04212  -0.00003  -0.00304   0.00330   0.00026  -1.04186
   D115      -3.13619  -0.00004  -0.00312   0.00317   0.00006  -3.13614
   D116       1.05593  -0.00004  -0.00314   0.00323   0.00009   1.05602
   D117       3.13062  -0.00002  -0.00271   0.00290   0.00018   3.13080
   D118       1.03654  -0.00004  -0.00279   0.00277  -0.00002   1.03652
   D119      -1.05452  -0.00003  -0.00281   0.00282   0.00001  -1.05451
   D120       1.08102   0.00010  -0.00205   0.00355   0.00150   1.08253
   D121      -1.01305   0.00008  -0.00212   0.00342   0.00130  -1.01175
   D122      -3.10411   0.00009  -0.00214   0.00348   0.00134  -3.10278
   D123      -1.01133   0.00026  -0.01883   0.01263  -0.00620  -1.01753
   D124      -3.10434   0.00024  -0.01872   0.01232  -0.00640  -3.11074
   D125       1.08525   0.00024  -0.01869   0.01223  -0.00646   1.07879
   D126      -3.10089  -0.00006  -0.02009   0.01168  -0.00841  -3.10930
   D127       1.08928  -0.00008  -0.01998   0.01138  -0.00861   1.08068
   D128      -1.00431  -0.00008  -0.01996   0.01129  -0.00867  -1.01298
   D129       1.13541  -0.00023  -0.02217   0.01274  -0.00943   1.12599
   D130      -0.95760  -0.00025  -0.02206   0.01243  -0.00962  -0.96722
   D131      -3.05119  -0.00024  -0.02203   0.01234  -0.00969  -3.06088
   D132       3.08329   0.00077   0.00711   0.00492   0.01202   3.09530
   D133      -0.04535  -0.00031  -0.00147  -0.00623  -0.00768  -0.05303
   D134      -0.01444   0.00025   0.00365  -0.00369  -0.00003  -0.01447
   D135       3.14011  -0.00082  -0.00492  -0.01484  -0.01973   3.12038
   D136      -3.10279  -0.00043  -0.00201  -0.00484  -0.00684  -3.10964
   D137       0.03246  -0.00040  -0.00349  -0.00247  -0.00596   0.02649
   D138      -0.00325   0.00010   0.00140   0.00331   0.00472   0.00147
   D139       3.13200   0.00013  -0.00008   0.00567   0.00560   3.13760
   D140      -3.12288  -0.00019  -0.00384   0.00064  -0.00321  -3.12609
   D141       0.01271  -0.00001  -0.00141   0.00131  -0.00011   0.01260
   D142       0.00366  -0.00006  -0.00077   0.00033  -0.00044   0.00322
   D143       3.13925   0.00012   0.00166   0.00100   0.00266  -3.14128
   D144       3.12703   0.00012   0.00257  -0.00027   0.00230   3.12933
   D145      -0.01540   0.00009   0.00262  -0.00091   0.00171  -0.01369
   D146       0.00042   0.00000  -0.00047   0.00002  -0.00045  -0.00004
   D147       3.14117  -0.00004  -0.00042  -0.00062  -0.00104   3.14013
   D148      -3.07171  -0.00111  -0.01426  -0.00207  -0.01633  -3.08804
   D149       0.02051  -0.00036  -0.00528   0.00299  -0.00229   0.01822
   D150       0.05677  -0.00002  -0.00562   0.00919   0.00359   0.06036
   D151      -3.13419   0.00074   0.00337   0.01425   0.01764  -3.11656
   D152       0.01484  -0.00035  -0.00482  -0.00228  -0.00711   0.00773
   D153      -3.13753   0.00002  -0.00182   0.00177  -0.00005  -3.13758
   D154      -3.12035  -0.00039  -0.00333  -0.00468  -0.00800  -3.12835
   D155       0.01047  -0.00001  -0.00032  -0.00062  -0.00094   0.00952
   D156      -0.00464   0.00007   0.00136  -0.00053   0.00083  -0.00381
   D157       3.12982   0.00022   0.00352  -0.00040   0.00312   3.13294
   D158      -3.14022  -0.00011  -0.00107  -0.00121  -0.00228   3.14069
   D159      -0.00576   0.00004   0.00109  -0.00108   0.00002  -0.00575
   D160      -0.00353   0.00005   0.00113  -0.00017   0.00097  -0.00256
   D161       3.14071  -0.00003   0.00038  -0.00091  -0.00053   3.14017
   D162       3.13891   0.00009   0.00108   0.00048   0.00156   3.14046
   D163      -0.00004   0.00000   0.00033  -0.00027   0.00006   0.00001
   D164       3.08425   0.00080   0.01066   0.00297   0.01364   3.09790
   D165      -0.04778   0.00059   0.00999   0.00105   0.01105  -0.03673
   D166      -0.00907   0.00012   0.00192  -0.00195  -0.00003  -0.00910
   D167      -3.14110  -0.00009   0.00124  -0.00387  -0.00263   3.13945
   D168      -0.00854   0.00024   0.00312   0.00161   0.00474  -0.00380
   D169       3.12360   0.00045   0.00379   0.00352   0.00732   3.13091
   D170      -3.13940  -0.00014   0.00013  -0.00242  -0.00230   3.14149
   D171      -0.00726   0.00007   0.00080  -0.00052   0.00028  -0.00698
   D172       0.00151  -0.00002  -0.00070   0.00038  -0.00032   0.00119
   D173       3.14026   0.00005  -0.00001   0.00104   0.00103   3.14129
   D174      -3.13294  -0.00017  -0.00286   0.00025  -0.00261  -3.13556
   D175       0.00581  -0.00010  -0.00217   0.00090  -0.00127   0.00454
   D176       0.00256  -0.00004  -0.00054  -0.00004  -0.00058   0.00199
   D177      -3.13619  -0.00011  -0.00123  -0.00069  -0.00192  -3.13811
   D178       3.14151   0.00004   0.00021   0.00071   0.00093  -3.14075
   D179       0.00276  -0.00003  -0.00048   0.00006  -0.00042   0.00234
   D180       3.08123   0.00052   0.00884   0.00034   0.00918   3.09041
   D181      -0.05956   0.00027   0.00728  -0.00192   0.00535  -0.05421
   D182      -0.01159   0.00017   0.00292  -0.00102   0.00190  -0.00969
   D183       3.13081  -0.00008   0.00136  -0.00329  -0.00192   3.12888
   D184       0.00549  -0.00001  -0.00096   0.00087  -0.00009   0.00539
   D185      -3.13198  -0.00017  -0.00184  -0.00092  -0.00277  -3.13474
   D186      -3.13691   0.00024   0.00061   0.00315   0.00376  -3.13315
   D187       0.00881   0.00008  -0.00027   0.00136   0.00109   0.00989
   D188       0.00132  -0.00011  -0.00126   0.00022  -0.00104   0.00028
   D189       3.14097  -0.00012  -0.00135   0.00014  -0.00121   3.13976
   D190       3.13879   0.00005  -0.00039   0.00201   0.00162   3.14041
   D191      -0.00474   0.00003  -0.00047   0.00193   0.00146  -0.00329
   D192      -0.00288   0.00009   0.00182  -0.00130   0.00053  -0.00235
   D193      -3.14101  -0.00001   0.00109  -0.00199  -0.00090   3.14127
   D194       3.14061   0.00010   0.00191  -0.00122   0.00069   3.14130
   D195       0.00247   0.00000   0.00118  -0.00192  -0.00074   0.00173
   D196      -0.02295   0.00002   0.00329  -0.00183   0.00146  -0.02149
   D197       2.07932  -0.00002   0.00298  -0.00157   0.00141   2.08073
   D198      -2.11881   0.00009   0.00317  -0.00134   0.00183  -2.11698
   D199       3.11670   0.00001   0.00320  -0.00191   0.00129   3.11799
   D200      -1.06422  -0.00003   0.00289  -0.00165   0.00124  -1.06298
   D201       1.02083   0.00007   0.00308  -0.00141   0.00166   1.02250
         Item               Value     Threshold  Converged?
 Maximum Force            0.003576     0.000450     NO 
 RMS     Force            0.000493     0.000300     NO 
 Maximum Displacement     0.486172     0.001800     NO 
 RMS     Displacement     0.090534     0.001200     NO 
 Predicted change in Energy=-2.205775D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.209245   -3.070980   -0.307123
      2          9           0       -4.899852    3.214897   -2.131218
      3          9           0       -6.591341    2.629083   -0.903830
      4          9           0       -4.791905    3.403440    0.027494
      5          8           0        4.654919    0.118077    0.287583
      6          8           0        1.381477   -1.407178   -1.847913
      7          8           0        4.718345   -1.620189    1.564712
      8          8           0       -4.358375   -3.874478   -0.335804
      9          8           0       -2.253955   -3.299635   -1.310679
     10          7           0       -2.594475   -3.083560    1.178734
     11          7           0       -4.459144   -0.854369    0.481337
     12          6           0        3.908054    1.016037   -0.556600
     13          6           0        3.165270    0.265996   -1.663628
     14          6           0        2.929816    1.777776    0.351947
     15          6           0        4.953760    1.968228   -1.157023
     16          6           0        2.475992   -0.956367   -1.156912
     17          6           0        2.921709   -1.627660   -0.065060
     18          6           0        2.377465    3.046919   -0.266684
     19          6           0        2.353698   -2.892038    0.501883
     20          6           0        6.161880    1.266833   -1.740267
     21          6           0        4.092392   -1.087391    0.644496
     22          6           0        2.162698   -3.982217   -0.547155
     23          6           0        1.105616   -2.610585    1.289588
     24          6           0        1.371333    3.687787    0.625608
     25          6           0        7.173507    2.263795   -2.245451
     26          6           0        3.481419   -4.517280   -1.045461
     27          6           0       -0.163743   -2.937133    0.811133
     28          6           0        1.246736   -2.034348    2.559955
     29          6           0        0.003452    3.469273    0.427926
     30          6           0        1.788267    4.529060    1.664158
     31          6           0       -1.306042   -2.704962    1.610141
     32          6           0        0.124725   -1.789604    3.343816
     33          6           0       -1.146795   -2.119826    2.884812
     34          6           0       -0.934229    4.086390    1.254672
     35          6           0        0.849512    5.142048    2.491921
     36          6           0       -0.512856    4.922823    2.287969
     37          6           0       -3.732128   -1.412020   -0.517464
     38          6           0       -3.435804   -0.728489   -1.707497
     39          6           0       -3.914859    0.575603   -1.883177
     40          6           0       -4.665649    1.146924   -0.859332
     41          6           0       -4.913836    0.393483    0.311338
     42          6           0       -5.221446    2.559349   -0.968647
     43          1           0        3.894219   -0.051536   -2.459989
     44          1           0        2.426388    0.966169   -2.137316
     45          1           0        3.470258    2.037279    1.302698
     46          1           0        2.086563    1.089748    0.624370
     47          1           0        4.447578    2.578858   -1.950488
     48          1           0        5.297096    2.664511   -0.346185
     49          1           0        1.909594    2.820251   -1.261958
     50          1           0        3.217345    3.771311   -0.451847
     51          1           0        3.115633   -3.293583    1.245013
     52          1           0        6.628927    0.616380   -0.952606
     53          1           0        5.849119    0.594856   -2.582398
     54          1           0        1.576734   -4.820962   -0.083014
     55          1           0        1.561554   -3.592537   -1.410706
     56          1           0        6.729560    2.913053   -3.038599
     57          1           0        8.055269    1.731362   -2.677291
     58          1           0        7.530554    2.919361   -1.414440
     59          1           0        1.259365   -0.843887   -2.627449
     60          1           0        4.100578   -3.697082   -1.482970
     61          1           0        3.307552   -5.289251   -1.833632
     62          1           0        4.060633   -4.986002   -0.212999
     63          1           0       -0.266724   -3.372150   -0.199151
     64          1           0        2.253143   -1.782721    2.932388
     65          1           0       -0.332815    2.809694   -0.385299
     66          1           0        2.862342    4.704325    1.826294
     67          1           0        0.239833   -1.333535    4.339080
     68          1           0       -2.020717   -1.926777    3.525719
     69          1           0       -2.008980    3.916369    1.088194
     70          1           0        1.184991    5.800644    3.306624
     71          1           0       -1.253313    5.409406    2.939432
     72          1           0       -3.208425   -3.262011    1.947403
     73          1           0       -2.829907   -1.217538   -2.489590
     74          1           0       -3.704384    1.135312   -2.808689
     75          1           0       -5.507190    0.821907    1.141633
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0864211      0.0543632      0.0400175
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2803.7629920752 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.435446272413     A.U. after   14 cycles
             Convg  =    0.5733D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000338617   -0.000308973    0.000834556
      2        9          -0.000046170   -0.000059367   -0.000111995
      3        9          -0.000045737   -0.000008377    0.000018008
      4        9          -0.000243390   -0.000011144   -0.000000772
      5        8           0.000062971   -0.000603614   -0.000522593
      6        8          -0.000181447    0.000317118    0.000367115
      7        8           0.000213361    0.000071408    0.000092762
      8        8           0.000037322    0.000305980   -0.000219618
      9        8          -0.000105333    0.000076652   -0.000369773
     10        7          -0.000258937   -0.000402409   -0.000499224
     11        7           0.000273928    0.000035452   -0.000057951
     12        6          -0.000678025   -0.000271825    0.000166268
     13        6          -0.000045296    0.000025347   -0.000130153
     14        6          -0.000315496   -0.000188223   -0.000206883
     15        6           0.000623121    0.000104551    0.000224783
     16        6           0.000279538   -0.000098278    0.000500325
     17        6          -0.000431857   -0.000286382   -0.000395664
     18        6          -0.000380100    0.000363236   -0.000027308
     19        6          -0.000152909    0.000418203    0.000053511
     20        6           0.000399916    0.000092060    0.000140574
     21        6           0.000031941    0.000264044   -0.000226450
     22        6           0.000026558   -0.000051684   -0.000010945
     23        6          -0.000053942   -0.000238437    0.000103894
     24        6           0.000034267    0.000105154    0.000025366
     25        6          -0.000033614   -0.000055178   -0.000027130
     26        6          -0.000012337   -0.000140639    0.000103396
     27        6           0.000818821   -0.000162368    0.000413164
     28        6          -0.000196335    0.000181721   -0.000189603
     29        6          -0.000090675   -0.000114594   -0.000156280
     30        6          -0.000000839    0.000125777    0.000164050
     31        6          -0.000723513    0.000479046   -0.000067254
     32        6           0.000117089   -0.000144425    0.000142890
     33        6           0.000188909   -0.000141537   -0.000340836
     34        6           0.000322260   -0.000041548   -0.000194868
     35        6          -0.000109022    0.000020137    0.000030027
     36        6           0.000123873   -0.000042457    0.000023137
     37        6          -0.000387461    0.000079383   -0.000338288
     38        6          -0.000003617    0.000064132    0.000179036
     39        6          -0.000045096    0.000018703    0.000164797
     40        6           0.000037800    0.000040704    0.000061569
     41        6          -0.000079428   -0.000081393   -0.000059960
     42        6           0.000011775   -0.000043691    0.000219277
     43        1           0.000204621   -0.000123213    0.000129842
     44        1          -0.000023762    0.000111566    0.000037772
     45        1           0.000141377    0.000108683   -0.000369414
     46        1          -0.000022721    0.000049517   -0.000088558
     47        1           0.000042232    0.000134073    0.000293103
     48        1           0.000214945    0.000154076   -0.000005669
     49        1          -0.000036165    0.000163765    0.000182172
     50        1           0.000219831    0.000057840   -0.000094097
     51        1           0.000165676   -0.000064130   -0.000236416
     52        1           0.000063295   -0.000071437   -0.000065772
     53        1          -0.000100631   -0.000029533    0.000116423
     54        1          -0.000152457   -0.000164916   -0.000117039
     55        1          -0.000253128   -0.000229596    0.000082187
     56        1          -0.000043993    0.000033139    0.000070008
     57        1           0.000054480   -0.000072329    0.000019309
     58        1           0.000021347    0.000043480   -0.000071918
     59        1          -0.000102374    0.000092105   -0.000030844
     60        1           0.000075913    0.000090709    0.000049657
     61        1          -0.000007847   -0.000013817    0.000053252
     62        1           0.000011284   -0.000076688   -0.000089047
     63        1           0.000072097   -0.000257970    0.000080899
     64        1           0.000040241   -0.000003821    0.000001798
     65        1           0.000031557   -0.000023895    0.000027827
     66        1           0.000014793    0.000022159   -0.000027362
     67        1           0.000061042    0.000047715    0.000020492
     68        1          -0.000070711    0.000137756   -0.000040328
     69        1          -0.000044333    0.000112899    0.000041475
     70        1           0.000012059   -0.000003007   -0.000017738
     71        1          -0.000011062    0.000006488   -0.000004058
     72        1           0.000006141    0.000068414    0.000189792
     73        1           0.000133040   -0.000035651    0.000052366
     74        1           0.000012733    0.000034978    0.000004951
     75        1          -0.000051007    0.000008378   -0.000070024
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000834556 RMS     0.000205319

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002596618 RMS     0.000428106
 Search for a local minimum.
 Step number  11 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11
 DE= -3.54D-04 DEPred=-2.21D-04 R= 1.61D+00
 SS=  1.41D+00  RLast= 1.18D-01 DXNew= 1.4367D+00 3.5337D-01
 Trust test= 1.61D+00 RLast= 1.18D-01 DXMaxT set to 8.54D-01
     Eigenvalues ---    0.00047   0.00203   0.00255   0.00330   0.00379
     Eigenvalues ---    0.00441   0.00467   0.00496   0.00513   0.00645
     Eigenvalues ---    0.00692   0.00834   0.00857   0.00939   0.01209
     Eigenvalues ---    0.01288   0.01428   0.01453   0.01526   0.01559
     Eigenvalues ---    0.01639   0.01722   0.01727   0.01805   0.01841
     Eigenvalues ---    0.01950   0.02035   0.02153   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02160   0.02174
     Eigenvalues ---    0.02214   0.02226   0.02248   0.02255   0.02294
     Eigenvalues ---    0.02310   0.02857   0.03504   0.03545   0.03659
     Eigenvalues ---    0.03798   0.03930   0.04081   0.04294   0.04581
     Eigenvalues ---    0.04869   0.04877   0.04885   0.04961   0.05046
     Eigenvalues ---    0.05428   0.05482   0.05623   0.05657   0.05692
     Eigenvalues ---    0.05697   0.05727   0.06222   0.06722   0.08111
     Eigenvalues ---    0.08262   0.08424   0.08517   0.08693   0.09233
     Eigenvalues ---    0.09400   0.09631   0.10063   0.10251   0.10294
     Eigenvalues ---    0.10670   0.12011   0.12101   0.12318   0.12386
     Eigenvalues ---    0.12834   0.13177   0.14852   0.15399   0.15919
     Eigenvalues ---    0.15970   0.15990   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16016
     Eigenvalues ---    0.16034   0.16051   0.16356   0.17069   0.17785
     Eigenvalues ---    0.18726   0.19646   0.20818   0.21736   0.21888
     Eigenvalues ---    0.21900   0.21975   0.22000   0.22008   0.22063
     Eigenvalues ---    0.22106   0.22333   0.22666   0.23278   0.23409
     Eigenvalues ---    0.23509   0.23537   0.23629   0.24273   0.24622
     Eigenvalues ---    0.24835   0.24978   0.24981   0.24998   0.25000
     Eigenvalues ---    0.25008   0.25070   0.25526   0.25562   0.26964
     Eigenvalues ---    0.27610   0.28323   0.28825   0.29177   0.29569
     Eigenvalues ---    0.29926   0.30109   0.30203   0.30283   0.31106
     Eigenvalues ---    0.31688   0.32089   0.32758   0.33138   0.33554
     Eigenvalues ---    0.33746   0.33842   0.33879   0.33969   0.34002
     Eigenvalues ---    0.34058   0.34106   0.34149   0.34182   0.34232
     Eigenvalues ---    0.34264   0.34268   0.34273   0.34285   0.34321
     Eigenvalues ---    0.34345   0.34444   0.34525   0.34976   0.35124
     Eigenvalues ---    0.35165   0.35187   0.35210   0.35247   0.35258
     Eigenvalues ---    0.35272   0.35278   0.35360   0.35598   0.35715
     Eigenvalues ---    0.36380   0.37131   0.38072   0.39391   0.42119
     Eigenvalues ---    0.42337   0.42527   0.42928   0.43611   0.43962
     Eigenvalues ---    0.45301   0.45796   0.46462   0.46477   0.46484
     Eigenvalues ---    0.46488   0.46512   0.47062   0.47406   0.48670
     Eigenvalues ---    0.49183   0.49959   0.50932   0.51517   0.51568
     Eigenvalues ---    0.52331   0.52936   0.53893   0.54544   0.62899
     Eigenvalues ---    0.76372   0.82941   0.95611   1.010951000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-4.16293494D-04.
 DIIS coeffs:      0.07754      0.14826      0.80010     -0.68089      0.65500
 Matrix for removal  1 Erem=-0.434699798443489     Crem= 0.000D+00
 En-DIIS coeffs:      0.42342      0.00000      0.57658      0.00000      0.00000
 Point #    5 is marked for removal
 Maximum step size (   0.854) exceeded in Quadratic search.
    -- Step size scaled by   0.531
 Iteration  1 RMS(Cart)=  0.41375493 RMS(Int)=  0.01406397
 Iteration  2 RMS(Cart)=  0.15169744 RMS(Int)=  0.00120628
 Iteration  3 RMS(Cart)=  0.00433796 RMS(Int)=  0.00012847
 Iteration  4 RMS(Cart)=  0.00000530 RMS(Int)=  0.00012847
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012847
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.65029   0.00015  -0.00145   0.00935   0.00790   2.65819
    R2        2.65369   0.00035  -0.00107   0.00529   0.00421   2.65791
    R3        3.03880  -0.00035   0.00019  -0.00462  -0.00443   3.03437
    R4        3.31096  -0.00008   0.00166  -0.00775  -0.00610   3.30486
    R5        2.59432   0.00013   0.00040  -0.00101  -0.00061   2.59371
    R6        2.59497  -0.00004   0.00018  -0.00023  -0.00005   2.59492
    R7        2.59746   0.00011   0.00006   0.00117   0.00123   2.59869
    R8        2.72329  -0.00003  -0.00018   0.00200   0.00189   2.72518
    R9        2.60273   0.00034  -0.00023   0.00504   0.00484   2.60757
   R10        2.59015  -0.00034  -0.00017   0.00099   0.00081   2.59096
   R11        1.83204  -0.00002  -0.00006   0.00053   0.00047   1.83252
   R12        2.33172   0.00003   0.00017   0.00176   0.00193   2.33365
   R13        2.66546  -0.00041  -0.00030   0.00364   0.00334   2.66880
   R14        1.88938   0.00015   0.00041  -0.00166  -0.00125   1.88813
   R15        2.56135   0.00010  -0.00018   0.00483   0.00467   2.56603
   R16        2.53024   0.00008   0.00002   0.00448   0.00449   2.53473
   R17        2.89060  -0.00049  -0.00011  -0.00146  -0.00160   2.88900
   R18        2.90468  -0.00091  -0.00160   0.01263   0.01103   2.91571
   R19        2.90347  -0.00143  -0.00211   0.01525   0.01313   2.91660
   R20        2.81945  -0.00072   0.00001  -0.00068  -0.00068   2.81877
   R21        2.12658  -0.00026  -0.00047   0.00348   0.00301   2.12959
   R22        2.12169  -0.00011  -0.00002   0.00135   0.00133   2.12302
   R23        2.86499  -0.00063  -0.00118   0.00791   0.00673   2.87172
   R24        2.12403  -0.00040  -0.00036   0.00141   0.00105   2.12507
   R25        2.12009  -0.00002   0.00028  -0.00155  -0.00127   2.11882
   R26        2.86073  -0.00034  -0.00033   0.00362   0.00329   2.86401
   R27        2.12010  -0.00029  -0.00047   0.00291   0.00245   2.12254
   R28        2.12134  -0.00019   0.00032  -0.00244  -0.00212   2.11922
   R29        2.56435  -0.00118  -0.00117   0.00794   0.00673   2.57108
   R30        2.83000  -0.00065  -0.00018  -0.00026  -0.00044   2.82956
   R31        2.78109  -0.00065  -0.00002   0.00057   0.00053   2.78162
   R32        2.81512   0.00001   0.00004   0.00026   0.00030   2.81542
   R33        2.12193  -0.00015   0.00001   0.00037   0.00038   2.12231
   R34        2.12494  -0.00020  -0.00060   0.00505   0.00445   2.12938
   R35        2.88172  -0.00055  -0.00188   0.01277   0.01088   2.89261
   R36        2.83925   0.00007   0.00069  -0.00418  -0.00350   2.83575
   R37        2.14966  -0.00029   0.00006  -0.00055  -0.00049   2.14917
   R38        2.84875   0.00003   0.00035  -0.00152  -0.00117   2.84757
   R39        2.12259  -0.00011  -0.00013   0.00143   0.00129   2.12388
   R40        2.12000  -0.00014  -0.00036   0.00315   0.00278   2.12278
   R41        2.84943  -0.00017  -0.00014   0.00207   0.00193   2.85136
   R42        2.12312  -0.00025   0.00003  -0.00021  -0.00017   2.12295
   R43        2.12032  -0.00008  -0.00023   0.00159   0.00136   2.12169
   R44        2.63671   0.00019   0.00052  -0.00461  -0.00394   2.63277
   R45        2.64953  -0.00004  -0.00007   0.00135   0.00126   2.65079
   R46        2.64422   0.00012  -0.00002   0.00026   0.00024   2.64445
   R47        2.64572  -0.00005  -0.00010   0.00075   0.00065   2.64638
   R48        2.11084  -0.00008  -0.00017   0.00198   0.00181   2.11265
   R49        2.11064  -0.00009  -0.00012   0.00156   0.00144   2.11208
   R50        2.11094  -0.00008  -0.00015   0.00169   0.00154   2.11248
   R51        2.11066  -0.00013  -0.00030   0.00266   0.00237   2.11303
   R52        2.11056  -0.00005   0.00000   0.00105   0.00105   2.11162
   R53        2.11124  -0.00011  -0.00026   0.00247   0.00221   2.11345
   R54        2.67058  -0.00079  -0.00037  -0.00320  -0.00340   2.66719
   R55        2.08771  -0.00017  -0.00002  -0.00061  -0.00063   2.08709
   R56        2.62750  -0.00006   0.00052  -0.00319  -0.00285   2.62465
   R57        2.08289  -0.00004   0.00033  -0.00150  -0.00117   2.08172
   R58        2.63452  -0.00004   0.00006  -0.00056  -0.00050   2.63402
   R59        2.07823  -0.00002   0.00000   0.00017   0.00017   2.07840
   R60        2.63358   0.00010   0.00023  -0.00188  -0.00165   2.63193
   R61        2.07925  -0.00002   0.00004   0.00003   0.00006   2.07932
   R62        2.66748  -0.00038  -0.00065   0.00990   0.00927   2.67675
   R63        2.62970  -0.00033   0.00000  -0.00020  -0.00035   2.62935
   R64        2.08024  -0.00001   0.00010  -0.00026  -0.00016   2.08009
   R65        2.08022  -0.00013  -0.00012   0.00135   0.00123   2.08145
   R66        2.63539   0.00008   0.00018  -0.00164  -0.00146   2.63393
   R67        2.08017  -0.00006  -0.00032   0.00274   0.00242   2.08259
   R68        2.63595   0.00025   0.00012  -0.00052  -0.00040   2.63555
   R69        2.07873  -0.00002   0.00009  -0.00041  -0.00032   2.07841
   R70        2.07822  -0.00001   0.00012  -0.00063  -0.00051   2.07771
   R71        2.65317  -0.00031  -0.00012   0.00091   0.00082   2.65399
   R72        2.64630  -0.00008   0.00018   0.00216   0.00235   2.64865
   R73        2.08552  -0.00011  -0.00003  -0.00002  -0.00006   2.08546
   R74        2.63097  -0.00009   0.00035   0.00307   0.00341   2.63437
   R75        2.08226  -0.00002   0.00011   0.00028   0.00039   2.08265
   R76        2.67230  -0.00013   0.00009   0.00152   0.00158   2.67388
   R77        2.87574   0.00006   0.00072   0.00363   0.00435   2.88009
   R78        2.09155  -0.00008  -0.00005   0.00169   0.00163   2.09318
    A1        2.03699  -0.00045   0.00099  -0.00939  -0.00843   2.02856
    A2        1.90462   0.00061   0.00003   0.00946   0.00955   1.91418
    A3        1.87076   0.00142  -0.00200   0.01590   0.01396   1.88472
    A4        1.98121   0.00065  -0.00066   0.00518   0.00446   1.98567
    A5        1.84564  -0.00009  -0.00070  -0.00009  -0.00080   1.84484
    A6        1.80537  -0.00237   0.00238  -0.02262  -0.02022   1.78515
    A7        2.07772  -0.00014  -0.00106   0.00913   0.00789   2.08561
    A8        1.89110  -0.00010  -0.00046   0.00748   0.00702   1.89812
    A9        2.25200  -0.00076  -0.00098   0.01067   0.00915   2.26115
   A10        2.06806   0.00048  -0.00105   0.00394   0.00236   2.07042
   A11        1.95378   0.00019   0.00027  -0.00484  -0.00511   1.94866
   A12        2.06238  -0.00002  -0.00009   0.00438   0.00436   2.06675
   A13        1.94989   0.00034  -0.00036   0.00704   0.00658   1.95647
   A14        1.86751   0.00044   0.00051  -0.00333  -0.00284   1.86466
   A15        1.83625  -0.00040  -0.00018   0.00585   0.00567   1.84192
   A16        1.94092  -0.00115  -0.00056  -0.01642  -0.01695   1.92397
   A17        1.93003   0.00040   0.00098  -0.00123  -0.00023   1.92980
   A18        1.93586   0.00043  -0.00038   0.00955   0.00913   1.94499
   A19        1.96089  -0.00070  -0.00057  -0.00065  -0.00130   1.95958
   A20        1.91342   0.00036   0.00037   0.00696   0.00727   1.92069
   A21        1.89560   0.00011   0.00023  -0.00739  -0.00709   1.88851
   A22        1.88433   0.00037   0.00024   0.00236   0.00260   1.88693
   A23        1.92856   0.00000  -0.00016  -0.00326  -0.00342   1.92513
   A24        1.87936  -0.00011  -0.00009   0.00232   0.00224   1.88161
   A25        1.98835  -0.00044   0.00001   0.00028   0.00025   1.98861
   A26        1.88429   0.00034  -0.00016   0.00792   0.00775   1.89204
   A27        1.89437  -0.00017  -0.00021  -0.00552  -0.00575   1.88862
   A28        1.90399   0.00025   0.00029   0.00416   0.00442   1.90841
   A29        1.91625   0.00006  -0.00018  -0.00594  -0.00614   1.91011
   A30        1.87297  -0.00003   0.00027  -0.00077  -0.00048   1.87249
   A31        1.98950  -0.00023  -0.00002   0.00285   0.00282   1.99233
   A32        1.88243  -0.00001  -0.00029   0.00285   0.00255   1.88499
   A33        1.88630  -0.00006  -0.00105   0.00258   0.00154   1.88784
   A34        1.91746   0.00017   0.00018   0.00056   0.00073   1.91818
   A35        1.89820   0.00015   0.00033  -0.00434  -0.00401   1.89419
   A36        1.88730  -0.00002   0.00088  -0.00486  -0.00398   1.88332
   A37        2.05687   0.00030  -0.00032   0.00278   0.00254   2.05942
   A38        2.10043  -0.00073   0.00046  -0.00676  -0.00621   2.09422
   A39        2.12564   0.00044  -0.00019   0.00421   0.00383   2.12947
   A40        2.21141  -0.00260   0.00017  -0.01063  -0.01063   2.20077
   A41        2.05738   0.00050  -0.00012   0.00430   0.00372   2.06110
   A42        2.01433   0.00210  -0.00005   0.00682   0.00658   2.02091
   A43        1.94098  -0.00007  -0.00111   0.00633   0.00522   1.94620
   A44        1.92250  -0.00010  -0.00036  -0.00210  -0.00247   1.92003
   A45        1.91171   0.00006   0.00099  -0.00181  -0.00082   1.91089
   A46        1.91382  -0.00018  -0.00010   0.00038   0.00029   1.91410
   A47        1.90282   0.00030   0.00048  -0.00196  -0.00148   1.90134
   A48        1.87057  -0.00001   0.00016  -0.00115  -0.00099   1.86958
   A49        1.97214  -0.00070  -0.00006  -0.00008  -0.00017   1.97197
   A50        1.93413  -0.00147  -0.00223   0.00030  -0.00196   1.93217
   A51        1.86637   0.00105   0.00120   0.00247   0.00367   1.87004
   A52        1.97201   0.00172   0.00121  -0.00842  -0.00722   1.96479
   A53        1.85557  -0.00025   0.00015  -0.00131  -0.00115   1.85442
   A54        1.85462  -0.00028  -0.00013   0.00823   0.00810   1.86272
   A55        1.93718  -0.00008  -0.00032   0.00096   0.00064   1.93783
   A56        1.90707  -0.00001  -0.00026   0.00236   0.00210   1.90917
   A57        1.92223   0.00007   0.00010   0.00261   0.00272   1.92495
   A58        1.91659   0.00005   0.00013  -0.00200  -0.00187   1.91471
   A59        1.90886   0.00000  -0.00015  -0.00096  -0.00111   1.90775
   A60        1.87073  -0.00003   0.00052  -0.00312  -0.00261   1.86812
   A61        1.94335   0.00060  -0.00016   0.00785   0.00766   1.95101
   A62        2.11912  -0.00067   0.00031  -0.00789  -0.00781   2.11130
   A63        2.22005   0.00010  -0.00023  -0.00078  -0.00105   2.21901
   A64        1.95140  -0.00008  -0.00034  -0.00180  -0.00215   1.94925
   A65        1.89108   0.00007  -0.00054   0.00704   0.00650   1.89758
   A66        1.92652  -0.00016   0.00079  -0.00514  -0.00435   1.92217
   A67        1.90471   0.00001   0.00056  -0.00188  -0.00132   1.90339
   A68        1.91501   0.00011  -0.00033   0.00192   0.00159   1.91660
   A69        1.87318   0.00006  -0.00013   0.00001  -0.00011   1.87306
   A70        2.13187   0.00127   0.00105  -0.00802  -0.00753   2.12435
   A71        2.05828  -0.00121  -0.00086   0.00481   0.00339   2.06167
   A72        2.09261  -0.00005  -0.00022   0.00459   0.00440   2.09701
   A73        2.10418  -0.00055  -0.00045   0.00292   0.00247   2.10665
   A74        2.09634   0.00053   0.00019  -0.00073  -0.00054   2.09580
   A75        2.08260   0.00002   0.00027  -0.00219  -0.00192   2.08068
   A76        1.93440   0.00003  -0.00011   0.00081   0.00070   1.93510
   A77        1.92207   0.00001  -0.00008   0.00064   0.00056   1.92263
   A78        1.93190   0.00002  -0.00007   0.00042   0.00034   1.93225
   A79        1.89264  -0.00002   0.00004  -0.00003   0.00001   1.89264
   A80        1.89036  -0.00003   0.00014  -0.00119  -0.00104   1.88932
   A81        1.89131  -0.00002   0.00009  -0.00072  -0.00063   1.89068
   A82        1.93230   0.00004  -0.00047   0.00379   0.00332   1.93562
   A83        1.92020  -0.00001  -0.00013   0.00129   0.00116   1.92136
   A84        1.93483   0.00001  -0.00030   0.00282   0.00252   1.93735
   A85        1.89383   0.00000   0.00025  -0.00147  -0.00122   1.89260
   A86        1.88869  -0.00003   0.00061  -0.00516  -0.00455   1.88414
   A87        1.89289   0.00000   0.00007  -0.00156  -0.00149   1.89140
   A88        2.09789  -0.00025   0.00005  -0.00162  -0.00186   2.09603
   A89        2.08350   0.00026   0.00075  -0.00682  -0.00723   2.07627
   A90        2.10177  -0.00001  -0.00079   0.00796   0.00596   2.10773
   A91        2.09662   0.00010  -0.00011  -0.00012  -0.00018   2.09644
   A92        2.08505  -0.00003  -0.00054   0.00456   0.00399   2.08904
   A93        2.10150  -0.00006   0.00065  -0.00440  -0.00379   2.09771
   A94        2.09972   0.00018  -0.00010   0.00146   0.00136   2.10108
   A95        2.09098  -0.00004   0.00024  -0.00152  -0.00129   2.08969
   A96        2.09248  -0.00014  -0.00014   0.00007  -0.00007   2.09241
   A97        2.09936  -0.00012  -0.00015   0.00079   0.00063   2.10000
   A98        2.08947   0.00003   0.00031  -0.00284  -0.00253   2.08693
   A99        2.09436   0.00010  -0.00016   0.00205   0.00190   2.09625
   A100       2.11920   0.00053  -0.00082   0.00533   0.00388   2.12308
   A101       2.08347  -0.00088   0.00045  -0.00171  -0.00189   2.08158
   A102       2.07998   0.00038   0.00033  -0.00199  -0.00159   2.07839
   A103       2.10554  -0.00025   0.00008  -0.00256  -0.00267   2.10287
   A104       2.09237   0.00018   0.00008   0.00098   0.00099   2.09337
   A105       2.08527   0.00007  -0.00017   0.00167   0.00143   2.08670
   A106       2.09359   0.00009  -0.00011   0.00178   0.00176   2.09535
   A107       2.10468  -0.00007  -0.00013   0.00242   0.00219   2.10687
   A108       2.08489  -0.00002   0.00024  -0.00410  -0.00396   2.08093
   A109       2.09631  -0.00017  -0.00002  -0.00048  -0.00050   2.09581
   A110       2.09282   0.00003  -0.00020   0.00219   0.00199   2.09481
   A111       2.09405   0.00014   0.00023  -0.00171  -0.00148   2.09256
   A112       2.09662   0.00007  -0.00001   0.00043   0.00041   2.09704
   A113       2.09187  -0.00003   0.00000  -0.00004  -0.00004   2.09183
   A114       2.09469  -0.00005   0.00001  -0.00038  -0.00037   2.09432
   A115       2.09174   0.00001   0.00002  -0.00001   0.00001   2.09175
   A116       2.09537   0.00000   0.00004  -0.00049  -0.00046   2.09491
   A117       2.09607  -0.00001  -0.00006   0.00051   0.00045   2.09652
   A118       2.05011   0.00016   0.00013   0.00476   0.00463   2.05474
   A119       2.09410  -0.00008  -0.00029  -0.00023  -0.00078   2.09332
   A120       2.13827  -0.00006   0.00010  -0.00313  -0.00315   2.13513
   A121       2.08003   0.00007   0.00002   0.00011   0.00017   2.08021
   A122       2.09533  -0.00006   0.00027  -0.00299  -0.00281   2.09251
   A123       2.10782  -0.00001  -0.00029   0.00283   0.00244   2.11026
   A124       2.06504   0.00007   0.00002   0.00214   0.00215   2.06720
   A125       2.10955  -0.00006  -0.00018  -0.00050  -0.00074   2.10881
   A126       2.10859  -0.00001   0.00016  -0.00162  -0.00152   2.10707
   A127       2.07692  -0.00008  -0.00031   0.00014  -0.00018   2.07674
   A128       2.12351  -0.00001  -0.00022   0.00377   0.00355   2.12706
   A129       2.08275   0.00009   0.00052  -0.00391  -0.00339   2.07936
   A130       2.14368   0.00002   0.00026  -0.00362  -0.00338   2.14030
   A131       2.03483   0.00003  -0.00050   0.00585   0.00534   2.04017
   A132       2.10468  -0.00005   0.00024  -0.00221  -0.00199   2.10269
   A133       1.82287  -0.00001  -0.00027  -0.00032  -0.00059   1.82228
   A134       1.82066  -0.00004  -0.00021  -0.00203  -0.00224   1.81842
   A135       2.00256   0.00000   0.00037   0.00078   0.00115   2.00371
   A136       1.81972   0.00011  -0.00052   0.00175   0.00123   1.82095
   A137       1.99116   0.00010   0.00009   0.00173   0.00183   1.99299
   A138       1.98644  -0.00015   0.00039  -0.00198  -0.00159   1.98485
    D1        2.84622   0.00076   0.01426  -0.12789  -0.11365   2.73258
    D2       -0.45478   0.00008   0.00121  -0.04563  -0.04435  -0.49913
    D3        0.54157   0.00028   0.01342  -0.12781  -0.11444   0.42713
    D4       -2.75943  -0.00040   0.00038  -0.04554  -0.04513  -2.80457
    D5       -1.44981   0.00147   0.01316  -0.11686  -0.10376  -1.55357
    D6        1.53237   0.00080   0.00011  -0.03460  -0.03446   1.49791
    D7        1.17736   0.00031   0.01374  -0.01538  -0.00164   1.17573
    D8       -1.92480  -0.00023   0.01537  -0.05431  -0.03901  -1.96380
    D9       -2.92113   0.00052   0.01340  -0.01765  -0.00424  -2.92537
   D10        0.25990  -0.00002   0.01503  -0.05658  -0.04161   0.21829
   D11       -0.83410   0.00012   0.01345  -0.02226  -0.00872  -0.84282
   D12        2.34692  -0.00042   0.01508  -0.06119  -0.04609   2.30084
   D13       -0.70299  -0.00003  -0.00183   0.01192   0.01010  -0.69289
   D14        1.42518  -0.00095  -0.00242  -0.00630  -0.00873   1.41645
   D15       -2.79792  -0.00045  -0.00271   0.00596   0.00320  -2.79472
   D16       -2.90785   0.00005  -0.00332   0.00192  -0.00129  -2.90914
   D17        0.27019  -0.00072  -0.00148   0.02472   0.02330   0.29349
   D18        0.05350   0.00007  -0.00255   0.02824   0.02565   0.07915
   D19       -3.06503   0.00016  -0.00034   0.01648   0.01618  -3.04885
   D20       -0.61768  -0.00007   0.00134   0.05102   0.05235  -0.56533
   D21        2.55931  -0.00075   0.00239  -0.00320  -0.00090   2.55841
   D22        2.67489   0.00055   0.01381  -0.02745  -0.01354   2.66135
   D23       -0.43130  -0.00013   0.01486  -0.08166  -0.06680  -0.49810
   D24       -3.09345  -0.00087   0.00076  -0.04746  -0.04673  -3.14018
   D25        0.00763  -0.00032  -0.00093  -0.00740  -0.00834  -0.00071
   D26       -0.00155   0.00006  -0.00016   0.00596   0.00579   0.00424
   D27        3.13809   0.00024  -0.00049   0.01609   0.01563  -3.12946
   D28        0.78012   0.00037   0.00272  -0.02243  -0.01977   0.76035
   D29       -1.31509   0.00011   0.00254  -0.02973  -0.02720  -1.34228
   D30        2.91893  -0.00001   0.00231  -0.03219  -0.02988   2.88906
   D31       -1.30522   0.00036   0.00270  -0.01181  -0.00913  -1.31435
   D32        2.88275   0.00010   0.00252  -0.01911  -0.01655   2.86620
   D33        0.83359  -0.00002   0.00229  -0.02157  -0.01923   0.81436
   D34        2.81909   0.00034   0.00290  -0.01156  -0.00873   2.81036
   D35        0.72387   0.00008   0.00272  -0.01886  -0.01615   0.70773
   D36       -1.32529  -0.00005   0.00248  -0.02132  -0.01883  -1.34412
   D37        2.82571   0.00028   0.00108   0.00122   0.00229   2.82799
   D38        0.70811   0.00000   0.00082  -0.00994  -0.00914   0.69896
   D39       -1.31683  -0.00006   0.00070  -0.01035  -0.00965  -1.32648
   D40       -1.32369   0.00029   0.00063  -0.00224  -0.00159  -1.32527
   D41        2.84190   0.00001   0.00037  -0.01340  -0.01302   2.82888
   D42        0.81696  -0.00005   0.00024  -0.01381  -0.01353   0.80343
   D43        0.83186   0.00029   0.00121  -0.00870  -0.00750   0.82436
   D44       -1.28574   0.00001   0.00095  -0.01986  -0.01893  -1.30467
   D45        2.97251  -0.00005   0.00083  -0.02027  -0.01944   2.95306
   D46        0.84785  -0.00006   0.00156   0.01958   0.02110   0.86895
   D47        2.98204   0.00000   0.00157   0.02427   0.02579   3.00783
   D48       -1.26457  -0.00005   0.00190   0.02141   0.02327  -1.24130
   D49       -1.26018  -0.00044   0.00157   0.00832   0.00991  -1.25026
   D50        0.87401  -0.00038   0.00157   0.01301   0.01460   0.88862
   D51        2.91059  -0.00044   0.00191   0.01015   0.01208   2.92267
   D52        2.86123   0.00044   0.00187   0.02351   0.02539   2.88662
   D53       -1.28777   0.00051   0.00187   0.02819   0.03008  -1.25769
   D54        0.74881   0.00045   0.00221   0.02533   0.02756   0.77637
   D55        2.69134  -0.00025   0.00239  -0.02430  -0.02176   2.66958
   D56       -0.47367  -0.00036   0.00016  -0.01251  -0.01222  -0.48589
   D57       -1.47985   0.00001   0.00265  -0.01441  -0.01171  -1.49156
   D58        1.63833  -0.00009   0.00042  -0.00263  -0.00218   1.63615
   D59        0.57126   0.00009   0.00260  -0.01205  -0.00940   0.56186
   D60       -2.59375  -0.00002   0.00037  -0.00026   0.00014  -2.59361
   D61        3.07649  -0.00071  -0.00071  -0.09064  -0.09135   2.98514
   D62        0.95098  -0.00038   0.00041  -0.09395  -0.09354   0.85744
   D63       -1.10227  -0.00034  -0.00017  -0.09022  -0.09039  -1.19266
   D64       -1.10007  -0.00038  -0.00069  -0.07731  -0.07800  -1.17807
   D65        3.05761  -0.00004   0.00042  -0.08061  -0.08019   2.97742
   D66        1.00436  -0.00001  -0.00016  -0.07688  -0.07704   0.92732
   D67        0.94786  -0.00023  -0.00031  -0.07923  -0.07954   0.86832
   D68       -1.17765   0.00010   0.00081  -0.08253  -0.08173  -1.25937
   D69        3.05229   0.00013   0.00023  -0.07880  -0.07858   2.97371
   D70       -3.09098   0.00002   0.00146   0.02062   0.02209  -3.06889
   D71       -0.97485   0.00003   0.00125   0.02030   0.02155  -0.95330
   D72        1.07566   0.00003   0.00179   0.01944   0.02123   1.09689
   D73        1.07737   0.00006   0.00172   0.01455   0.01627   1.09364
   D74       -3.08969   0.00007   0.00151   0.01423   0.01574  -3.07395
   D75       -1.03918   0.00007   0.00204   0.01337   0.01541  -1.02377
   D76       -0.98520  -0.00010   0.00035   0.02268   0.02303  -0.96218
   D77        1.13093  -0.00010   0.00014   0.02236   0.02249   1.15342
   D78       -3.10175  -0.00010   0.00067   0.02150   0.02217  -3.07958
   D79        0.02493  -0.00057  -0.00509   0.01699   0.01209   0.03702
   D80       -3.13015  -0.00016  -0.00562   0.06295   0.05741  -3.07274
   D81       -3.09268  -0.00047  -0.00279   0.00478   0.00225  -3.09042
   D82        0.03543  -0.00006  -0.00332   0.05075   0.04757   0.08300
   D83        0.87251  -0.00025  -0.01446   0.00650  -0.00800   0.86451
   D84       -1.36097  -0.00079  -0.01419   0.01774   0.00353  -1.35744
   D85        2.90810  -0.00029  -0.01355   0.00640  -0.00718   2.90092
   D86       -2.25589  -0.00064  -0.01394  -0.03847  -0.05238  -2.30827
   D87        1.79382  -0.00118  -0.01367  -0.02723  -0.04086   1.75296
   D88       -0.22029  -0.00068  -0.01303  -0.03857  -0.05157  -0.27186
   D89        0.09334   0.00065   0.00413  -0.05812  -0.05393   0.03941
   D90       -3.00563  -0.00025   0.00629  -0.03160  -0.02543  -3.03107
   D91       -3.06022   0.00098   0.00366  -0.01745  -0.01339  -3.07361
   D92        0.12399   0.00008   0.00582   0.00906   0.01510   0.13909
   D93       -1.69460   0.00006   0.01091  -0.13764  -0.12673  -1.82133
   D94        1.45938   0.00004   0.01038  -0.13805  -0.12767   1.33170
   D95        0.43596  -0.00022   0.00965  -0.13582  -0.12617   0.30979
   D96       -2.69326  -0.00024   0.00912  -0.13623  -0.12711  -2.82037
   D97        2.47893  -0.00016   0.01007  -0.13812  -0.12804   2.35088
   D98       -0.65029  -0.00018   0.00954  -0.13853  -0.12899  -0.77927
   D99        1.20920   0.00067   0.00513   0.03084   0.03597   1.24517
   D100      -2.97423   0.00068   0.00526   0.03202   0.03727  -2.93695
   D101      -0.92775   0.00070   0.00523   0.03327   0.03849  -0.88926
   D102      -2.86043  -0.00048   0.00303   0.02404   0.02708  -2.83335
   D103      -0.76067  -0.00048   0.00316   0.02522   0.02838  -0.73229
   D104       1.28580  -0.00045   0.00313   0.02648   0.02960   1.31540
   D105      -0.83278  -0.00007   0.00361   0.02870   0.03231  -0.80046
   D106       1.26698  -0.00006   0.00374   0.02988   0.03362   1.30060
   D107      -2.96973  -0.00003   0.00371   0.03113   0.03484  -2.93489
   D108       1.85740  -0.00128  -0.00191  -0.29485  -0.29669   1.56071
   D109      -1.31541  -0.00091  -0.00295  -0.24328  -0.24628  -1.56169
   D110      -0.37614  -0.00051  -0.00094  -0.28814  -0.28904  -0.66518
   D111       2.73423  -0.00014  -0.00198  -0.23657  -0.23863   2.49560
   D112      -2.40436  -0.00094  -0.00169  -0.28713  -0.28875  -2.69311
   D113       0.70601  -0.00057  -0.00273  -0.23555  -0.23834   0.46768
   D114      -1.04186  -0.00002  -0.00096   0.01232   0.01136  -1.03049
   D115      -3.13614  -0.00002  -0.00089   0.01142   0.01054  -3.12560
   D116       1.05602  -0.00002  -0.00090   0.01164   0.01075   1.06677
   D117       3.13080   0.00002  -0.00051   0.01007   0.00956   3.14036
   D118       1.03652   0.00002  -0.00044   0.00917   0.00873   1.04525
   D119      -1.05451   0.00002  -0.00045   0.00939   0.00894  -1.04557
   D120       1.08253   0.00002  -0.00113   0.01558   0.01445   1.09698
   D121      -1.01175   0.00002  -0.00106   0.01468   0.01362  -0.99813
   D122      -3.10278   0.00002  -0.00107   0.01490   0.01383  -3.08895
   D123      -1.01753   0.00007   0.00328   0.01297   0.01625  -1.00128
   D124      -3.11074   0.00006   0.00336   0.01154   0.01490  -3.09584
   D125       1.07879   0.00006   0.00354   0.01084   0.01439   1.09318
   D126      -3.10930   0.00003   0.00380   0.00656   0.01036  -3.09894
   D127       1.08068   0.00001   0.00387   0.00514   0.00901   1.08969
   D128      -1.01298   0.00002   0.00406   0.00444   0.00850  -1.00448
   D129       1.12599  -0.00012   0.00382   0.00653   0.01036   1.13634
   D130      -0.96722  -0.00013   0.00390   0.00511   0.00901  -0.95822
   D131      -3.06088  -0.00013   0.00409   0.00441   0.00849  -3.05239
   D132       3.09530   0.00070   0.00132   0.04170   0.04287   3.13817
   D133      -0.05303  -0.00006   0.00430  -0.03942  -0.03495  -0.08798
   D134      -0.01447   0.00034   0.00239  -0.01086  -0.00853  -0.02300
   D135       3.12038  -0.00042   0.00537  -0.09198  -0.08634   3.03404
   D136      -3.10964  -0.00030  -0.00074  -0.02582  -0.02662  -3.13626
   D137       0.02649  -0.00035  -0.00173  -0.01772  -0.01955   0.00695
   D138       0.00147   0.00009  -0.00173   0.02432   0.02275   0.02421
   D139       3.13760   0.00004  -0.00272   0.03242   0.02983  -3.11576
   D140      -3.12609  -0.00003  -0.00075   0.00066  -0.00008  -3.12617
   D141       0.01260   0.00000  -0.00072   0.00610   0.00538   0.01798
   D142       0.00322  -0.00001  -0.00022   0.00108   0.00086   0.00408
   D143      -3.14128   0.00002  -0.00019   0.00651   0.00632  -3.13496
   D144       3.12933   0.00001   0.00044   0.00013   0.00057   3.12990
   D145      -0.01369   0.00001   0.00063  -0.00253  -0.00191  -0.01560
   D146      -0.00004   0.00000  -0.00008  -0.00031  -0.00039  -0.00043
   D147       3.14013   0.00000   0.00010  -0.00297  -0.00287   3.13726
   D148      -3.08804  -0.00117  -0.00094  -0.05493  -0.05600   3.13915
   D149       0.01822  -0.00051  -0.00199  -0.00081  -0.00284   0.01538
   D150       0.06036  -0.00040  -0.00394   0.02711   0.02330   0.08366
   D151      -3.11656   0.00025  -0.00499   0.08122   0.07645  -3.04011
   D152       0.00773  -0.00033   0.00066  -0.02623  -0.02560  -0.01787
   D153      -3.13758  -0.00007  -0.00043   0.00283   0.00235  -3.13524
   D154      -3.12835  -0.00028   0.00167  -0.03443  -0.03273   3.12210
   D155       0.00952  -0.00002   0.00058  -0.00538  -0.00479   0.00473
   D156      -0.00381   0.00002   0.00039  -0.00163  -0.00124  -0.00504
   D157       3.13294   0.00006   0.00067   0.00099   0.00167   3.13461
   D158       3.14069  -0.00002   0.00036  -0.00706  -0.00670   3.13399
   D159      -0.00575   0.00003   0.00065  -0.00445  -0.00380  -0.00954
   D160      -0.00256   0.00001   0.00021   0.00009   0.00030  -0.00226
   D161       3.14017   0.00000   0.00039  -0.00379  -0.00341   3.13676
   D162       3.14046   0.00001   0.00002   0.00276   0.00279  -3.13993
   D163       0.00001   0.00000   0.00020  -0.00112  -0.00092  -0.00090
   D164       3.09790   0.00094  -0.00013   0.05222   0.05207  -3.13322
   D165      -0.03673   0.00068   0.00038   0.03584   0.03615  -0.00059
   D166      -0.00910   0.00028   0.00092  -0.00092   0.00008  -0.00902
   D167       3.13945   0.00001   0.00143  -0.01730  -0.01584   3.12361
   D168      -0.00380   0.00014  -0.00027   0.01446   0.01416   0.01036
   D169       3.13091   0.00040  -0.00078   0.03068   0.02987  -3.12240
   D170       3.14149  -0.00012   0.00082  -0.01447  -0.01367   3.12782
   D171      -0.00698   0.00014   0.00031   0.00174   0.00203  -0.00494
   D172       0.00119  -0.00001  -0.00026   0.00139   0.00113   0.00232
   D173       3.14129   0.00001  -0.00043   0.00505   0.00462  -3.13728
   D174      -3.13556  -0.00005  -0.00054  -0.00124  -0.00178  -3.13734
   D175       0.00454  -0.00004  -0.00072   0.00242   0.00170   0.00625
   D176       0.00199  -0.00001  -0.00004  -0.00063  -0.00067   0.00132
   D177      -3.13811  -0.00002   0.00013  -0.00429  -0.00415   3.14092
   D178      -3.14075   0.00000  -0.00022   0.00326   0.00305  -3.13770
   D179       0.00234  -0.00001  -0.00005  -0.00040  -0.00044   0.00190
   D180       3.09041   0.00085  -0.00043   0.04267   0.04216   3.13257
   D181      -0.05421   0.00057  -0.00058   0.02433   0.02370  -0.03051
   D182      -0.00969   0.00028   0.00129   0.00151   0.00282  -0.00686
   D183       3.12888  -0.00001   0.00114  -0.01683  -0.01564   3.11325
   D184       0.00539   0.00003  -0.00053   0.00588   0.00532   0.01071
   D185      -3.13474  -0.00021   0.00009  -0.01177  -0.01171   3.13673
   D186      -3.13315   0.00032  -0.00038   0.02436   0.02398  -3.10917
   D187       0.00989   0.00007   0.00024   0.00671   0.00695   0.01685
   D188       0.00028  -0.00028  -0.00049  -0.00720  -0.00768  -0.00741
   D189       3.13976  -0.00038  -0.00049  -0.01254  -0.01303   3.12673
   D190       3.14041  -0.00003  -0.00111   0.01044   0.00933  -3.13344
   D191      -0.00329  -0.00013  -0.00111   0.00511   0.00398   0.00070
   D192      -0.00235   0.00024   0.00088   0.00133   0.00222  -0.00013
   D193       3.14127   0.00005   0.00122  -0.00920  -0.00796   3.13331
   D194       3.14130   0.00034   0.00088   0.00654   0.00741  -3.13447
   D195       0.00173   0.00015   0.00122  -0.00400  -0.00278  -0.00104
   D196      -0.02149   0.00006   0.00007   0.00567   0.00574  -0.01575
   D197       2.08073   0.00012   0.00008   0.00723   0.00730   2.08803
   D198      -2.11698   0.00023  -0.00025   0.00936   0.00911  -2.10787
   D199       3.11799  -0.00005   0.00007   0.00032   0.00039   3.11837
   D200      -1.06298   0.00002   0.00008   0.00188   0.00196  -1.06102
   D201       1.02250   0.00013  -0.00025   0.00401   0.00376   1.02626
         Item               Value     Threshold  Converged?
 Maximum Force            0.002597     0.000450     NO 
 RMS     Force            0.000428     0.000300     NO 
 Maximum Displacement     2.221984     0.001800     NO 
 RMS     Displacement     0.558654     0.001200     NO 
 Predicted change in Energy=-1.525136D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.091069   -3.307446   -0.986101
      2          9           0       -5.000305    2.798723   -1.180807
      3          9           0       -6.635210    1.560662   -0.472482
      4          9           0       -5.143607    2.295080    0.922992
      5          8           0        4.229632    1.296371    0.604167
      6          8           0        1.947988   -1.265626   -1.803372
      7          8           0        4.781052   -0.325851    1.930132
      8          8           0       -2.976897   -4.311802   -1.416513
      9          8           0       -1.019942   -3.012029   -1.848464
     10          7           0       -1.642165   -3.595302    0.528481
     11          7           0       -3.936858   -1.752203    0.148115
     12          6           0        3.308425    1.879856   -0.339543
     13          6           0        2.995624    0.933075   -1.498410
     14          6           0        2.019598    2.212023    0.440983
     15          6           0        4.000658    3.158961   -0.856056
     16          6           0        2.755427   -0.465003   -1.037276
     17          6           0        3.322700   -0.957793    0.096954
     18          6           0        1.111438    3.206551   -0.262924
     19          6           0        3.194952   -2.358530    0.610409
     20          6           0        5.428097    2.947582   -1.319401
     21          6           0        4.109740   -0.038027    0.934386
     22          6           0        3.485056   -3.415590   -0.458005
     23          6           0        1.864669   -2.560862    1.274681
     24          6           0       -0.204878    3.325875    0.424643
     25          6           0        6.068065    4.253940   -1.712505
     26          6           0        4.952270   -3.468343   -0.806157
     27          6           0        0.746409   -2.985554    0.560441
     28          6           0        1.762231   -2.287254    2.646654
     29          6           0       -1.348790    2.725207   -0.112891
     30          6           0       -0.311461    4.056171    1.614783
     31          6           0       -0.487479   -3.168772    1.220776
     32          6           0        0.552202   -2.466313    3.304554
     33          6           0       -0.572830   -2.897059    2.608325
     34          6           0       -2.580500    2.856483    0.526255
     35          6           0       -1.542225    4.182616    2.254318
     36          6           0       -2.678724    3.583951    1.711103
     37          6           0       -2.996675   -1.819562   -0.829312
     38          6           0       -2.740631   -0.748087   -1.700409
     39          6           0       -3.483265    0.433177   -1.567702
     40          6           0       -4.444830    0.503328   -0.560803
     41          6           0       -4.640736   -0.618005    0.279635
     42          6           0       -5.283026    1.755913   -0.334363
     43          1           0        3.854328    0.918685   -2.228058
     44          1           0        2.092307    1.325989   -2.038586
     45          1           0        2.309529    2.620275    1.447890
     46          1           0        1.460619    1.256205    0.617389
     47          1           0        3.382612    3.572334   -1.697912
     48          1           0        4.003208    3.914196   -0.027052
     49          1           0        0.953571    2.894272   -1.330102
     50          1           0        1.606503    4.218591   -0.283234
     51          1           0        3.986776   -2.494043    1.415450
     52          1           0        6.021246    2.468327   -0.493774
     53          1           0        5.453459    2.243489   -2.194314
     54          1           0        3.164137   -4.419345   -0.068708
     55          1           0        2.881993   -3.206987   -1.381783
     56          1           0        5.493486    4.747456   -2.534790
     57          1           0        7.113507    4.079371   -2.067124
     58          1           0        6.104519    4.954082   -0.841803
     59          1           0        1.702650   -0.782550   -2.607620
     60          1           0        5.315355   -2.470389   -1.156232
     61          1           0        5.126931   -4.213487   -1.620331
     62          1           0        5.564360   -3.765989    0.081283
     63          1           0        0.822432   -3.096513   -0.535777
     64          1           0        2.645268   -1.928457    3.198944
     65          1           0       -1.273602    2.144439   -1.043864
     66          1           0        0.585000    4.527480    2.044834
     67          1           0        0.473544   -2.245002    4.379938
     68          1           0       -1.526341   -3.014657    3.147017
     69          1           0       -3.478810    2.386480    0.094200
     70          1           0       -1.616275    4.754123    3.191098
     71          1           0       -3.649957    3.683548    2.216709
     72          1           0       -2.271058   -4.087679    1.128791
     73          1           0       -1.948417   -0.836931   -2.463551
     74          1           0       -3.301633    1.292273   -2.233708
     75          1           0       -5.392602   -0.586337    1.092419
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0945831      0.0602407      0.0437530
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2880.7364873984 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.408027008692     A.U. after   17 cycles
             Convg  =    0.4550D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.002335516    0.001444263   -0.000403825
      2        9           0.006002998   -0.004978563   -0.007979646
      3        9          -0.000439466    0.000527261    0.000218674
      4        9           0.022023409   -0.010705844    0.009554747
      5        8          -0.000078014   -0.000649606    0.000255321
      6        8          -0.002142026    0.000415185    0.000615501
      7        8           0.001338147   -0.003082342   -0.002810154
      8        8          -0.003316353   -0.001969967    0.001260664
      9        8           0.000579179   -0.000580995   -0.000173377
     10        7          -0.001331482    0.005905525    0.002081637
     11        7          -0.000365010   -0.001200976   -0.001509721
     12        6          -0.001559111   -0.002951619    0.001322504
     13        6          -0.000326408    0.001039340   -0.000712717
     14        6          -0.002275545   -0.001347448   -0.002604959
     15        6           0.003600003    0.002509720    0.002430819
     16        6           0.000171111    0.001548073    0.002709828
     17        6           0.002115329   -0.004378863   -0.001866762
     18        6          -0.002372576    0.001434768    0.000697512
     19        6          -0.001759311    0.004344544   -0.001542924
     20        6           0.002150568    0.000908346    0.000519249
     21        6          -0.001924401    0.002982650   -0.003577844
     22        6          -0.000911077   -0.002036683    0.001275096
     23        6          -0.002803421   -0.001718997    0.002466066
     24        6          -0.000273071    0.000612186    0.000275725
     25        6          -0.000513962   -0.000800488   -0.000395346
     26        6          -0.000418279   -0.000482834    0.000227253
     27        6           0.002141820   -0.003749668   -0.000957053
     28        6          -0.001170298    0.003488844   -0.001445261
     29        6          -0.002246594    0.000493096    0.000036566
     30        6          -0.000649483    0.000625484   -0.000306041
     31        6          -0.000073934   -0.005662362    0.002449313
     32        6           0.002134630   -0.001981292   -0.000578937
     33        6           0.001832109    0.001773318   -0.003255596
     34        6          -0.016649197    0.003168540    0.001958941
     35        6          -0.000337648   -0.000025827    0.000496608
     36        6          -0.002091835   -0.000242509    0.000976861
     37        6           0.000901755   -0.005077559    0.001452907
     38        6           0.000342365   -0.001493255    0.001088605
     39        6           0.001288151    0.001727945    0.000403528
     40        6           0.006364667    0.004711258   -0.001626794
     41        6          -0.001205885    0.003236921   -0.001792034
     42        6           0.019358180   -0.001088924   -0.003740207
     43        1           0.000775634   -0.000775772    0.001191999
     44        1          -0.000221328    0.000902965   -0.000661243
     45        1           0.000099701    0.000387359   -0.001623746
     46        1           0.000129608    0.000533070    0.000396913
     47        1           0.000317856    0.001112038    0.001299652
     48        1           0.000742284   -0.000076777    0.000832766
     49        1          -0.000193352   -0.000202787    0.000320734
     50        1           0.001155698    0.001329544    0.000154216
     51        1          -0.000214030   -0.000390894   -0.000992231
     52        1           0.000570536   -0.000510181   -0.000164266
     53        1           0.000007236   -0.000855307    0.000742586
     54        1          -0.000200906   -0.001375001    0.000106337
     55        1          -0.000326187    0.000671438    0.000824082
     56        1          -0.000192844    0.000438355    0.000530425
     57        1           0.000462195   -0.000376837    0.000161269
     58        1           0.000236029    0.000364698   -0.000399258
     59        1          -0.000169873    0.000087876    0.000414765
     60        1           0.000984083    0.000240002    0.000332919
     61        1           0.000067285   -0.000379361    0.000327436
     62        1           0.000690845   -0.000482262   -0.000513362
     63        1           0.000157647    0.003099960   -0.000251794
     64        1          -0.000302834    0.000210934    0.000060615
     65        1           0.000393423   -0.000145084   -0.000348437
     66        1          -0.000083344   -0.000091517    0.000001246
     67        1           0.000286173    0.000392580    0.000173002
     68        1           0.000019698    0.000948352   -0.000725330
     69        1          -0.034787678    0.009276014    0.001011881
     70        1          -0.000024107   -0.000229477    0.000060352
     71        1           0.000629931   -0.000450071    0.000059706
     72        1           0.000534629   -0.000703453    0.000414576
     73        1           0.000811218   -0.000508999   -0.000412099
     74        1           0.000250027   -0.000023525   -0.000182155
     75        1          -0.000050799    0.000891478   -0.000638285
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034787678 RMS     0.003851523

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.254362527 RMS     0.043463280
 Search for a local minimum.
 Step number  12 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    8   10   11   12    9
 DE=  2.76D-02 DEPred=-1.53D-03 R=-1.81D+01
 Trust test=-1.81D+01 RLast= 9.25D-01 DXMaxT set to 4.27D-01
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.96075.
 Iteration  1 RMS(Cart)=  0.34408403 RMS(Int)=  0.01517843
 Iteration  2 RMS(Cart)=  0.13868848 RMS(Int)=  0.00094681
 Iteration  3 RMS(Cart)=  0.00383915 RMS(Int)=  0.00000780
 Iteration  4 RMS(Cart)=  0.00000319 RMS(Int)=  0.00000775
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000775
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.65819  -0.00396  -0.01213   0.00000  -0.01213   2.64606
    R2        2.65791  -0.00046  -0.00742   0.00000  -0.00742   2.65049
    R3        3.03437   0.01933   0.00486   0.00000   0.00486   3.03923
    R4        3.30486   0.01505   0.01105   0.00000   0.01105   3.31592
    R5        2.59371   0.00502   0.00185   0.00000   0.00185   2.59557
    R6        2.59492  -0.00062   0.00061   0.00000   0.00061   2.59553
    R7        2.59869   0.00457  -0.00100   0.00000  -0.00100   2.59768
    R8        2.72518  -0.05031  -0.00237   0.00000  -0.00238   2.72280
    R9        2.60757  -0.02727  -0.00536   0.00000  -0.00536   2.60221
   R10        2.59096  -0.00229  -0.00132   0.00000  -0.00132   2.58964
   R11        1.83252  -0.00041  -0.00064   0.00000  -0.00064   1.83188
   R12        2.33365  -0.00405  -0.00131   0.00000  -0.00131   2.33233
   R13        2.66880   0.05015  -0.00415   0.00000  -0.00415   2.66465
   R14        1.88813   0.00065   0.00249   0.00000   0.00249   1.89062
   R15        2.56603  -0.00308  -0.00505   0.00000  -0.00505   2.56097
   R16        2.53473  -0.02682  -0.00424   0.00000  -0.00424   2.53050
   R17        2.88900   0.03175   0.00119   0.00000   0.00119   2.89020
   R18        2.91571  -0.04364  -0.01562   0.00000  -0.01562   2.90010
   R19        2.91660  -0.00942  -0.01925   0.00000  -0.01925   2.89736
   R20        2.81877   0.03983   0.00068   0.00000   0.00068   2.81945
   R21        2.12959  -0.00160  -0.00436   0.00000  -0.00436   2.12523
   R22        2.12302  -0.00037  -0.00133   0.00000  -0.00133   2.12170
   R23        2.87172  -0.02846  -0.01017   0.00000  -0.01017   2.86154
   R24        2.12507  -0.00151  -0.00214   0.00000  -0.00214   2.12294
   R25        2.11882   0.00046   0.00209   0.00000   0.00209   2.12091
   R26        2.86401  -0.00277  -0.00420   0.00000  -0.00420   2.85981
   R27        2.12254  -0.00148  -0.00381   0.00000  -0.00381   2.11873
   R28        2.11922   0.00029   0.00305   0.00000   0.00305   2.12227
   R29        2.57108   0.00666  -0.01015   0.00000  -0.01015   2.56093
   R30        2.82956   0.01665  -0.00014   0.00000  -0.00014   2.82942
   R31        2.78162   0.00932  -0.00057   0.00000  -0.00057   2.78105
   R32        2.81542  -0.04411  -0.00015   0.00000  -0.00015   2.81527
   R33        2.12231  -0.00041  -0.00032   0.00000  -0.00032   2.12199
   R34        2.12938  -0.00170  -0.00617   0.00000  -0.00617   2.12322
   R35        2.89261  -0.00452  -0.01636   0.00000  -0.01636   2.87624
   R36        2.83575   0.04816   0.00551   0.00000   0.00551   2.84126
   R37        2.14917  -0.00072   0.00065   0.00000   0.00065   2.14983
   R38        2.84757   0.00023   0.00222   0.00000   0.00222   2.84979
   R39        2.12388  -0.00058  -0.00166   0.00000  -0.00166   2.12222
   R40        2.12278  -0.00105  -0.00381   0.00000  -0.00381   2.11897
   R41        2.85136  -0.00176  -0.00229   0.00000  -0.00229   2.84907
   R42        2.12295  -0.00088   0.00027   0.00000   0.00027   2.12322
   R43        2.12169  -0.00106  -0.00203   0.00000  -0.00203   2.11966
   R44        2.63277   0.03538   0.00540   0.00000   0.00539   2.63816
   R45        2.65079  -0.00310  -0.00143   0.00000  -0.00143   2.64936
   R46        2.64445  -0.04194  -0.00030   0.00000  -0.00030   2.64416
   R47        2.64638   0.00225  -0.00094   0.00000  -0.00094   2.64544
   R48        2.11265  -0.00071  -0.00228   0.00000  -0.00228   2.11037
   R49        2.11208  -0.00062  -0.00176   0.00000  -0.00176   2.11032
   R50        2.11248  -0.00059  -0.00194   0.00000  -0.00194   2.11054
   R51        2.11303  -0.00097  -0.00320   0.00000  -0.00320   2.10983
   R52        2.11162  -0.00047  -0.00101   0.00000  -0.00101   2.11060
   R53        2.11345  -0.00090  -0.00294   0.00000  -0.00294   2.11051
   R54        2.66719   0.02846   0.00210   0.00000   0.00210   2.66928
   R55        2.08709   0.00098   0.00054   0.00000   0.00054   2.08762
   R56        2.62465   0.02080   0.00438   0.00000   0.00438   2.62904
   R57        2.08172   0.00031   0.00216   0.00000   0.00216   2.08388
   R58        2.63402  -0.03198   0.00067   0.00000   0.00067   2.63469
   R59        2.07840   0.00029  -0.00016   0.00000  -0.00016   2.07824
   R60        2.63193  -0.00898   0.00229   0.00000   0.00229   2.63422
   R61        2.07932   0.00008   0.00006   0.00000   0.00006   2.07937
   R62        2.67675  -0.00386  -0.01094   0.00000  -0.01094   2.66581
   R63        2.62935   0.01941   0.00035   0.00000   0.00036   2.62971
   R64        2.08009   0.00001   0.00047   0.00000   0.00047   2.08056
   R65        2.08145  -0.00073  -0.00156   0.00000  -0.00156   2.07989
   R66        2.63393  -0.00042   0.00198   0.00000   0.00198   2.63591
   R67        2.08259  -0.03324  -0.00332   0.00000  -0.00332   2.07927
   R68        2.63555  -0.01114   0.00075   0.00000   0.00075   2.63630
   R69        2.07841   0.00019   0.00059   0.00000   0.00059   2.07900
   R70        2.07771   0.00072   0.00088   0.00000   0.00088   2.07859
   R71        2.65399   0.00397  -0.00117   0.00000  -0.00117   2.65282
   R72        2.64865   0.03414  -0.00171   0.00000  -0.00171   2.64694
   R73        2.08546  -0.00041  -0.00005   0.00000  -0.00005   2.08541
   R74        2.63437   0.02857  -0.00217   0.00000  -0.00217   2.63220
   R75        2.08265   0.00002  -0.00004   0.00000  -0.00004   2.08260
   R76        2.67388  -0.02438  -0.00122   0.00000  -0.00122   2.67266
   R77        2.88009   0.01871  -0.00191   0.00000  -0.00191   2.87818
   R78        2.09318  -0.00089  -0.00174   0.00000  -0.00174   2.09145
    A1        2.02856   0.01537   0.01120   0.00000   0.01120   2.03976
    A2        1.91418  -0.03277  -0.00908   0.00000  -0.00909   1.90509
    A3        1.88472  -0.15649  -0.01967   0.00000  -0.01967   1.86505
    A4        1.98567  -0.03434  -0.00635   0.00000  -0.00634   1.97933
    A5        1.84484   0.06907  -0.00142   0.00000  -0.00142   1.84342
    A6        1.78515   0.15301   0.02690   0.00000   0.02690   1.81205
    A7        2.08561   0.00891  -0.01091   0.00000  -0.01090   2.07471
    A8        1.89812  -0.00035  -0.00818   0.00000  -0.00818   1.88994
    A9        2.26115   0.17012  -0.01186   0.00000  -0.01180   2.24936
   A10        2.07042  -0.09059  -0.00556   0.00000  -0.00550   2.06491
   A11        1.94866  -0.07410   0.00577   0.00000   0.00583   1.95449
   A12        2.06675   0.03009  -0.00447   0.00000  -0.00447   2.06227
   A13        1.95647  -0.01968  -0.00744   0.00000  -0.00743   1.94903
   A14        1.86466  -0.02132   0.00432   0.00000   0.00432   1.86898
   A15        1.84192   0.02229  -0.00602   0.00000  -0.00602   1.83590
   A16        1.92397   0.07792   0.01451   0.00000   0.01451   1.93848
   A17        1.92980  -0.01242   0.00330   0.00000   0.00330   1.93309
   A18        1.94499  -0.05141  -0.00998   0.00000  -0.00997   1.93502
   A19        1.95958   0.04183  -0.00053   0.00000  -0.00052   1.95906
   A20        1.92069  -0.02524  -0.00583   0.00000  -0.00583   1.91486
   A21        1.88851   0.00227   0.00752   0.00000   0.00751   1.89602
   A22        1.88693  -0.02931  -0.00176   0.00000  -0.00176   1.88517
   A23        1.92513   0.00395   0.00280   0.00000   0.00280   1.92794
   A24        1.88161   0.00517  -0.00243   0.00000  -0.00243   1.87917
   A25        1.98861  -0.03594  -0.00021   0.00000  -0.00021   1.98840
   A26        1.89204  -0.00488  -0.00793   0.00000  -0.00793   1.88411
   A27        1.88862   0.02621   0.00485   0.00000   0.00485   1.89348
   A28        1.90841  -0.00261  -0.00335   0.00000  -0.00335   1.90506
   A29        1.91011   0.02393   0.00533   0.00000   0.00534   1.91544
   A30        1.87249  -0.00525   0.00130   0.00000   0.00130   1.87379
   A31        1.99233  -0.00160  -0.00278   0.00000  -0.00278   1.98955
   A32        1.88499  -0.00006  -0.00336   0.00000  -0.00336   1.88163
   A33        1.88784  -0.00021  -0.00476   0.00000  -0.00476   1.88308
   A34        1.91818   0.00081  -0.00014   0.00000  -0.00014   1.91804
   A35        1.89419   0.00112   0.00489   0.00000   0.00489   1.89908
   A36        1.88332  -0.00003   0.00660   0.00000   0.00660   1.88992
   A37        2.05942   0.01816  -0.00345   0.00000  -0.00345   2.05596
   A38        2.09422   0.01784   0.00741   0.00000   0.00740   2.10162
   A39        2.12947  -0.03617  -0.00427   0.00000  -0.00426   2.12521
   A40        2.20077   0.15007   0.01074   0.00000   0.01074   2.21152
   A41        2.06110  -0.01072  -0.00395   0.00000  -0.00392   2.05717
   A42        2.02091  -0.13783  -0.00649   0.00000  -0.00649   2.01442
   A43        1.94620  -0.02309  -0.00850   0.00000  -0.00850   1.93770
   A44        1.92003   0.00794   0.00124   0.00000   0.00124   1.92127
   A45        1.91089   0.00442   0.00388   0.00000   0.00388   1.91477
   A46        1.91410   0.02327  -0.00059   0.00000  -0.00059   1.91351
   A47        1.90134  -0.00887   0.00293   0.00000   0.00293   1.90427
   A48        1.86958  -0.00304   0.00146   0.00000   0.00146   1.87105
   A49        1.97197  -0.04995  -0.00002   0.00000  -0.00002   1.97195
   A50        1.93217   0.25436  -0.00512   0.00000  -0.00512   1.92705
   A51        1.87004  -0.08971   0.00024   0.00000   0.00024   1.87028
   A52        1.96479  -0.16754   0.01073   0.00000   0.01073   1.97551
   A53        1.85442   0.05683   0.00158   0.00000   0.00157   1.85600
   A54        1.86272  -0.00939  -0.00820   0.00000  -0.00820   1.85452
   A55        1.93783  -0.00014  -0.00162   0.00000  -0.00162   1.93620
   A56        1.90917  -0.00030  -0.00283   0.00000  -0.00283   1.90634
   A57        1.92495  -0.00019  -0.00228   0.00000  -0.00228   1.92267
   A58        1.91471   0.00035   0.00221   0.00000   0.00221   1.91692
   A59        1.90775   0.00020   0.00061   0.00000   0.00061   1.90836
   A60        1.86812   0.00009   0.00414   0.00000   0.00414   1.87226
   A61        1.95101  -0.02128  -0.00785   0.00000  -0.00786   1.94316
   A62        2.11130   0.03466   0.00849   0.00000   0.00850   2.11981
   A63        2.21901  -0.01723   0.00029   0.00000   0.00029   2.21929
   A64        1.94925  -0.00016   0.00099   0.00000   0.00099   1.95024
   A65        1.89758  -0.00086  -0.00793   0.00000  -0.00793   1.88965
   A66        1.92217   0.00049   0.00666   0.00000   0.00666   1.92883
   A67        1.90339   0.00079   0.00301   0.00000   0.00301   1.90640
   A68        1.91660  -0.00016  -0.00255   0.00000  -0.00255   1.91405
   A69        1.87306  -0.00010  -0.00031   0.00000  -0.00031   1.87275
   A70        2.12435  -0.02595   0.01053   0.00000   0.01056   2.13491
   A71        2.06167   0.04777  -0.00596   0.00000  -0.00594   2.05573
   A72        2.09701  -0.02048  -0.00492   0.00000  -0.00492   2.09209
   A73        2.10665   0.00427  -0.00379   0.00000  -0.00379   2.10286
   A74        2.09580  -0.01954   0.00111   0.00000   0.00111   2.09691
   A75        2.08068   0.01527   0.00269   0.00000   0.00269   2.08337
   A76        1.93510  -0.00002  -0.00101   0.00000  -0.00101   1.93409
   A77        1.92263  -0.00004  -0.00078   0.00000  -0.00078   1.92185
   A78        1.93225   0.00001  -0.00056   0.00000  -0.00056   1.93168
   A79        1.89264   0.00000   0.00011   0.00000   0.00011   1.89276
   A80        1.88932   0.00003   0.00145   0.00000   0.00145   1.89077
   A81        1.89068   0.00002   0.00088   0.00000   0.00088   1.89156
   A82        1.93562  -0.00047  -0.00466   0.00000  -0.00466   1.93096
   A83        1.92136  -0.00010  -0.00153   0.00000  -0.00153   1.91983
   A84        1.93735  -0.00045  -0.00337   0.00000  -0.00337   1.93398
   A85        1.89260   0.00029   0.00196   0.00000   0.00196   1.89456
   A86        1.88414   0.00051   0.00629   0.00000   0.00629   1.89043
   A87        1.89140   0.00028   0.00166   0.00000   0.00166   1.89306
   A88        2.09603   0.03016   0.00193   0.00000   0.00195   2.09798
   A89        2.07627  -0.01085   0.00929   0.00000   0.00935   2.08562
   A90        2.10773  -0.01030  -0.00820   0.00000  -0.00815   2.09959
   A91        2.09644  -0.00599  -0.00018   0.00000  -0.00018   2.09626
   A92        2.08904   0.00279  -0.00552   0.00000  -0.00552   2.08352
   A93        2.09771   0.00323   0.00567   0.00000   0.00567   2.10338
   A94        2.10108  -0.01768  -0.00162   0.00000  -0.00162   2.09946
   A95        2.08969   0.00925   0.00198   0.00000   0.00198   2.09167
   A96        2.09241   0.00843  -0.00036   0.00000  -0.00036   2.09205
   A97        2.10000   0.00063  -0.00109   0.00000  -0.00109   2.09891
   A98        2.08693  -0.00027   0.00341   0.00000   0.00341   2.09034
   A99        2.09625  -0.00036  -0.00231   0.00000  -0.00231   2.09394
   A100       2.12308  -0.00588  -0.00630   0.00000  -0.00627   2.11682
   A101       2.08158   0.03153   0.00323   0.00000   0.00326   2.08484
   A102       2.07839  -0.02415   0.00258   0.00000   0.00257   2.08096
   A103       2.10287   0.01915   0.00281   0.00000   0.00282   2.10569
   A104       2.09337  -0.00885  -0.00070   0.00000  -0.00069   2.09267
   A105       2.08670  -0.00926  -0.00189   0.00000  -0.00189   2.08481
   A106       2.09535   0.00055  -0.00203   0.00000  -0.00203   2.09332
   A107       2.10687  -0.00130  -0.00252   0.00000  -0.00251   2.10436
   A108       2.08093   0.00098   0.00455   0.00000   0.00455   2.08548
   A109       2.09581   0.02204   0.00040   0.00000   0.00040   2.09621
   A110       2.09481  -0.02547  -0.00254   0.00000  -0.00254   2.09227
   A111       2.09256   0.00343   0.00213   0.00000   0.00213   2.09470
   A112       2.09704  -0.01382  -0.00043   0.00000  -0.00043   2.09660
   A113       2.09183   0.00697   0.00003   0.00000   0.00003   2.09186
   A114       2.09432   0.00685   0.00040   0.00000   0.00040   2.09472
   A115       2.09175  -0.00643   0.00006   0.00000   0.00006   2.09181
   A116       2.09491   0.00296   0.00056   0.00000   0.00056   2.09547
   A117       2.09652   0.00348  -0.00062   0.00000  -0.00062   2.09590
   A118       2.05474  -0.11102  -0.00405   0.00000  -0.00404   2.05070
   A119       2.09332   0.12108  -0.00017   0.00000  -0.00016   2.09316
   A120       2.13513  -0.01019   0.00335   0.00000   0.00335   2.13848
   A121       2.08021  -0.01853  -0.00009   0.00000  -0.00009   2.08012
   A122       2.09251   0.00937   0.00355   0.00000   0.00355   2.09606
   A123       2.11026   0.00985  -0.00327   0.00000  -0.00326   2.10700
   A124       2.06720   0.00804  -0.00202   0.00000  -0.00202   2.06518
   A125       2.10881  -0.00364   0.00016   0.00000   0.00016   2.10897
   A126       2.10707  -0.00398   0.00196   0.00000   0.00196   2.10903
   A127       2.07674  -0.00887  -0.00079   0.00000  -0.00079   2.07595
   A128       2.12706   0.04647  -0.00409   0.00000  -0.00409   2.12298
   A129       2.07936  -0.03752   0.00490   0.00000   0.00490   2.08425
   A130       2.14030  -0.00050   0.00406   0.00000   0.00406   2.14436
   A131       2.04017  -0.00013  -0.00669   0.00000  -0.00669   2.03348
   A132       2.10269   0.00080   0.00265   0.00000   0.00265   2.10534
   A133       1.82228  -0.00517  -0.00027   0.00000  -0.00027   1.82201
   A134       1.81842   0.00364   0.00149   0.00000   0.00149   1.81991
   A135       2.00371   0.00729   0.00006   0.00000   0.00007   2.00377
   A136       1.82095  -0.01684  -0.00281   0.00000  -0.00281   1.81814
   A137       1.99299  -0.01347  -0.00146   0.00000  -0.00146   1.99153
   A138       1.98485   0.02206   0.00275   0.00000   0.00275   1.98760
    D1        2.73258  -0.11440   0.15390   0.00000   0.15391   2.88649
    D2       -0.49913  -0.03699   0.04641   0.00000   0.04641  -0.45272
    D3        0.42713  -0.07572   0.15204   0.00000   0.15205   0.57918
    D4       -2.80457   0.00170   0.04455   0.00000   0.04454  -2.76002
    D5       -1.55357  -0.23002   0.14096   0.00000   0.14096  -1.41261
    D6        1.49791  -0.15261   0.03347   0.00000   0.03346   1.53137
    D7        1.17573  -0.04014   0.04466   0.00000   0.04466   1.22038
    D8       -1.96380   0.02671   0.08569   0.00000   0.08569  -1.87811
    D9       -2.92537  -0.07009   0.04609   0.00000   0.04609  -2.87928
   D10        0.21829  -0.00325   0.08712   0.00000   0.08712   0.30541
   D11       -0.84282  -0.01222   0.05055   0.00000   0.05055  -0.79228
   D12        2.30084   0.05463   0.09158   0.00000   0.09158   2.39242
   D13       -0.69289   0.01031  -0.01545   0.00000  -0.01546  -0.70834
   D14        1.41645   0.08069   0.00081   0.00000   0.00081   1.41727
   D15       -2.79472   0.02232  -0.01157   0.00000  -0.01157  -2.80629
   D16       -2.90914  -0.01352  -0.00919   0.00000  -0.00920  -2.91833
   D17        0.29349   0.05040  -0.02703   0.00000  -0.02703   0.26646
   D18        0.07915  -0.00690  -0.03264   0.00000  -0.03264   0.04651
   D19       -3.04885   0.00686  -0.01661   0.00000  -0.01661  -3.06547
   D20       -0.56533  -0.07963  -0.04609   0.00000  -0.04609  -0.61142
   D21        2.55841   0.01894   0.00836   0.00000   0.00837   2.56678
   D22        2.66135  -0.15100   0.05633   0.00000   0.05632   2.71767
   D23       -0.49810  -0.05243   0.11078   0.00000   0.11078  -0.38732
   D24       -3.14018   0.09705   0.04727   0.00000   0.04727  -3.09292
   D25       -0.00071   0.02866   0.00508   0.00000   0.00508   0.00437
   D26        0.00424   0.00090  -0.00607   0.00000  -0.00607  -0.00183
   D27       -3.12946  -0.02424  -0.01654   0.00000  -0.01654   3.13718
   D28        0.76035  -0.03190   0.02754   0.00000   0.02754   0.78789
   D29       -1.34228  -0.00509   0.03410   0.00000   0.03410  -1.30818
   D30        2.88906   0.00154   0.03595   0.00000   0.03595   2.92501
   D31       -1.31435  -0.04437   0.01724   0.00000   0.01724  -1.29711
   D32        2.86620  -0.01756   0.02381   0.00000   0.02380   2.89001
   D33        0.81436  -0.01093   0.02565   0.00000   0.02565   0.84001
   D34        2.81036  -0.02458   0.01747   0.00000   0.01747   2.82783
   D35        0.70773   0.00223   0.02403   0.00000   0.02403   0.73176
   D36       -1.34412   0.00886   0.02588   0.00000   0.02588  -1.31824
   D37        2.82799  -0.03676   0.00118   0.00000   0.00118   2.82918
   D38        0.69896  -0.00577   0.01135   0.00000   0.01135   0.71031
   D39       -1.32648  -0.01092   0.01146   0.00000   0.01146  -1.31502
   D40       -1.32527  -0.02823   0.00349   0.00000   0.00349  -1.32179
   D41        2.82888   0.00276   0.01365   0.00000   0.01365   2.84253
   D42        0.80343  -0.00239   0.01377   0.00000   0.01377   0.81720
   D43        0.82436  -0.02464   0.01100   0.00000   0.01100   0.83536
   D44       -1.30467   0.00634   0.02117   0.00000   0.02117  -1.28350
   D45        2.95306   0.00120   0.02128   0.00000   0.02128   2.97435
   D46        0.86895   0.00712  -0.01537   0.00000  -0.01537   0.85358
   D47        3.00783   0.00705  -0.01987   0.00000  -0.01987   2.98796
   D48       -1.24130   0.00688  -0.01639   0.00000  -0.01638  -1.25768
   D49       -1.25026   0.02411  -0.00460   0.00000  -0.00460  -1.25486
   D50        0.88862   0.02405  -0.00910   0.00000  -0.00910   0.87952
   D51        2.92267   0.02387  -0.00561   0.00000  -0.00561   2.91706
   D52        2.88662  -0.03095  -0.01853   0.00000  -0.01853   2.86809
   D53       -1.25769  -0.03102  -0.02303   0.00000  -0.02303  -1.28072
   D54        0.77637  -0.03119  -0.01954   0.00000  -0.01954   0.75683
   D55        2.66958   0.03818   0.02839   0.00000   0.02838   2.69796
   D56       -0.48589   0.02458   0.01223   0.00000   0.01222  -0.47367
   D57       -1.49156   0.01314   0.01957   0.00000   0.01957  -1.47199
   D58        1.63615  -0.00046   0.00341   0.00000   0.00341   1.63956
   D59        0.56186   0.00433   0.01718   0.00000   0.01717   0.57903
   D60       -2.59361  -0.00927   0.00101   0.00000   0.00101  -2.59260
   D61        2.98514   0.04691   0.08554   0.00000   0.08554   3.07068
   D62        0.85744   0.02747   0.09114   0.00000   0.09114   0.94858
   D63       -1.19266   0.02386   0.08630   0.00000   0.08630  -1.10636
   D64       -1.17807   0.01413   0.07276   0.00000   0.07276  -1.10531
   D65        2.97742  -0.00531   0.07836   0.00000   0.07836   3.05578
   D66        0.92732  -0.00891   0.07352   0.00000   0.07352   1.00084
   D67        0.86832   0.02008   0.07546   0.00000   0.07546   0.94378
   D68       -1.25937   0.00064   0.08106   0.00000   0.08106  -1.17832
   D69        2.97371  -0.00296   0.07622   0.00000   0.07622   3.04993
   D70       -3.06889  -0.00007  -0.01664   0.00000  -0.01664  -3.08553
   D71       -0.95330   0.00007  -0.01679   0.00000  -0.01679  -0.97009
   D72        1.09689  -0.00011  -0.01479   0.00000  -0.01479   1.08209
   D73        1.09364   0.00051  -0.01024   0.00000  -0.01024   1.08340
   D74       -3.07395   0.00065  -0.01040   0.00000  -0.01040  -3.08435
   D75       -1.02377   0.00048  -0.00840   0.00000  -0.00840  -1.03216
   D76       -0.96218  -0.00058  -0.02103   0.00000  -0.02103  -0.98321
   D77        1.15342  -0.00043  -0.02118   0.00000  -0.02118   1.13223
   D78       -3.07958  -0.00061  -0.01918   0.00000  -0.01918  -3.09877
   D79        0.03702   0.05833  -0.02759   0.00000  -0.02760   0.00942
   D80       -3.07274   0.00037  -0.07279   0.00000  -0.07280   3.13765
   D81       -3.09042   0.07221  -0.01092   0.00000  -0.01093  -3.10135
   D82        0.08300   0.01424  -0.05612   0.00000  -0.05613   0.02687
   D83        0.86451   0.00452  -0.03766   0.00000  -0.03766   0.82685
   D84       -1.35744   0.06135  -0.04789   0.00000  -0.04789  -1.40533
   D85        2.90092  -0.01045  -0.03560   0.00000  -0.03560   2.86532
   D86       -2.30827   0.06321   0.00662   0.00000   0.00661  -2.30166
   D87        1.75296   0.12004  -0.00362   0.00000  -0.00362   1.74934
   D88       -0.27186   0.04824   0.00868   0.00000   0.00867  -0.26319
   D89        0.03941  -0.05297   0.06477   0.00000   0.06477   0.10419
   D90       -3.03107   0.02122   0.04415   0.00000   0.04416  -2.98691
   D91       -3.07361  -0.11001   0.02435   0.00000   0.02434  -3.04927
   D92        0.13909  -0.03583   0.00373   0.00000   0.00372   0.14281
   D93       -1.82133  -0.00870   0.15598   0.00000   0.15598  -1.66535
   D94        1.33170  -0.00872   0.15521   0.00000   0.15521   1.48691
   D95        0.30979   0.00195   0.15149   0.00000   0.15149   0.46128
   D96       -2.82037   0.00193   0.15072   0.00000   0.15072  -2.66964
   D97        2.35088   0.00637   0.15461   0.00000   0.15461   2.50549
   D98       -0.77927   0.00635   0.15384   0.00000   0.15384  -0.62543
   D99        1.24517  -0.08915  -0.01846   0.00000  -0.01846   1.22671
   D100      -2.93695  -0.08884  -0.01931   0.00000  -0.01931  -2.95627
   D101      -0.88926  -0.08918  -0.02058   0.00000  -0.02058  -0.90984
   D102      -2.83335   0.07748  -0.01651   0.00000  -0.01651  -2.84987
   D103      -0.73229   0.07780  -0.01737   0.00000  -0.01737  -0.74966
   D104       1.31540   0.07745  -0.01864   0.00000  -0.01864   1.29677
   D105      -0.80046   0.01154  -0.01972   0.00000  -0.01972  -0.82018
   D106       1.30060   0.01186  -0.02058   0.00000  -0.02058   1.28002
   D107      -2.93489   0.01151  -0.02185   0.00000  -0.02185  -2.95674
   D108       1.56071   0.09789   0.27907   0.00000   0.27906   1.83978
   D109      -1.56169   0.01817   0.22737   0.00000   0.22737  -1.33431
   D110      -0.66518   0.09118   0.27473   0.00000   0.27473  -0.39045
   D111       2.49560   0.01146   0.22304   0.00000   0.22304   2.71865
   D112      -2.69311   0.11853   0.27211   0.00000   0.27210  -2.42101
   D113       0.46768   0.03882   0.22041   0.00000   0.22042   0.68809
   D114      -1.03049  -0.00004  -0.01392   0.00000  -0.01392  -1.04441
   D115      -3.12560   0.00000  -0.01290   0.00000  -0.01290  -3.13850
   D116       1.06677  -0.00001  -0.01314   0.00000  -0.01314   1.05363
   D117       3.14036   0.00019  -0.01078   0.00000  -0.01078   3.12958
   D118       1.04525   0.00023  -0.00976   0.00000  -0.00976   1.03549
   D119      -1.04557   0.00022  -0.01000   0.00000  -0.01000  -1.05556
   D120       1.09698  -0.00023  -0.01743   0.00000  -0.01743   1.07955
   D121      -0.99813  -0.00019  -0.01641   0.00000  -0.01641  -1.01454
   D122      -3.08895  -0.00020  -0.01665   0.00000  -0.01665  -3.10559
   D123      -1.00128  -0.00038  -0.00532   0.00000  -0.00532  -1.00660
   D124      -3.09584  -0.00037  -0.00379   0.00000  -0.00379  -3.09963
   D125       1.09318  -0.00036  -0.00272   0.00000  -0.00272   1.09046
   D126      -3.09894   0.00027   0.00196   0.00000   0.00196  -3.09698
   D127       1.08969   0.00028   0.00349   0.00000   0.00349   1.09317
   D128      -1.00448   0.00029   0.00456   0.00000   0.00456  -0.99992
   D129       1.13634   0.00002   0.00205   0.00000   0.00205   1.13839
   D130      -0.95822   0.00003   0.00358   0.00000   0.00358  -0.95464
   D131      -3.05239   0.00004   0.00465   0.00000   0.00465  -3.04773
   D132       3.13817  -0.15533  -0.03704   0.00000  -0.03703   3.10114
   D133      -0.08798  -0.03514   0.04705   0.00000   0.04705  -0.04094
   D134      -0.02300  -0.07329   0.01570   0.00000   0.01570  -0.00730
   D135       3.03404   0.04690   0.09979   0.00000   0.09977   3.13381
   D136      -3.13626   0.09387   0.02327   0.00000   0.02327  -3.11299
   D137       0.00695   0.07339   0.01335   0.00000   0.01335   0.02030
   D138       0.02421   0.01553  -0.02727   0.00000  -0.02728  -0.00306
   D139      -3.11576  -0.00495  -0.03719   0.00000  -0.03719   3.13023
   D140      -3.12617   0.00017  -0.00226   0.00000  -0.00226  -3.12843
   D141       0.01798   0.00004  -0.00743   0.00000  -0.00743   0.01055
   D142       0.00408  -0.00004  -0.00151   0.00000  -0.00151   0.00257
   D143      -3.13496  -0.00017  -0.00668   0.00000  -0.00668   3.14155
   D144       3.12990  -0.00008   0.00084   0.00000   0.00084   3.13073
   D145      -0.01560   0.00002   0.00380   0.00000   0.00380  -0.01181
   D146      -0.00043  -0.00003   0.00012   0.00000   0.00012  -0.00031
   D147       3.13726   0.00007   0.00308   0.00000   0.00308   3.14034
   D148       3.13915   0.17469   0.05085   0.00000   0.05086  -3.09318
   D149       0.01538   0.07573  -0.00350   0.00000  -0.00350   0.01188
   D150       0.08366   0.05228  -0.03475   0.00000  -0.03476   0.04890
   D151      -3.04011  -0.04668  -0.08910   0.00000  -0.08911  -3.12922
   D152      -0.01787   0.03856   0.02667   0.00000   0.02667   0.00880
   D153      -3.13524  -0.01135  -0.00361   0.00000  -0.00361  -3.13884
   D154       3.12210   0.05913   0.03670   0.00000   0.03670  -3.12439
   D155       0.00473   0.00922   0.00642   0.00000   0.00642   0.01115
   D156      -0.00504   0.00006   0.00240   0.00000   0.00240  -0.00264
   D157       3.13461  -0.00003   0.00051   0.00000   0.00051   3.13512
   D158       3.13399   0.00019   0.00758   0.00000   0.00758   3.14156
   D159      -0.00954   0.00010   0.00569   0.00000   0.00569  -0.00386
   D160      -0.00226   0.00001   0.00037   0.00000   0.00037  -0.00189
   D161       3.13676   0.00014   0.00449   0.00000   0.00449   3.14125
   D162      -3.13993  -0.00009  -0.00260   0.00000  -0.00260   3.14065
   D163      -0.00090   0.00003   0.00152   0.00000   0.00152   0.00061
   D164      -3.13322  -0.11763  -0.05043   0.00000  -0.05043   3.09954
   D165      -0.00059  -0.08728  -0.03354   0.00000  -0.03353  -0.03412
   D166      -0.00902  -0.02144   0.00282   0.00000   0.00281  -0.00621
   D167       3.12361   0.00892   0.01971   0.00000   0.01971  -3.13986
   D168       0.01036  -0.03532  -0.01445   0.00000  -0.01445  -0.00409
   D169      -3.12240  -0.06521  -0.03113   0.00000  -0.03113   3.12965
   D170       3.12782   0.01441   0.01571   0.00000   0.01571  -3.13966
   D171      -0.00494  -0.01548  -0.00097   0.00000  -0.00097  -0.00592
   D172       0.00232  -0.00005  -0.00189   0.00000  -0.00189   0.00043
   D173      -3.13728  -0.00014  -0.00578   0.00000  -0.00578   3.14012
   D174      -3.13734   0.00007   0.00001   0.00000   0.00001  -3.13733
   D175       0.00625  -0.00001  -0.00388   0.00000  -0.00388   0.00237
   D176       0.00132   0.00004   0.00051   0.00000   0.00051   0.00184
   D177       3.14092   0.00013   0.00440   0.00000   0.00440  -3.13786
   D178      -3.13770  -0.00008  -0.00361   0.00000  -0.00361  -3.14131
   D179       0.00190   0.00001   0.00028   0.00000   0.00028   0.00217
   D180       3.13257  -0.09738  -0.04185   0.00000  -0.04185   3.09072
   D181      -0.03051  -0.06060  -0.02459   0.00000  -0.02458  -0.05509
   D182      -0.00686  -0.02724   0.00134   0.00000   0.00134  -0.00553
   D183       3.11325   0.00954   0.01860   0.00000   0.01860   3.13185
   D184       0.01071  -0.00391  -0.00676   0.00000  -0.00676   0.00396
   D185       3.13673   0.02631   0.01153   0.00000   0.01153  -3.13492
   D186      -3.10917  -0.04106  -0.02422   0.00000  -0.02422  -3.13339
   D187       0.01685  -0.01084  -0.00593   0.00000  -0.00593   0.01092
   D188      -0.00741   0.03134   0.00583   0.00000   0.00583  -0.00158
   D189       3.12673   0.04393   0.01096   0.00000   0.01096   3.13770
   D190      -3.13344   0.00115  -0.01244   0.00000  -0.01244   3.13730
   D191       0.00070   0.01373  -0.00731   0.00000  -0.00731  -0.00661
   D192      -0.00013  -0.03112   0.00062   0.00000   0.00062   0.00049
   D193       3.13331  -0.00511   0.01147   0.00000   0.01147  -3.13841
   D194      -3.13447  -0.04371  -0.00436   0.00000  -0.00436  -3.13883
   D195      -0.00104  -0.01770   0.00649   0.00000   0.00649   0.00545
   D196      -0.01575   0.00150  -0.00530   0.00000  -0.00530  -0.02105
   D197       2.08803  -0.01053  -0.00678   0.00000  -0.00678   2.08125
   D198      -2.10787  -0.02635  -0.00953   0.00000  -0.00953  -2.11740
   D199       3.11837   0.01422  -0.00016   0.00000  -0.00016   3.11821
   D200      -1.06102   0.00219  -0.00164   0.00000  -0.00164  -1.06267
   D201       1.02626  -0.01363  -0.00439   0.00000  -0.00439   1.02187
         Item               Value     Threshold  Converged?
 Maximum Force            0.254363     0.000450     NO 
 RMS     Force            0.043463     0.000300     NO 
 Maximum Displacement     1.930109     0.001800     NO 
 RMS     Displacement     0.463636     0.001200     NO 
 Predicted change in Energy=-1.378040D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.079308   -3.150919   -0.361760
      2          9           0       -4.751691    3.166517   -2.112582
      3          9           0       -6.404756    2.603557   -0.823636
      4          9           0       -4.561375    3.348550    0.040975
      5          8           0        4.575928    0.313770    0.350567
      6          8           0        1.493655   -1.393981   -1.926814
      7          8           0        4.728967   -1.449442    1.584999
      8          8           0       -4.237218   -3.936835   -0.409141
      9          8           0       -2.123637   -3.369034   -1.364931
     10          7           0       -2.467896   -3.201210    1.124930
     11          7           0       -4.272072   -0.917728    0.475836
     12          6           0        3.791529    1.174336   -0.498069
     13          6           0        3.143227    0.397828   -1.645188
     14          6           0        2.729106    1.836328    0.389749
     15          6           0        4.779244    2.215918   -1.036841
     16          6           0        2.523469   -0.878584   -1.183991
     17          6           0        2.975967   -1.536610   -0.089102
     18          6           0        2.100892    3.071257   -0.221227
     19          6           0        2.471622   -2.842342    0.442398
     20          6           0        6.052646    1.622931   -1.599892
     21          6           0        4.087703   -0.934958    0.664466
     22          6           0        2.322330   -3.905395   -0.636605
     23          6           0        1.217309   -2.632668    1.244485
     24          6           0        1.014333    3.603780    0.647820
     25          6           0        7.004760    2.707557   -2.037228
     26          6           0        3.661118   -4.379703   -1.142295
     27          6           0       -0.045383   -2.977887    0.759301
     28          6           0        1.348582   -2.106231    2.537225
     29          6           0       -0.319348    3.251677    0.412961
     30          6           0        1.319458    4.473448    1.701532
     31          6           0       -1.189392   -2.806621    1.569939
     32          6           0        0.222932   -1.924451    3.334333
     33          6           0       -1.041086   -2.270442    2.866303
     34          6           0       -1.334563    3.764832    1.219093
     35          6           0        0.303318    4.983365    2.508128
     36          6           0       -1.024927    4.630955    2.267710
     37          6           0       -3.588774   -1.482308   -0.549321
     38          6           0       -3.330068   -0.801688   -1.749536
     39          6           0       -3.797578    0.509433   -1.905606
     40          6           0       -4.501375    1.089846   -0.853006
     41          6           0       -4.716682    0.336263    0.324292
     42          6           0       -5.039227    2.512148   -0.939693
     43          1           0        3.918969    0.147683   -2.420060
     44          1           0        2.373722    1.054066   -2.132823
     45          1           0        3.215601    2.113704    1.363624
     46          1           0        1.932842    1.078722    0.616996
     47          1           0        4.252788    2.810562   -1.828229
     48          1           0        5.044364    2.908611   -0.193548
     49          1           0        1.687824    2.831123   -1.237413
     50          1           0        2.883509    3.865414   -0.359814
     51          1           0        3.253659   -3.232904    1.170481
     52          1           0        6.539489    0.981446   -0.817157
     53          1           0        5.817252    0.960876   -2.473739
     54          1           0        1.762741   -4.775680   -0.198594
     55          1           0        1.712646   -3.513596   -1.492723
     56          1           0        6.541096    3.348505   -2.825489
     57          1           0        7.937336    2.255248   -2.452936
     58          1           0        7.283825    3.358962   -1.174010
     59          1           0        1.360642   -0.823598   -2.699265
     60          1           0        4.256674   -3.523836   -1.541439
     61          1           0        3.517712   -5.125395   -1.961322
     62          1           0        4.246406   -4.862569   -0.322783
     63          1           0       -0.142601   -3.385274   -0.262949
     64          1           0        2.350999   -1.846403    2.916284
     65          1           0       -0.567912    2.569079   -0.412718
     66          1           0        2.366162    4.753781    1.892861
     67          1           0        0.329639   -1.508351    4.348060
     68          1           0       -1.917272   -2.129073    3.517223
     69          1           0       -2.381613    3.488243    1.024531
     70          1           0        0.550660    5.666077    3.334610
     71          1           0       -1.826548    5.036479    2.902394
     72          1           0       -3.088352   -3.388748    1.887040
     73          1           0       -2.761380   -1.297100   -2.555134
     74          1           0       -3.615397    1.066801   -2.838719
     75          1           0       -5.274814    0.768880    1.176478
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0873198      0.0569080      0.0414552
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2825.6398048428 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.435625723245     A.U. after   17 cycles
             Convg  =    0.5959D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000710732   -0.001632628    0.000858320
      2        9           0.000210168    0.000589838    0.000725891
      3        9          -0.000387423    0.000371160   -0.000005421
      4        9           0.000255740    0.000340768   -0.000105790
      5        8           0.000290435   -0.000169003   -0.000191282
      6        8           0.000260401   -0.000821691   -0.000133203
      7        8           0.000631404   -0.000247788   -0.000025550
      8        8           0.001689432    0.001141973   -0.000084563
      9        8          -0.000455112    0.000647490   -0.001329719
     10        7           0.000990028   -0.002134036   -0.000313719
     11        7           0.000241713   -0.000129693   -0.000324550
     12        6           0.000104004    0.000894952   -0.000018855
     13        6           0.000094544    0.000000038   -0.000384980
     14        6           0.000415274    0.000105666    0.001075573
     15        6          -0.000644083   -0.000563472   -0.000100335
     16        6           0.000074646   -0.000716041   -0.001519149
     17        6          -0.001263583    0.000334022    0.001679566
     18        6           0.000493207   -0.000569678   -0.000281996
     19        6           0.000224375   -0.001042989    0.001106548
     20        6          -0.000379624   -0.000316674   -0.000005417
     21        6          -0.000725468    0.001281391    0.000408420
     22        6           0.001095434    0.001247912   -0.000192771
     23        6           0.000705884    0.000521908    0.000063150
     24        6           0.000057280   -0.000117562   -0.000193215
     25        6           0.000220829    0.000279677    0.000118501
     26        6           0.000261881    0.000208318   -0.000046148
     27        6          -0.000828128    0.000295861    0.000198541
     28        6           0.000407440   -0.000136240    0.000275325
     29        6           0.000009011   -0.000355086    0.000105500
     30        6           0.000237234   -0.000161667    0.000333394
     31        6          -0.000470081    0.001216304   -0.000478049
     32        6          -0.000465196    0.000267822    0.000018058
     33        6          -0.000293323   -0.000584475    0.000389986
     34        6          -0.000908516    0.000109513    0.000316278
     35        6          -0.000026832    0.000113369   -0.000148816
     36        6          -0.000072215    0.000062950   -0.000042137
     37        6          -0.000364418    0.000705849    0.000272113
     38        6          -0.000153799   -0.000428932    0.000059739
     39        6           0.000251155   -0.000112797    0.000531108
     40        6          -0.000204083   -0.000363787   -0.000404132
     41        6          -0.000070068   -0.000330885   -0.000197570
     42        6           0.000451582    0.000194380   -0.000430329
     43        1          -0.000097536    0.000052283   -0.000074142
     44        1          -0.000049564    0.000087381    0.000001909
     45        1           0.000051996   -0.000020239    0.000094306
     46        1          -0.000058934   -0.000059296    0.000111672
     47        1          -0.000098894   -0.000303843   -0.000103347
     48        1          -0.000007281    0.000046866   -0.000426620
     49        1          -0.000012589   -0.000058045    0.000038135
     50        1          -0.000235711   -0.000106842   -0.000122897
     51        1          -0.000084679   -0.000418028   -0.000385533
     52        1          -0.000059920    0.000078193   -0.000076715
     53        1           0.000034562    0.000203379   -0.000053679
     54        1          -0.000092099    0.000080111   -0.000288049
     55        1           0.000271163    0.000353162    0.000091955
     56        1          -0.000011673   -0.000067567   -0.000026392
     57        1          -0.000023828   -0.000011218   -0.000013710
     58        1          -0.000041497   -0.000026381    0.000004070
     59        1           0.000139757    0.000052471   -0.000176258
     60        1          -0.000216301    0.000065782   -0.000085582
     61        1          -0.000084486    0.000021265    0.000047175
     62        1          -0.000223978    0.000057488    0.000025180
     63        1          -0.000605643   -0.000220835   -0.000144745
     64        1           0.000266609   -0.000330883   -0.000006748
     65        1          -0.000127764   -0.000005847    0.000070943
     66        1           0.000094700    0.000056037   -0.000066246
     67        1           0.000002233    0.000073932   -0.000136967
     68        1          -0.000055220   -0.000034957    0.000088267
     69        1           0.000399777   -0.000271156   -0.000045810
     70        1           0.000060751    0.000088660   -0.000090608
     71        1          -0.000074600    0.000115478   -0.000102477
     72        1          -0.000331266    0.000633064    0.000056531
     73        1           0.000080450   -0.000030883    0.000131758
     74        1           0.000028694    0.000008144    0.000180972
     75        1          -0.000087648   -0.000103714   -0.000094669
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002134036 RMS     0.000467632

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003298938 RMS     0.000673482
 Search for a local minimum.
 Step number  13 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    8   10   11    9   13
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00130   0.00185   0.00254   0.00332   0.00378
     Eigenvalues ---    0.00454   0.00466   0.00496   0.00511   0.00634
     Eigenvalues ---    0.00749   0.00913   0.00916   0.00974   0.01133
     Eigenvalues ---    0.01347   0.01441   0.01519   0.01564   0.01638
     Eigenvalues ---    0.01711   0.01730   0.01796   0.01903   0.01950
     Eigenvalues ---    0.01998   0.02030   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02158   0.02165   0.02176   0.02215
     Eigenvalues ---    0.02232   0.02245   0.02268   0.02294   0.02310
     Eigenvalues ---    0.02614   0.03366   0.03526   0.03613   0.03750
     Eigenvalues ---    0.03808   0.04056   0.04269   0.04514   0.04741
     Eigenvalues ---    0.04872   0.04899   0.04909   0.04972   0.05373
     Eigenvalues ---    0.05484   0.05568   0.05632   0.05660   0.05705
     Eigenvalues ---    0.05729   0.05776   0.06620   0.07359   0.08089
     Eigenvalues ---    0.08235   0.08491   0.08511   0.08811   0.09248
     Eigenvalues ---    0.09376   0.10039   0.10197   0.10268   0.10487
     Eigenvalues ---    0.11312   0.12006   0.12034   0.12319   0.12360
     Eigenvalues ---    0.12712   0.13239   0.15398   0.15781   0.15944
     Eigenvalues ---    0.15952   0.15972   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16007   0.16025
     Eigenvalues ---    0.16030   0.16109   0.16177   0.17096   0.18467
     Eigenvalues ---    0.19335   0.20177   0.21382   0.21687   0.21900
     Eigenvalues ---    0.21985   0.21999   0.22002   0.22040   0.22104
     Eigenvalues ---    0.22323   0.22533   0.22913   0.23381   0.23471
     Eigenvalues ---    0.23524   0.23586   0.24086   0.24517   0.24743
     Eigenvalues ---    0.24900   0.24977   0.24989   0.25000   0.25005
     Eigenvalues ---    0.25110   0.25275   0.25640   0.26802   0.27364
     Eigenvalues ---    0.28318   0.28751   0.29367   0.29795   0.29819
     Eigenvalues ---    0.30187   0.30250   0.30275   0.31093   0.31254
     Eigenvalues ---    0.31892   0.32084   0.32955   0.33218   0.33836
     Eigenvalues ---    0.33856   0.33886   0.33961   0.33985   0.34025
     Eigenvalues ---    0.34122   0.34136   0.34151   0.34240   0.34260
     Eigenvalues ---    0.34266   0.34271   0.34283   0.34323   0.34348
     Eigenvalues ---    0.34517   0.34559   0.34656   0.35153   0.35165
     Eigenvalues ---    0.35187   0.35217   0.35237   0.35256   0.35272
     Eigenvalues ---    0.35280   0.35308   0.35581   0.35724   0.36518
     Eigenvalues ---    0.36819   0.38405   0.39193   0.42134   0.42340
     Eigenvalues ---    0.42435   0.42675   0.43550   0.43883   0.45375
     Eigenvalues ---    0.45936   0.46398   0.46462   0.46478   0.46487
     Eigenvalues ---    0.46515   0.47004   0.47320   0.47411   0.48820
     Eigenvalues ---    0.49983   0.51427   0.51500   0.51973   0.52932
     Eigenvalues ---    0.53231   0.53869   0.53975   0.64303   0.71448
     Eigenvalues ---    0.82464   0.95387   0.95624   1.204951000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.26768774D-03 EMin= 1.30443936D-03
 Quartic linear search produced a step of -0.41002.
 Maximum step size (   0.427) exceeded in Quadratic search.
    -- Step size scaled by   0.783
 Iteration  1 RMS(Cart)=  0.17351555 RMS(Int)=  0.00544211
 Iteration  2 RMS(Cart)=  0.02209490 RMS(Int)=  0.00010398
 Iteration  3 RMS(Cart)=  0.00023694 RMS(Int)=  0.00007666
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00007666
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64606   0.00196  -0.00020   0.00768   0.00748   2.65354
    R2        2.65049   0.00145  -0.00012   0.00540   0.00528   2.65577
    R3        3.03923   0.00044   0.00008  -0.00267  -0.00258   3.03665
    R4        3.31592  -0.00076   0.00019  -0.00824  -0.00806   3.30786
    R5        2.59557  -0.00090   0.00003  -0.00202  -0.00199   2.59358
    R6        2.59553  -0.00049   0.00001  -0.00105  -0.00104   2.59449
    R7        2.59768  -0.00039  -0.00002   0.00019   0.00018   2.59786
    R8        2.72280  -0.00026  -0.00004   0.00074   0.00073   2.72354
    R9        2.60221   0.00016  -0.00009   0.00333   0.00325   2.60546
   R10        2.58964   0.00034  -0.00002   0.00055   0.00053   2.59017
   R11        1.83188   0.00012  -0.00001   0.00051   0.00049   1.83237
   R12        2.33233  -0.00038  -0.00002   0.00017   0.00014   2.33248
   R13        2.66465   0.00148  -0.00007   0.00305   0.00298   2.66764
   R14        1.89062  -0.00021   0.00004  -0.00154  -0.00149   1.88913
   R15        2.56097   0.00002  -0.00008   0.00301   0.00292   2.56390
   R16        2.53050  -0.00014  -0.00007   0.00186   0.00179   2.53229
   R17        2.89020   0.00093   0.00002  -0.00078  -0.00076   2.88944
   R18        2.90010   0.00142  -0.00026   0.00709   0.00683   2.90692
   R19        2.89736   0.00139  -0.00032   0.00981   0.00949   2.90685
   R20        2.81945   0.00074   0.00001  -0.00031  -0.00030   2.81915
   R21        2.12523   0.00013  -0.00007   0.00179   0.00172   2.12694
   R22        2.12170  -0.00009  -0.00002  -0.00007  -0.00009   2.12160
   R23        2.86154   0.00104  -0.00017   0.00518   0.00501   2.86655
   R24        2.12294   0.00006  -0.00004   0.00028   0.00024   2.12318
   R25        2.12091  -0.00005   0.00003  -0.00129  -0.00125   2.11966
   R26        2.85981   0.00029  -0.00007   0.00219   0.00212   2.86193
   R27        2.11873   0.00022  -0.00006   0.00174   0.00168   2.12041
   R28        2.12227  -0.00032   0.00005  -0.00284  -0.00279   2.11948
   R29        2.56093   0.00277  -0.00017   0.00690   0.00671   2.56765
   R30        2.82942   0.00145   0.00000   0.00116   0.00116   2.83057
   R31        2.78105   0.00001  -0.00001  -0.00109  -0.00112   2.77993
   R32        2.81527   0.00008   0.00000  -0.00012  -0.00013   2.81514
   R33        2.12199  -0.00005  -0.00001  -0.00033  -0.00034   2.12165
   R34        2.12322   0.00028  -0.00010   0.00305   0.00295   2.12616
   R35        2.87624   0.00202  -0.00027   0.01238   0.01210   2.88835
   R36        2.84126  -0.00021   0.00009  -0.00167  -0.00158   2.83969
   R37        2.14983  -0.00041   0.00001  -0.00201  -0.00200   2.14783
   R38        2.84979  -0.00023   0.00004  -0.00168  -0.00165   2.84814
   R39        2.12222   0.00000  -0.00003   0.00056   0.00053   2.12275
   R40        2.11897   0.00017  -0.00006   0.00189   0.00183   2.12080
   R41        2.84907   0.00042  -0.00004   0.00175   0.00171   2.85078
   R42        2.12322  -0.00015   0.00000  -0.00096  -0.00095   2.12227
   R43        2.11966  -0.00010  -0.00003   0.00067   0.00064   2.12030
   R44        2.63816  -0.00096   0.00009  -0.00350  -0.00340   2.63477
   R45        2.64936  -0.00001  -0.00002   0.00119   0.00115   2.65051
   R46        2.64416  -0.00034   0.00000  -0.00030  -0.00030   2.64386
   R47        2.64544   0.00002  -0.00002   0.00028   0.00026   2.64570
   R48        2.11037   0.00006  -0.00004   0.00106   0.00102   2.11140
   R49        2.11032   0.00001  -0.00003   0.00068   0.00065   2.11097
   R50        2.11054   0.00003  -0.00003   0.00083   0.00079   2.11133
   R51        2.10983   0.00016  -0.00005   0.00163   0.00157   2.11140
   R52        2.11060  -0.00004  -0.00002   0.00028   0.00026   2.11087
   R53        2.11051   0.00013  -0.00005   0.00149   0.00144   2.11196
   R54        2.66928   0.00003   0.00004  -0.00249  -0.00243   2.66685
   R55        2.08762  -0.00008   0.00001  -0.00106  -0.00105   2.08657
   R56        2.62904  -0.00036   0.00007  -0.00328  -0.00323   2.62581
   R57        2.08388  -0.00025   0.00004  -0.00193  -0.00189   2.08198
   R58        2.63469  -0.00007   0.00001  -0.00095  -0.00094   2.63375
   R59        2.07824  -0.00010   0.00000  -0.00009  -0.00009   2.07815
   R60        2.63422  -0.00049   0.00004  -0.00168  -0.00164   2.63258
   R61        2.07937  -0.00010   0.00000  -0.00034  -0.00034   2.07903
   R62        2.66581   0.00091  -0.00018   0.00596   0.00579   2.67160
   R63        2.62971   0.00033   0.00000  -0.00026  -0.00026   2.62945
   R64        2.08056  -0.00015   0.00001  -0.00064  -0.00064   2.07993
   R65        2.07989   0.00002  -0.00003   0.00053   0.00051   2.08039
   R66        2.63591  -0.00036   0.00003  -0.00139  -0.00136   2.63455
   R67        2.07927   0.00040  -0.00006   0.00177   0.00171   2.08098
   R68        2.63630  -0.00047   0.00001  -0.00068  -0.00067   2.63564
   R69        2.07900  -0.00014   0.00001  -0.00069  -0.00068   2.07832
   R70        2.07859  -0.00017   0.00001  -0.00088  -0.00087   2.07772
   R71        2.65282  -0.00029  -0.00002  -0.00038  -0.00040   2.65242
   R72        2.64694  -0.00045  -0.00003   0.00048   0.00045   2.64740
   R73        2.08541  -0.00014   0.00000  -0.00047  -0.00047   2.08494
   R74        2.63220  -0.00081  -0.00004  -0.00013  -0.00017   2.63204
   R75        2.08260  -0.00017   0.00000  -0.00044  -0.00044   2.08216
   R76        2.67266  -0.00069  -0.00002  -0.00109  -0.00112   2.67154
   R77        2.87818  -0.00146  -0.00003  -0.00214  -0.00217   2.87602
   R78        2.09145  -0.00004  -0.00003   0.00058   0.00055   2.09200
    A1        2.03976  -0.00023   0.00019  -0.00848  -0.00832   2.03144
    A2        1.90509  -0.00047  -0.00015   0.00510   0.00502   1.91010
    A3        1.86505  -0.00096  -0.00033   0.01374   0.01343   1.87848
    A4        1.97933  -0.00015  -0.00011   0.00376   0.00365   1.98297
    A5        1.84342   0.00018  -0.00002   0.00344   0.00340   1.84682
    A6        1.81205   0.00188   0.00045  -0.01836  -0.01788   1.79417
    A7        2.07471   0.00073  -0.00019   0.00694   0.00668   2.08139
    A8        1.88994   0.00035  -0.00014   0.00457   0.00443   1.89437
    A9        2.24936   0.00247  -0.00022   0.00958   0.00850   2.25785
   A10        2.06491  -0.00093  -0.00012   0.00597   0.00500   2.06991
   A11        1.95449  -0.00130   0.00007  -0.00317  -0.00396   1.95053
   A12        2.06227  -0.00001  -0.00007   0.00300   0.00294   2.06521
   A13        1.94903  -0.00041  -0.00013   0.00424   0.00408   1.95312
   A14        1.86898  -0.00063   0.00007  -0.00130  -0.00122   1.86776
   A15        1.83590   0.00063  -0.00010   0.00391   0.00381   1.83971
   A16        1.93848   0.00176   0.00024  -0.00692  -0.00667   1.93181
   A17        1.93309  -0.00056   0.00006  -0.00235  -0.00229   1.93081
   A18        1.93502  -0.00088  -0.00017   0.00317   0.00298   1.93800
   A19        1.95906   0.00063  -0.00001  -0.00072  -0.00078   1.95828
   A20        1.91486  -0.00030  -0.00010   0.00256   0.00244   1.91730
   A21        1.89602  -0.00005   0.00013  -0.00336  -0.00319   1.89284
   A22        1.88517  -0.00045  -0.00003   0.00080   0.00078   1.88596
   A23        1.92794   0.00008   0.00005  -0.00045  -0.00040   1.92753
   A24        1.87917   0.00007  -0.00004   0.00135   0.00130   1.88048
   A25        1.98840   0.00001   0.00000  -0.00392  -0.00392   1.98448
   A26        1.88411  -0.00038  -0.00013   0.00383   0.00370   1.88781
   A27        1.89348   0.00044   0.00008  -0.00108  -0.00100   1.89247
   A28        1.90506  -0.00026  -0.00006   0.00182   0.00177   1.90683
   A29        1.91544   0.00023   0.00009  -0.00032  -0.00024   1.91521
   A30        1.87379  -0.00005   0.00002  -0.00010  -0.00008   1.87371
   A31        1.98955  -0.00011  -0.00005   0.00029   0.00024   1.98979
   A32        1.88163   0.00011  -0.00006   0.00251   0.00245   1.88407
   A33        1.88308   0.00020  -0.00008   0.00323   0.00315   1.88623
   A34        1.91804   0.00001   0.00000   0.00104   0.00103   1.91908
   A35        1.89908  -0.00007   0.00008  -0.00261  -0.00253   1.89654
   A36        1.88992  -0.00013   0.00011  -0.00470  -0.00460   1.88532
   A37        2.05596  -0.00034  -0.00006   0.00182   0.00180   2.05777
   A38        2.10162   0.00093   0.00013  -0.00361  -0.00344   2.09818
   A39        2.12521  -0.00059  -0.00008   0.00197   0.00180   2.12701
   A40        2.21152   0.00330   0.00018  -0.00539  -0.00518   2.20633
   A41        2.05717  -0.00033  -0.00008   0.00350   0.00330   2.06047
   A42        2.01442  -0.00297  -0.00011   0.00204   0.00196   2.01638
   A43        1.93770   0.00031  -0.00014   0.00559   0.00545   1.94315
   A44        1.92127   0.00014   0.00002  -0.00075  -0.00074   1.92053
   A45        1.91477  -0.00028   0.00007  -0.00315  -0.00309   1.91168
   A46        1.91351   0.00027  -0.00001   0.00035   0.00034   1.91385
   A47        1.90427  -0.00047   0.00005  -0.00137  -0.00132   1.90295
   A48        1.87105   0.00001   0.00002  -0.00092  -0.00090   1.87015
   A49        1.97195   0.00149   0.00000  -0.00042  -0.00042   1.97153
   A50        1.92705   0.00232  -0.00009   0.01033   0.01025   1.93730
   A51        1.87028  -0.00181   0.00000  -0.00529  -0.00531   1.86497
   A52        1.97551  -0.00311   0.00018  -0.00418  -0.00401   1.97150
   A53        1.85600   0.00025   0.00003  -0.00378  -0.00377   1.85223
   A54        1.85452   0.00075  -0.00014   0.00273   0.00260   1.85712
   A55        1.93620   0.00007  -0.00003   0.00098   0.00095   1.93716
   A56        1.90634   0.00006  -0.00005   0.00175   0.00170   1.90804
   A57        1.92267  -0.00002  -0.00004   0.00178   0.00175   1.92441
   A58        1.91692  -0.00008   0.00004  -0.00142  -0.00139   1.91554
   A59        1.90836   0.00000   0.00001   0.00006   0.00007   1.90843
   A60        1.87226  -0.00005   0.00007  -0.00330  -0.00323   1.86902
   A61        1.94316   0.00024  -0.00013   0.00677   0.00668   1.94984
   A62        2.11981   0.00026   0.00014  -0.00586  -0.00582   2.11399
   A63        2.21929  -0.00053   0.00001  -0.00118  -0.00114   2.21815
   A64        1.95024  -0.00004   0.00002  -0.00067  -0.00065   1.94959
   A65        1.88965   0.00010  -0.00013   0.00632   0.00619   1.89584
   A66        1.92883   0.00023   0.00011  -0.00409  -0.00398   1.92485
   A67        1.90640  -0.00014   0.00005  -0.00433  -0.00428   1.90212
   A68        1.91405  -0.00001  -0.00004   0.00200   0.00195   1.91600
   A69        1.87275  -0.00015   0.00000   0.00085   0.00085   1.87361
   A70        2.13491  -0.00282   0.00017  -0.00465  -0.00449   2.13042
   A71        2.05573   0.00247  -0.00011   0.00323   0.00311   2.05884
   A72        2.09209   0.00034  -0.00008   0.00166   0.00156   2.09365
   A73        2.10286   0.00108  -0.00006   0.00166   0.00159   2.10446
   A74        2.09691  -0.00092   0.00002  -0.00027  -0.00025   2.09666
   A75        2.08337  -0.00016   0.00005  -0.00141  -0.00136   2.08200
   A76        1.93409   0.00003  -0.00002   0.00087   0.00085   1.93494
   A77        1.92185   0.00003  -0.00001   0.00057   0.00055   1.92240
   A78        1.93168   0.00003  -0.00001   0.00045   0.00044   1.93212
   A79        1.89276  -0.00002   0.00000  -0.00019  -0.00019   1.89257
   A80        1.89077  -0.00004   0.00002  -0.00112  -0.00109   1.88968
   A81        1.89156  -0.00003   0.00001  -0.00064  -0.00063   1.89093
   A82        1.93096   0.00021  -0.00008   0.00350   0.00342   1.93438
   A83        1.91983   0.00005  -0.00003   0.00092   0.00090   1.92073
   A84        1.93398   0.00017  -0.00006   0.00245   0.00239   1.93638
   A85        1.89456  -0.00013   0.00003  -0.00154  -0.00151   1.89305
   A86        1.89043  -0.00022   0.00011  -0.00445  -0.00435   1.88608
   A87        1.89306  -0.00011   0.00003  -0.00112  -0.00109   1.89197
   A88        2.09798   0.00048   0.00003  -0.00041  -0.00049   2.09750
   A89        2.08562  -0.00082   0.00013  -0.00299  -0.00301   2.08261
   A90        2.09959   0.00034  -0.00016   0.00339   0.00307   2.10266
   A91        2.09626  -0.00026   0.00000   0.00099   0.00096   2.09721
   A92        2.08352   0.00038  -0.00009   0.00345   0.00337   2.08689
   A93        2.10338  -0.00011   0.00009  -0.00443  -0.00432   2.09906
   A94        2.09946  -0.00019  -0.00003   0.00076   0.00074   2.10020
   A95        2.09167  -0.00001   0.00003  -0.00114  -0.00111   2.09056
   A96        2.09205   0.00020  -0.00001   0.00038   0.00038   2.09243
   A97        2.09891   0.00025  -0.00002   0.00063   0.00061   2.09952
   A98        2.09034  -0.00020   0.00006  -0.00209  -0.00203   2.08831
   A99        2.09394  -0.00005  -0.00004   0.00146   0.00142   2.09536
   A100       2.11682   0.00021  -0.00012   0.00376   0.00359   2.12040
   A101       2.08484   0.00046   0.00004  -0.00195  -0.00197   2.08287
   A102       2.08096  -0.00070   0.00004  -0.00128  -0.00123   2.07973
   A103       2.10569   0.00013   0.00004  -0.00193  -0.00192   2.10377
   A104       2.09267  -0.00010  -0.00001   0.00084   0.00083   2.09350
   A105       2.08481  -0.00003  -0.00003   0.00114   0.00111   2.08592
   A106       2.09332   0.00001  -0.00003   0.00093   0.00091   2.09422
   A107       2.10436   0.00011  -0.00004   0.00185   0.00179   2.10615
   A108       2.08548  -0.00012   0.00007  -0.00274  -0.00268   2.08280
   A109       2.09621   0.00021   0.00001  -0.00003  -0.00002   2.09619
   A110       2.09227   0.00011  -0.00004   0.00103   0.00099   2.09326
   A111       2.09470  -0.00032   0.00004  -0.00100  -0.00097   2.09373
   A112       2.09660  -0.00010  -0.00001   0.00015   0.00014   2.09674
   A113       2.09186   0.00006   0.00000   0.00009   0.00009   2.09195
   A114       2.09472   0.00005   0.00001  -0.00023  -0.00023   2.09449
   A115       2.09181  -0.00002   0.00000  -0.00010  -0.00010   2.09171
   A116       2.09547  -0.00002   0.00001  -0.00030  -0.00029   2.09518
   A117       2.09590   0.00004  -0.00001   0.00041   0.00040   2.09630
   A118       2.05070  -0.00006  -0.00007  -0.00066  -0.00078   2.04992
   A119       2.09316   0.00014  -0.00001   0.00353   0.00348   2.09664
   A120       2.13848  -0.00011   0.00005  -0.00226  -0.00223   2.13625
   A121       2.08012  -0.00007   0.00000  -0.00041  -0.00040   2.07971
   A122       2.09606  -0.00004   0.00006  -0.00191  -0.00186   2.09420
   A123       2.10700   0.00011  -0.00006   0.00230   0.00223   2.10923
   A124       2.06518   0.00007  -0.00003   0.00168   0.00165   2.06682
   A125       2.10897   0.00002   0.00000  -0.00038  -0.00039   2.10858
   A126       2.10903  -0.00009   0.00003  -0.00129  -0.00126   2.10777
   A127       2.07595   0.00031  -0.00001   0.00078   0.00076   2.07671
   A128       2.12298   0.00002  -0.00007   0.00329   0.00322   2.12620
   A129       2.08425  -0.00033   0.00008  -0.00407  -0.00398   2.08027
   A130       2.14436  -0.00019   0.00007  -0.00279  -0.00272   2.14164
   A131       2.03348   0.00025  -0.00011   0.00473   0.00462   2.03810
   A132       2.10534  -0.00006   0.00004  -0.00194  -0.00189   2.10345
   A133       1.82201   0.00035   0.00000   0.00095   0.00094   1.82295
   A134       1.81991   0.00036   0.00002   0.00031   0.00033   1.82024
   A135       2.00377  -0.00043   0.00000  -0.00135  -0.00135   2.00242
   A136       1.81814   0.00018  -0.00005   0.00255   0.00251   1.82065
   A137       1.99153  -0.00024  -0.00002   0.00028   0.00026   1.99179
   A138       1.98760  -0.00009   0.00005  -0.00220  -0.00216   1.98544
    D1        2.88649  -0.00181   0.00258  -0.11089  -0.10838   2.77810
    D2       -0.45272  -0.00032   0.00078  -0.02730  -0.02643  -0.47915
    D3        0.57918  -0.00094   0.00254  -0.10694  -0.10448   0.47470
    D4       -2.76002   0.00056   0.00075  -0.02335  -0.02253  -2.78255
    D5       -1.41261  -0.00219   0.00236  -0.10203  -0.09975  -1.51235
    D6        1.53137  -0.00069   0.00056  -0.01844  -0.01780   1.51357
    D7        1.22038  -0.00039   0.00075  -0.04960  -0.04889   1.17150
    D8       -1.87811   0.00032   0.00143  -0.06490  -0.06351  -1.94162
    D9       -2.87928  -0.00110   0.00077  -0.05005  -0.04926  -2.92855
   D10        0.30541  -0.00038   0.00146  -0.06535  -0.06389   0.24152
   D11       -0.79228  -0.00032   0.00085  -0.05276  -0.05187  -0.84415
   D12        2.39242   0.00040   0.00153  -0.06806  -0.06650   2.32592
   D13       -0.70834  -0.00007  -0.00026   0.00810   0.00785  -0.70049
   D14        1.41727   0.00144   0.00001   0.00126   0.00128   1.41855
   D15       -2.80629   0.00044  -0.00019   0.00620   0.00600  -2.80028
   D16       -2.91833   0.00027  -0.00015   0.00557   0.00544  -2.91289
   D17        0.26646   0.00086  -0.00045   0.01194   0.01150   0.27796
   D18        0.04651   0.00012  -0.00055   0.01726   0.01670   0.06321
   D19       -3.06547  -0.00003  -0.00028   0.01000   0.00973  -3.05574
   D20       -0.61142   0.00007  -0.00077  -0.01407  -0.01492  -0.62634
   D21        2.56678   0.00105   0.00014  -0.03105  -0.03100   2.53578
   D22        2.71767  -0.00135   0.00095  -0.09414  -0.09310   2.62457
   D23       -0.38732  -0.00038   0.00186  -0.11111  -0.10918  -0.49650
   D24       -3.09292   0.00102   0.00079  -0.01999  -0.01917  -3.11208
   D25        0.00437   0.00030   0.00008  -0.00411  -0.00403   0.00034
   D26       -0.00183   0.00004  -0.00010   0.00571   0.00561   0.00379
   D27        3.13718  -0.00023  -0.00028   0.00897   0.00870  -3.13730
   D28        0.78789  -0.00052   0.00046  -0.01328  -0.01283   0.77506
   D29       -1.30818  -0.00015   0.00057  -0.01555  -0.01497  -1.32315
   D30        2.92501  -0.00004   0.00060  -0.01668  -0.01607   2.90894
   D31       -1.29711  -0.00064   0.00029  -0.00979  -0.00950  -1.30660
   D32        2.89001  -0.00027   0.00040  -0.01206  -0.01164   2.87837
   D33        0.84001  -0.00016   0.00043  -0.01319  -0.01274   0.82727
   D34        2.82783  -0.00035   0.00029  -0.00726  -0.00698   2.82085
   D35        0.73176   0.00001   0.00040  -0.00953  -0.00912   0.72263
   D36       -1.31824   0.00012   0.00043  -0.01066  -0.01022  -1.32846
   D37        2.82918  -0.00067   0.00002  -0.00606  -0.00604   2.82314
   D38        0.71031  -0.00008   0.00019  -0.00858  -0.00838   0.70193
   D39       -1.31502  -0.00005   0.00019  -0.00992  -0.00973  -1.32475
   D40       -1.32179  -0.00052   0.00006  -0.00588  -0.00582  -1.32761
   D41        2.84253   0.00007   0.00023  -0.00840  -0.00817   2.83436
   D42        0.81720   0.00011   0.00023  -0.00975  -0.00952   0.80768
   D43        0.83536  -0.00062   0.00018  -0.01157  -0.01139   0.82397
   D44       -1.28350  -0.00002   0.00035  -0.01409  -0.01374  -1.29724
   D45        2.97435   0.00001   0.00036  -0.01544  -0.01508   2.95926
   D46        0.85358   0.00012  -0.00026   0.00087   0.00059   0.85418
   D47        2.98796   0.00014  -0.00033   0.00422   0.00387   2.99183
   D48       -1.25768   0.00014  -0.00028   0.00170   0.00141  -1.25627
   D49       -1.25486   0.00054  -0.00008  -0.00529  -0.00536  -1.26022
   D50        0.87952   0.00056  -0.00015  -0.00194  -0.00209   0.87743
   D51        2.91706   0.00056  -0.00009  -0.00446  -0.00455   2.91251
   D52        2.86809  -0.00069  -0.00031   0.00302   0.00272   2.87080
   D53       -1.28072  -0.00067  -0.00039   0.00637   0.00599  -1.27473
   D54        0.75683  -0.00067  -0.00033   0.00385   0.00353   0.76036
   D55        2.69796   0.00021   0.00048  -0.01501  -0.01448   2.68348
   D56       -0.47367   0.00040   0.00021  -0.00774  -0.00748  -0.48115
   D57       -1.47199  -0.00007   0.00033  -0.01174  -0.01139  -1.48338
   D58        1.63956   0.00011   0.00006  -0.00447  -0.00439   1.63517
   D59        0.57903  -0.00021   0.00029  -0.00990  -0.00959   0.56945
   D60       -2.59260  -0.00003   0.00002  -0.00263  -0.00258  -2.59518
   D61        3.07068   0.00121   0.00143  -0.02267  -0.02123   3.04945
   D62        0.94858   0.00057   0.00153  -0.02632  -0.02480   0.92379
   D63       -1.10636   0.00064   0.00145  -0.02286  -0.02141  -1.12777
   D64       -1.10531   0.00054   0.00122  -0.01905  -0.01783  -1.12314
   D65        3.05578  -0.00010   0.00131  -0.02271  -0.02140   3.03438
   D66        1.00084  -0.00003   0.00123  -0.01924  -0.01802   0.98283
   D67        0.94378   0.00046   0.00126  -0.01829  -0.01703   0.92675
   D68       -1.17832  -0.00018   0.00136  -0.02195  -0.02060  -1.19891
   D69        3.04993  -0.00011   0.00128  -0.01849  -0.01721   3.03272
   D70       -3.08553  -0.00001  -0.00028  -0.00052  -0.00080  -3.08633
   D71       -0.97009  -0.00002  -0.00028  -0.00052  -0.00080  -0.97089
   D72        1.08209  -0.00005  -0.00025  -0.00244  -0.00269   1.07940
   D73        1.08340  -0.00008  -0.00017  -0.00473  -0.00490   1.07849
   D74       -3.08435  -0.00009  -0.00017  -0.00473  -0.00490  -3.08925
   D75       -1.03216  -0.00012  -0.00014  -0.00665  -0.00679  -1.03896
   D76       -0.98321   0.00012  -0.00035   0.00192   0.00157  -0.98164
   D77        1.13223   0.00011  -0.00035   0.00193   0.00157   1.13380
   D78       -3.09877   0.00008  -0.00032   0.00000  -0.00032  -3.09909
   D79        0.00942   0.00085  -0.00046   0.02339   0.02297   0.03240
   D80        3.13765   0.00031  -0.00122   0.03665   0.03548  -3.11006
   D81       -3.10135   0.00069  -0.00018   0.01584   0.01572  -3.08563
   D82        0.02687   0.00015  -0.00094   0.02910   0.02823   0.05510
   D83        0.82685   0.00054  -0.00063   0.05108   0.05044   0.87729
   D84       -1.40533   0.00162  -0.00080   0.04851   0.04769  -1.35764
   D85        2.86532   0.00054  -0.00060   0.04288   0.04229   2.90761
   D86       -2.30166   0.00105   0.00011   0.03808   0.03820  -2.26346
   D87        1.74934   0.00213  -0.00006   0.03552   0.03545   1.78479
   D88       -0.26319   0.00105   0.00015   0.02988   0.03004  -0.23314
   D89        0.10419  -0.00075   0.00109  -0.03182  -0.03070   0.07348
   D90       -2.98691  -0.00009   0.00074  -0.02455  -0.02382  -3.01074
   D91       -3.04927  -0.00118   0.00042  -0.02011  -0.01960  -3.06888
   D92        0.14281  -0.00052   0.00007  -0.01283  -0.01272   0.13009
   D93       -1.66535  -0.00051   0.00261  -0.08265  -0.08004  -1.74539
   D94        1.48691  -0.00048   0.00260  -0.08084  -0.07824   1.40867
   D95        0.46128   0.00005   0.00254  -0.07967  -0.07713   0.38415
   D96       -2.66964   0.00008   0.00252  -0.07786  -0.07533  -2.74497
   D97        2.50549  -0.00006   0.00259  -0.08138  -0.07879   2.42670
   D98       -0.62543  -0.00003   0.00258  -0.07957  -0.07699  -0.70242
   D99        1.22671  -0.00098  -0.00031  -0.01683  -0.01714   1.20958
   D100      -2.95627  -0.00110  -0.00032  -0.01848  -0.01880  -2.97506
   D101      -0.90984  -0.00110  -0.00035  -0.01603  -0.01637  -0.92621
   D102      -2.84987   0.00085  -0.00028  -0.00649  -0.00677  -2.85664
   D103      -0.74966   0.00073  -0.00029  -0.00814  -0.00844  -0.75810
   D104       1.29677   0.00074  -0.00031  -0.00569  -0.00601   1.29076
   D105      -0.82018   0.00024  -0.00033  -0.00778  -0.00811  -0.82829
   D106       1.28002   0.00012  -0.00034  -0.00943  -0.00977   1.27026
   D107      -2.95674   0.00013  -0.00037  -0.00697  -0.00734  -2.96408
   D108       1.83978   0.00182   0.00468  -0.06571  -0.06104   1.77874
   D109      -1.33431   0.00129   0.00381  -0.05732  -0.05353  -1.38784
   D110      -0.39045   0.00037   0.00460  -0.07037  -0.06576  -0.45621
   D111       2.71865  -0.00015   0.00373  -0.06198  -0.05825   2.66040
   D112      -2.42101   0.00127   0.00456  -0.06523  -0.06065  -2.48166
   D113       0.68809   0.00075   0.00369  -0.05684  -0.05314   0.63495
   D114      -1.04441   0.00003  -0.00023   0.00592   0.00569  -1.03873
   D115      -3.13850   0.00002  -0.00022   0.00523   0.00502  -3.13349
   D116       1.05363   0.00002  -0.00022   0.00538   0.00516   1.05879
   D117       3.12958  -0.00004  -0.00018   0.00404   0.00386   3.13344
   D118       1.03549  -0.00005  -0.00016   0.00335   0.00319   1.03868
   D119      -1.05556  -0.00005  -0.00017   0.00350   0.00333  -1.05223
   D120       1.07955   0.00006  -0.00029   0.00883   0.00854   1.08809
   D121      -1.01454   0.00005  -0.00027   0.00814   0.00787  -1.00667
   D122      -3.10559   0.00005  -0.00028   0.00829   0.00801  -3.09758
   D123      -1.00660  -0.00010  -0.00009  -0.01054  -0.01063  -1.01723
   D124      -3.09963  -0.00010  -0.00006  -0.01145  -0.01151  -3.11114
   D125       1.09046  -0.00012  -0.00005  -0.01221  -0.01226   1.07820
   D126      -3.09698  -0.00011   0.00003  -0.01515  -0.01511  -3.11210
   D127       1.09317  -0.00012   0.00006  -0.01605  -0.01599   1.07718
   D128      -0.99992  -0.00013   0.00008  -0.01682  -0.01674  -1.01666
   D129       1.13839   0.00016   0.00003  -0.01481  -0.01477   1.12362
   D130      -0.95464   0.00015   0.00006  -0.01571  -0.01565  -0.97029
   D131      -3.04773   0.00014   0.00008  -0.01648  -0.01640  -3.06413
   D132       3.10114  -0.00112  -0.00062  -0.01143  -0.01207   3.08908
   D133      -0.04094  -0.00018   0.00079  -0.04361  -0.04279  -0.08373
   D134      -0.00730  -0.00063   0.00026  -0.02001  -0.01975  -0.02705
   D135       3.13381   0.00032   0.00168  -0.05219  -0.05047   3.08334
   D136      -3.11299   0.00056   0.00039   0.01162   0.01201  -3.10097
   D137       0.02030   0.00065   0.00022   0.01237   0.01259   0.03289
   D138      -0.00306  -0.00001  -0.00045   0.01967   0.01924   0.01618
   D139       3.13023   0.00007  -0.00062   0.02042   0.01982  -3.13314
   D140      -3.12843   0.00005  -0.00004   0.00295   0.00291  -3.12552
   D141       0.01055   0.00002  -0.00012   0.00513   0.00500   0.01555
   D142       0.00257   0.00002  -0.00003   0.00115   0.00113   0.00370
   D143       3.14155  -0.00002  -0.00011   0.00333   0.00322  -3.13841
   D144       3.13073  -0.00002   0.00001  -0.00174  -0.00172   3.12901
   D145      -0.01181  -0.00002   0.00006  -0.00300  -0.00294  -0.01474
   D146      -0.00031   0.00000   0.00000   0.00004   0.00004  -0.00027
   D147       3.14034   0.00000   0.00005  -0.00123  -0.00117   3.13916
   D148      -3.09318   0.00180   0.00085  -0.00525  -0.00445  -3.09763
   D149       0.01188   0.00085  -0.00006   0.01167   0.01159   0.02347
   D150       0.04890   0.00085  -0.00058   0.02719   0.02663   0.07554
   D151      -3.12922  -0.00010  -0.00149   0.04411   0.04267  -3.08655
   D152       0.00880   0.00041   0.00045  -0.01106  -0.01061  -0.00181
   D153      -3.13884   0.00002  -0.00006  -0.00199  -0.00206  -3.14090
   D154      -3.12439   0.00032   0.00062  -0.01186  -0.01123  -3.13562
   D155       0.01115  -0.00007   0.00011  -0.00279  -0.00267   0.00848
   D156      -0.00264  -0.00002   0.00004  -0.00186  -0.00182  -0.00446
   D157       3.13512  -0.00010   0.00001  -0.00127  -0.00126   3.13386
   D158       3.14156   0.00001   0.00013  -0.00404  -0.00391   3.13765
   D159      -0.00386  -0.00006   0.00010  -0.00345  -0.00336  -0.00721
   D160      -0.00189  -0.00002   0.00001  -0.00052  -0.00052  -0.00241
   D161       3.14125   0.00000   0.00008  -0.00225  -0.00217   3.13908
   D162       3.14065  -0.00001  -0.00004   0.00075   0.00070   3.14135
   D163       0.00061   0.00000   0.00003  -0.00098  -0.00095  -0.00034
   D164       3.09954  -0.00139  -0.00085   0.01374   0.01288   3.11242
   D165      -0.03412  -0.00091  -0.00056   0.00910   0.00851  -0.02561
   D166      -0.00621  -0.00045   0.00005  -0.00298  -0.00292  -0.00913
   D167      -3.13986   0.00002   0.00033  -0.00763  -0.00729   3.13603
   D168      -0.00409  -0.00017  -0.00024   0.00273   0.00248  -0.00161
   D169       3.12965  -0.00064  -0.00052   0.00734   0.00681   3.13646
   D170      -3.13966   0.00022   0.00026  -0.00630  -0.00603   3.13749
   D171      -0.00592  -0.00026  -0.00002  -0.00168  -0.00170  -0.00762
   D172       0.00043   0.00001  -0.00003   0.00137   0.00133   0.00176
   D173       3.14012  -0.00001  -0.00010   0.00311   0.00302  -3.14004
   D174      -3.13733   0.00009   0.00000   0.00077   0.00077  -3.13656
   D175       0.00237   0.00006  -0.00007   0.00252   0.00245   0.00482
   D176       0.00184   0.00001   0.00001  -0.00018  -0.00017   0.00167
   D177      -3.13786   0.00003   0.00007  -0.00193  -0.00185  -3.13972
   D178      -3.14131   0.00000  -0.00006   0.00155   0.00149  -3.13982
   D179       0.00217   0.00002   0.00000  -0.00020  -0.00019   0.00198
   D180       3.09072  -0.00105  -0.00070   0.01608   0.01538   3.10610
   D181      -0.05509  -0.00065  -0.00041   0.01044   0.01003  -0.04506
   D182      -0.00553  -0.00030   0.00002  -0.00006  -0.00004  -0.00557
   D183       3.13185   0.00010   0.00031  -0.00570  -0.00539   3.12646
   D184       0.00396  -0.00004  -0.00011   0.00270   0.00259   0.00654
   D185      -3.13492   0.00028   0.00019  -0.00502  -0.00483  -3.13975
   D186      -3.13339  -0.00045  -0.00041   0.00839   0.00799  -3.12540
   D187       0.01092  -0.00013  -0.00010   0.00067   0.00058   0.01149
   D188      -0.00158   0.00036   0.00010  -0.00122  -0.00112  -0.00270
   D189       3.13770   0.00050   0.00018  -0.00252  -0.00234   3.13536
   D190       3.13730   0.00004  -0.00021   0.00650   0.00629  -3.13959
   D191      -0.00661   0.00018  -0.00012   0.00520   0.00508  -0.00153
   D192       0.00049  -0.00037   0.00001  -0.00311  -0.00310  -0.00260
   D193      -3.13841  -0.00009   0.00019  -0.00651  -0.00631   3.13847
   D194      -3.13883  -0.00052  -0.00007  -0.00185  -0.00192  -3.14075
   D195       0.00545  -0.00024   0.00011  -0.00524  -0.00513   0.00032
   D196      -0.02105  -0.00009  -0.00009   0.00470   0.00461  -0.01644
   D197       2.08125  -0.00016  -0.00011   0.00514   0.00502   2.08628
   D198      -2.11740  -0.00017  -0.00016   0.00708   0.00692  -2.11048
   D199       3.11821   0.00006   0.00000   0.00339   0.00339   3.12161
   D200      -1.06267  -0.00001  -0.00003   0.00384   0.00381  -1.05886
   D201       1.02187  -0.00002  -0.00007   0.00578   0.00570   1.02757
         Item               Value     Threshold  Converged?
 Maximum Force            0.003299     0.000450     NO 
 RMS     Force            0.000673     0.000300     NO 
 Maximum Displacement     1.030109     0.001800     NO 
 RMS     Displacement     0.190421     0.001200     NO 
 Predicted change in Energy=-7.141671D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.886041   -3.161506   -0.566741
      2          9           0       -5.141513    3.104531   -1.742088
      3          9           0       -6.819987    2.213623   -0.694293
      4          9           0       -5.150425    3.029923    0.425729
      5          8           0        4.630421    0.450792    0.412641
      6          8           0        1.604376   -1.397320   -1.825186
      7          8           0        4.793901   -1.258966    1.729402
      8          8           0       -3.928408   -4.085028   -0.746561
      9          8           0       -1.867662   -3.172499   -1.535171
     10          7           0       -2.340862   -3.257371    0.941833
     11          7           0       -4.418717   -1.200549    0.381992
     12          6           0        3.847515    1.261711   -0.485483
     13          6           0        3.225377    0.431169   -1.608451
     14          6           0        2.754620    1.940521    0.357782
     15          6           0        4.827541    2.299770   -1.058334
     16          6           0        2.629182   -0.840402   -1.105240
     17          6           0        3.091940   -1.456037    0.014146
     18          6           0        2.124145    3.144434   -0.316102
     19          6           0        2.617197   -2.763067    0.570848
     20          6           0        6.119986    1.705708   -1.578222
     21          6           0        4.165773   -0.796312    0.772903
     22          6           0        2.577477   -3.877259   -0.474691
     23          6           0        1.313634   -2.596323    1.299558
     24          6           0        0.990893    3.683254    0.486797
     25          6           0        7.058774    2.785740   -2.051270
     26          6           0        3.963813   -4.289963   -0.903090
     27          6           0        0.094881   -2.961498    0.729256
     28          6           0        1.350525   -2.082941    2.604294
     29          6           0       -0.331062    3.373748    0.149106
     30          6           0        1.240340    4.519462    1.581628
     31          6           0       -1.099035   -2.846743    1.472881
     32          6           0        0.177256   -1.955128    3.337684
     33          6           0       -1.044482   -2.331386    2.788224
     34          6           0       -1.388105    3.896106    0.892245
     35          6           0        0.182570    5.037333    2.325715
     36          6           0       -1.133125    4.727522    1.981908
     37          6           0       -3.583270   -1.557003   -0.625857
     38          6           0       -3.299822   -0.704968   -1.704649
     39          6           0       -3.902664    0.558706   -1.753088
     40          6           0       -4.759094    0.924736   -0.717483
     41          6           0       -4.989371    0.011043    0.336432
     42          6           0       -5.448716    2.281126   -0.687915
     43          1           0        4.010887    0.170339   -2.371183
     44          1           0        2.444660    1.054469   -2.120739
     45          1           0        3.212217    2.259307    1.333137
     46          1           0        1.963845    1.180225    0.591845
     47          1           0        4.302637    2.853846   -1.880844
     48          1           0        5.071092    3.033737   -0.245979
     49          1           0        1.761510    2.865369   -1.341354
     50          1           0        2.897872    3.950895   -0.445940
     51          1           0        3.380442   -3.086814    1.348323
     52          1           0        6.609047    1.108178   -0.762377
     53          1           0        5.910145    0.998774   -2.424223
     54          1           0        2.052181   -4.765792   -0.032160
     55          1           0        1.985200   -3.549947   -1.369673
     56          1           0        6.593378    3.386986   -2.869974
     57          1           0        8.003000    2.332010   -2.439116
     58          1           0        7.319336    3.477403   -1.213416
     59          1           0        1.463956   -0.865456   -2.623698
     60          1           0        4.526119   -3.419633   -1.321069
     61          1           0        3.902085   -5.081561   -1.688774
     62          1           0        4.544989   -4.695270   -0.038805
     63          1           0        0.071111   -3.312158   -0.317479
     64          1           0        2.316174   -1.788911    3.045763
     65          1           0       -0.536142    2.715291   -0.707482
     66          1           0        2.277672    4.764877    1.853848
     67          1           0        0.210181   -1.551220    4.361014
     68          1           0       -1.961199   -2.226206    3.388675
     69          1           0       -2.426319    3.654079    0.616210
     70          1           0        0.386776    5.691602    3.185826
     71          1           0       -1.967690    5.137899    2.568381
     72          1           0       -2.966630   -3.565143    1.658115
     73          1           0       -2.602898   -1.030046   -2.495789
     74          1           0       -3.700847    1.248683   -2.588093
     75          1           0       -5.662957    0.276839    1.173789
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0891124      0.0545060      0.0399846
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2810.7901810779 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.435447082584     A.U. after   16 cycles
             Convg  =    0.6490D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000586437    0.000570458    0.000352127
      2        9          -0.000230841   -0.000291232   -0.000540199
      3        9           0.000100691   -0.000014950    0.000113612
      4        9          -0.000354045    0.000004673   -0.000223335
      5        8          -0.000257606    0.000131272    0.000652297
      6        8          -0.000601885    0.000653526    0.000664482
      7        8           0.000204601   -0.002048954   -0.001146238
      8        8          -0.001324421   -0.001017129    0.000346597
      9        8           0.000047428   -0.000297568    0.000030869
     10        7          -0.000960930    0.002594279    0.001050267
     11        7          -0.000082665   -0.000552187   -0.000291582
     12        6          -0.000814544   -0.000823466    0.000636115
     13        6          -0.000037534    0.000679696   -0.000180935
     14        6          -0.000848794   -0.000742746   -0.000866480
     15        6           0.001347874    0.001492350    0.000883178
     16        6           0.000153963    0.001035895    0.001461211
     17        6           0.001782032   -0.001656361   -0.001542347
     18        6          -0.000704050    0.000425345    0.000421706
     19        6          -0.000104547    0.001728348   -0.001191570
     20        6           0.000950857    0.000283333    0.000126550
     21        6          -0.000979611    0.001016481   -0.002156080
     22        6          -0.000823255   -0.001456210    0.000810273
     23        6          -0.002212968   -0.000263173    0.000703736
     24        6          -0.000246797    0.000356045    0.000016380
     25        6          -0.000293060   -0.000379036   -0.000201811
     26        6          -0.000128357   -0.000338930    0.000124728
     27        6           0.000791194   -0.000629087   -0.000875577
     28        6          -0.000934809    0.001797301   -0.000914660
     29        6          -0.000179670    0.000418616   -0.000502071
     30        6          -0.000406327    0.000412769   -0.000077054
     31        6           0.000898548   -0.002696634    0.001405459
     32        6           0.001276704   -0.000805437   -0.000196374
     33        6           0.001047673    0.000803917   -0.001573881
     34        6           0.000849373   -0.000050304   -0.000319210
     35        6          -0.000112038   -0.000157732    0.000344482
     36        6           0.000277411   -0.000259972    0.000213420
     37        6           0.001319029   -0.002161808    0.000456436
     38        6          -0.000110759   -0.000796157    0.000406681
     39        6          -0.000128456   -0.000087619    0.000515747
     40        6          -0.000158788    0.000452509   -0.000606189
     41        6          -0.000478510    0.002201122   -0.000371101
     42        6          -0.000273660    0.000307832    0.000272792
     43        1           0.000254367   -0.000261650    0.000420272
     44        1           0.000023697    0.000314749   -0.000407775
     45        1           0.000014313    0.000041367   -0.000480846
     46        1           0.000080579    0.000100912    0.000169640
     47        1           0.000181198    0.000553062    0.000369585
     48        1           0.000130486   -0.000192228    0.000552695
     49        1          -0.000010783   -0.000040078    0.000037098
     50        1           0.000559360    0.000263313    0.000088527
     51        1          -0.000061961    0.000071089    0.000151644
     52        1           0.000255366   -0.000193165    0.000039840
     53        1           0.000066959   -0.000369918    0.000304633
     54        1           0.000096174   -0.000884445    0.000271261
     55        1          -0.000327497   -0.000096215    0.000189060
     56        1          -0.000050928    0.000176924    0.000194877
     57        1           0.000151988   -0.000129295    0.000041745
     58        1           0.000080556    0.000118931   -0.000129128
     59        1          -0.000299226    0.000087907    0.000213182
     60        1           0.000448564    0.000030031    0.000130980
     61        1           0.000072561   -0.000148813    0.000119166
     62        1           0.000326308   -0.000236026   -0.000150105
     63        1          -0.000102086    0.000985103   -0.000165743
     64        1          -0.000371436    0.000117945   -0.000037672
     65        1           0.000019591   -0.000100098   -0.000092299
     66        1          -0.000109210   -0.000022149    0.000024469
     67        1           0.000068019    0.000054227    0.000113809
     68        1           0.000100451    0.000405606   -0.000350447
     69        1          -0.000065740   -0.000028731    0.000349002
     70        1          -0.000065732   -0.000138887    0.000102095
     71        1           0.000121643   -0.000186232    0.000088582
     72        1           0.000134784   -0.000520127    0.000139161
     73        1           0.000258840   -0.000098136   -0.000255692
     74        1           0.000180282    0.000025003   -0.000124265
     75        1          -0.000006377    0.000460944   -0.000149803
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002696634 RMS     0.000698151

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003798565 RMS     0.000674109
 Search for a local minimum.
 Step number  14 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   10   11   12    9   13
                                                     14
 DE=  1.79D-04 DEPred=-7.14D-04 R=-2.50D-01
 Trust test=-2.50D-01 RLast= 4.15D-01 DXMaxT set to 2.14D-01
     Eigenvalues ---    0.00099   0.00254   0.00284   0.00333   0.00380
     Eigenvalues ---    0.00448   0.00467   0.00496   0.00516   0.00632
     Eigenvalues ---    0.00726   0.00890   0.00918   0.01134   0.01160
     Eigenvalues ---    0.01352   0.01439   0.01517   0.01565   0.01634
     Eigenvalues ---    0.01707   0.01726   0.01816   0.01899   0.01946
     Eigenvalues ---    0.01996   0.02062   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02163   0.02169   0.02181   0.02216
     Eigenvalues ---    0.02237   0.02246   0.02278   0.02296   0.02306
     Eigenvalues ---    0.02632   0.03515   0.03552   0.03674   0.03793
     Eigenvalues ---    0.03896   0.03997   0.04360   0.04724   0.04797
     Eigenvalues ---    0.04882   0.04904   0.04969   0.04972   0.05446
     Eigenvalues ---    0.05524   0.05607   0.05638   0.05654   0.05684
     Eigenvalues ---    0.05723   0.05827   0.06574   0.07317   0.08112
     Eigenvalues ---    0.08278   0.08469   0.08495   0.08725   0.09273
     Eigenvalues ---    0.09384   0.10027   0.10087   0.10288   0.10537
     Eigenvalues ---    0.11640   0.12019   0.12100   0.12320   0.12335
     Eigenvalues ---    0.12730   0.13067   0.15475   0.15497   0.15952
     Eigenvalues ---    0.15967   0.15993   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16003   0.16020   0.16030
     Eigenvalues ---    0.16039   0.16091   0.16202   0.17077   0.18383
     Eigenvalues ---    0.19856   0.20455   0.21476   0.21864   0.21906
     Eigenvalues ---    0.21996   0.22001   0.22019   0.22073   0.22165
     Eigenvalues ---    0.22439   0.22647   0.22935   0.23380   0.23505
     Eigenvalues ---    0.23526   0.23593   0.24176   0.24516   0.24752
     Eigenvalues ---    0.24908   0.24987   0.24995   0.25000   0.25017
     Eigenvalues ---    0.25183   0.25433   0.26053   0.27391   0.28262
     Eigenvalues ---    0.28331   0.28748   0.29487   0.29800   0.29973
     Eigenvalues ---    0.30190   0.30268   0.30396   0.31217   0.31616
     Eigenvalues ---    0.32079   0.32250   0.33130   0.33335   0.33840
     Eigenvalues ---    0.33861   0.33898   0.33986   0.33994   0.34081
     Eigenvalues ---    0.34121   0.34150   0.34229   0.34253   0.34266
     Eigenvalues ---    0.34271   0.34279   0.34299   0.34339   0.34391
     Eigenvalues ---    0.34522   0.34648   0.34803   0.35150   0.35166
     Eigenvalues ---    0.35191   0.35229   0.35250   0.35270   0.35272
     Eigenvalues ---    0.35288   0.35369   0.35584   0.35791   0.36550
     Eigenvalues ---    0.36910   0.38492   0.39500   0.42141   0.42299
     Eigenvalues ---    0.42350   0.42893   0.43389   0.44114   0.45181
     Eigenvalues ---    0.45832   0.46073   0.46463   0.46483   0.46509
     Eigenvalues ---    0.46516   0.47005   0.47382   0.47650   0.48573
     Eigenvalues ---    0.49665   0.50333   0.51480   0.51518   0.52084
     Eigenvalues ---    0.52935   0.53675   0.53909   0.62052   0.71976
     Eigenvalues ---    0.76277   0.83223   0.95592   0.983561000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13
 RFO step:  Lambda=-3.38831299D-04.
 DIIS coeffs:      0.45963      0.54037
 Maximum step size (   0.214) exceeded in Quadratic search.
    -- Step size scaled by   0.919
 Iteration  1 RMS(Cart)=  0.14809561 RMS(Int)=  0.00235871
 Iteration  2 RMS(Cart)=  0.01089569 RMS(Int)=  0.00002641
 Iteration  3 RMS(Cart)=  0.00003555 RMS(Int)=  0.00002527
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002527
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.65354  -0.00165  -0.00371   0.00148  -0.00223   2.65131
    R2        2.65577  -0.00014  -0.00262   0.00154  -0.00108   2.65469
    R3        3.03665  -0.00003   0.00128   0.00039   0.00167   3.03832
    R4        3.30786   0.00063   0.00400  -0.00150   0.00250   3.31036
    R5        2.59358   0.00066   0.00099  -0.00023   0.00076   2.59434
    R6        2.59449   0.00010   0.00052  -0.00028   0.00023   2.59473
    R7        2.59786  -0.00004  -0.00009  -0.00027  -0.00036   2.59750
    R8        2.72354  -0.00129  -0.00036  -0.00110  -0.00147   2.72207
    R9        2.60546  -0.00196  -0.00161  -0.00060  -0.00221   2.60326
   R10        2.59017  -0.00106  -0.00026  -0.00041  -0.00068   2.58950
   R11        1.83237  -0.00022  -0.00025  -0.00006  -0.00031   1.83207
   R12        2.33248  -0.00193  -0.00007  -0.00077  -0.00084   2.33164
   R13        2.66764  -0.00176  -0.00148  -0.00015  -0.00164   2.66600
   R14        1.88913   0.00017   0.00074  -0.00037   0.00037   1.88950
   R15        2.56390  -0.00166  -0.00145  -0.00067  -0.00212   2.56178
   R16        2.53229  -0.00161  -0.00089  -0.00083  -0.00172   2.53057
   R17        2.88944   0.00062   0.00038   0.00103   0.00140   2.89084
   R18        2.90692  -0.00088  -0.00339   0.00049  -0.00290   2.90403
   R19        2.90685  -0.00375  -0.00471  -0.00215  -0.00687   2.89998
   R20        2.81915  -0.00093   0.00015  -0.00073  -0.00059   2.81856
   R21        2.12694  -0.00055  -0.00085  -0.00002  -0.00087   2.12607
   R22        2.12160   0.00000   0.00005  -0.00009  -0.00004   2.12156
   R23        2.86655  -0.00112  -0.00249  -0.00001  -0.00250   2.86405
   R24        2.12318  -0.00042  -0.00012  -0.00019  -0.00031   2.12287
   R25        2.11966   0.00015   0.00062  -0.00003   0.00059   2.12025
   R26        2.86193  -0.00124  -0.00105  -0.00101  -0.00207   2.85986
   R27        2.12041  -0.00054  -0.00083  -0.00008  -0.00092   2.11949
   R28        2.11948   0.00044   0.00138  -0.00014   0.00124   2.12073
   R29        2.56765  -0.00380  -0.00333  -0.00042  -0.00375   2.56390
   R30        2.83057  -0.00149  -0.00057  -0.00069  -0.00126   2.82931
   R31        2.77993  -0.00059   0.00055  -0.00057  -0.00001   2.77992
   R32        2.81514  -0.00003   0.00006  -0.00010  -0.00004   2.81510
   R33        2.12165  -0.00005   0.00017  -0.00012   0.00004   2.12170
   R34        2.12616  -0.00062  -0.00146   0.00007  -0.00139   2.12477
   R35        2.88835  -0.00332  -0.00601  -0.00117  -0.00718   2.88116
   R36        2.83969  -0.00131   0.00078  -0.00195  -0.00117   2.83852
   R37        2.14783   0.00017   0.00099  -0.00025   0.00074   2.14857
   R38        2.84814   0.00022   0.00082  -0.00020   0.00062   2.84876
   R39        2.12275  -0.00015  -0.00026  -0.00003  -0.00029   2.12246
   R40        2.12080  -0.00041  -0.00091   0.00001  -0.00090   2.11990
   R41        2.85078  -0.00101  -0.00085  -0.00068  -0.00153   2.84925
   R42        2.12227  -0.00032   0.00047  -0.00046   0.00001   2.12228
   R43        2.12030  -0.00026  -0.00032   0.00000  -0.00032   2.11998
   R44        2.63477   0.00123   0.00169  -0.00006   0.00162   2.63639
   R45        2.65051  -0.00112  -0.00057  -0.00069  -0.00126   2.64925
   R46        2.64386   0.00053   0.00015   0.00016   0.00031   2.64416
   R47        2.64570   0.00026  -0.00013   0.00022   0.00009   2.64578
   R48        2.11140  -0.00027  -0.00051  -0.00005  -0.00056   2.11084
   R49        2.11097  -0.00020  -0.00032  -0.00006  -0.00038   2.11059
   R50        2.11133  -0.00019  -0.00039  -0.00003  -0.00042   2.11091
   R51        2.11140  -0.00039  -0.00078  -0.00002  -0.00081   2.11059
   R52        2.11087  -0.00016  -0.00013  -0.00012  -0.00025   2.11062
   R53        2.11196  -0.00035  -0.00072  -0.00002  -0.00073   2.11122
   R54        2.66685   0.00063   0.00121   0.00052   0.00173   2.66857
   R55        2.08657   0.00050   0.00052   0.00031   0.00083   2.08740
   R56        2.62581   0.00166   0.00160   0.00050   0.00211   2.62792
   R57        2.08198   0.00033   0.00094  -0.00015   0.00079   2.08277
   R58        2.63375   0.00090   0.00047   0.00040   0.00086   2.63461
   R59        2.07815   0.00002   0.00004  -0.00003   0.00001   2.07817
   R60        2.63258   0.00060   0.00082  -0.00001   0.00080   2.63338
   R61        2.07903   0.00011   0.00017   0.00002   0.00019   2.07922
   R62        2.67160  -0.00269  -0.00287  -0.00096  -0.00384   2.66777
   R63        2.62945   0.00009   0.00013   0.00012   0.00025   2.62970
   R64        2.07993   0.00007   0.00032  -0.00008   0.00024   2.08017
   R65        2.08039  -0.00027  -0.00025  -0.00016  -0.00041   2.07998
   R66        2.63455   0.00056   0.00068   0.00008   0.00076   2.63531
   R67        2.08098  -0.00015  -0.00085   0.00021  -0.00064   2.08034
   R68        2.63564   0.00054   0.00033   0.00010   0.00044   2.63607
   R69        2.07832   0.00018   0.00034   0.00002   0.00036   2.07868
   R70        2.07772   0.00023   0.00043   0.00002   0.00046   2.07817
   R71        2.65242   0.00012   0.00020  -0.00008   0.00012   2.65254
   R72        2.64740  -0.00146  -0.00023  -0.00119  -0.00141   2.64598
   R73        2.08494  -0.00001   0.00023  -0.00003   0.00020   2.08514
   R74        2.63204  -0.00163   0.00008  -0.00157  -0.00148   2.63055
   R75        2.08216   0.00002   0.00022  -0.00014   0.00008   2.08223
   R76        2.67154   0.00078   0.00056   0.00006   0.00062   2.67216
   R77        2.87602  -0.00010   0.00108  -0.00131  -0.00024   2.87578
   R78        2.09200  -0.00033  -0.00027  -0.00022  -0.00050   2.09150
    A1        2.03144   0.00042   0.00413  -0.00157   0.00257   2.03401
    A2        1.91010  -0.00053  -0.00249  -0.00063  -0.00314   1.90696
    A3        1.87848   0.00026  -0.00667   0.00247  -0.00421   1.87427
    A4        1.98297   0.00001  -0.00181   0.00083  -0.00097   1.98200
    A5        1.84682  -0.00152  -0.00169  -0.00168  -0.00337   1.84345
    A6        1.79417   0.00150   0.00888   0.00104   0.00990   1.80408
    A7        2.08139  -0.00117  -0.00332  -0.00151  -0.00481   2.07658
    A8        1.89437  -0.00052  -0.00220  -0.00053  -0.00273   1.89164
    A9        2.25785  -0.00128  -0.00422   0.00080  -0.00314   2.25471
   A10        2.06991   0.00067  -0.00248   0.00070  -0.00151   2.06840
   A11        1.95053   0.00053   0.00197  -0.00093   0.00132   1.95185
   A12        2.06521  -0.00114  -0.00146  -0.00120  -0.00266   2.06255
   A13        1.95312   0.00009  -0.00203  -0.00045  -0.00248   1.95064
   A14        1.86776  -0.00008   0.00061  -0.00182  -0.00122   1.86654
   A15        1.83971  -0.00036  -0.00189  -0.00122  -0.00311   1.83660
   A16        1.93181   0.00048   0.00331   0.00497   0.00828   1.94010
   A17        1.93081  -0.00003   0.00114  -0.00074   0.00040   1.93120
   A18        1.93800  -0.00015  -0.00148  -0.00113  -0.00261   1.93538
   A19        1.95828  -0.00059   0.00039  -0.00112  -0.00075   1.95754
   A20        1.91730  -0.00007  -0.00121  -0.00082  -0.00203   1.91527
   A21        1.89284   0.00063   0.00158   0.00189   0.00347   1.89631
   A22        1.88596   0.00052  -0.00039  -0.00006  -0.00045   1.88551
   A23        1.92753  -0.00029   0.00020   0.00050   0.00071   1.92824
   A24        1.88048  -0.00020  -0.00065  -0.00040  -0.00105   1.87943
   A25        1.98448   0.00149   0.00195   0.00207   0.00402   1.98850
   A26        1.88781  -0.00057  -0.00184  -0.00256  -0.00439   1.88342
   A27        1.89247  -0.00040   0.00050   0.00159   0.00208   1.89456
   A28        1.90683  -0.00043  -0.00088  -0.00224  -0.00312   1.90371
   A29        1.91521  -0.00039   0.00012   0.00151   0.00162   1.91683
   A30        1.87371   0.00025   0.00004  -0.00056  -0.00051   1.87320
   A31        1.98979  -0.00071  -0.00012  -0.00146  -0.00158   1.98821
   A32        1.88407   0.00000  -0.00121  -0.00055  -0.00177   1.88231
   A33        1.88623  -0.00003  -0.00157   0.00063  -0.00094   1.88529
   A34        1.91908   0.00027  -0.00051   0.00048  -0.00004   1.91904
   A35        1.89654   0.00046   0.00126   0.00111   0.00237   1.89891
   A36        1.88532   0.00003   0.00228  -0.00016   0.00212   1.88744
   A37        2.05777   0.00080  -0.00089   0.00171   0.00082   2.05859
   A38        2.09818  -0.00093   0.00171  -0.00113   0.00059   2.09877
   A39        2.12701   0.00013  -0.00090  -0.00051  -0.00140   2.12561
   A40        2.20633  -0.00248   0.00257  -0.00229   0.00029   2.20662
   A41        2.06047   0.00018  -0.00164   0.00014  -0.00148   2.05899
   A42        2.01638   0.00230  -0.00097   0.00215   0.00118   2.01756
   A43        1.94315  -0.00106  -0.00271  -0.00093  -0.00364   1.93951
   A44        1.92053   0.00038   0.00037   0.00166   0.00203   1.92256
   A45        1.91168   0.00025   0.00153  -0.00138   0.00015   1.91183
   A46        1.91385   0.00033  -0.00017   0.00158   0.00142   1.91527
   A47        1.90295   0.00029   0.00066  -0.00100  -0.00035   1.90260
   A48        1.87015  -0.00015   0.00045   0.00008   0.00052   1.87067
   A49        1.97153   0.00041   0.00021  -0.00134  -0.00116   1.97037
   A50        1.93730  -0.00209  -0.00509  -0.00165  -0.00675   1.93054
   A51        1.86497   0.00098   0.00264   0.00255   0.00520   1.87017
   A52        1.97150   0.00049   0.00199  -0.00431  -0.00233   1.96917
   A53        1.85223  -0.00014   0.00187   0.00242   0.00429   1.85652
   A54        1.85712   0.00051  -0.00129   0.00331   0.00204   1.85916
   A55        1.93716   0.00001  -0.00047   0.00022  -0.00025   1.93691
   A56        1.90804  -0.00017  -0.00084  -0.00030  -0.00114   1.90689
   A57        1.92441  -0.00015  -0.00087  -0.00064  -0.00151   1.92291
   A58        1.91554   0.00016   0.00069   0.00047   0.00115   1.91669
   A59        1.90843   0.00010  -0.00003   0.00057   0.00053   1.90897
   A60        1.86902   0.00006   0.00160  -0.00033   0.00127   1.87029
   A61        1.94984  -0.00172  -0.00332  -0.00078  -0.00416   1.94568
   A62        2.11399   0.00086   0.00289   0.00029   0.00314   2.11713
   A63        2.21815   0.00092   0.00057   0.00126   0.00177   2.21992
   A64        1.94959   0.00010   0.00032   0.00046   0.00078   1.95037
   A65        1.89584  -0.00061  -0.00307  -0.00119  -0.00427   1.89157
   A66        1.92485  -0.00004   0.00198  -0.00145   0.00053   1.92538
   A67        1.90212   0.00053   0.00213   0.00101   0.00314   1.90526
   A68        1.91600  -0.00006  -0.00097   0.00072  -0.00025   1.91575
   A69        1.87361   0.00008  -0.00042   0.00046   0.00003   1.87364
   A70        2.13042  -0.00040   0.00223  -0.00303  -0.00079   2.12963
   A71        2.05884   0.00051  -0.00154   0.00277   0.00123   2.06007
   A72        2.09365  -0.00010  -0.00078   0.00038  -0.00040   2.09325
   A73        2.10446   0.00030  -0.00079   0.00125   0.00046   2.10491
   A74        2.09666  -0.00034   0.00012  -0.00101  -0.00089   2.09577
   A75        2.08200   0.00005   0.00068  -0.00022   0.00045   2.08246
   A76        1.93494  -0.00002  -0.00042   0.00011  -0.00031   1.93463
   A77        1.92240  -0.00001  -0.00027   0.00005  -0.00023   1.92218
   A78        1.93212   0.00000  -0.00022   0.00011  -0.00010   1.93201
   A79        1.89257   0.00000   0.00009  -0.00010   0.00000   1.89257
   A80        1.88968   0.00002   0.00054  -0.00012   0.00042   1.89010
   A81        1.89093   0.00001   0.00031  -0.00006   0.00025   1.89118
   A82        1.93438  -0.00027  -0.00170   0.00017  -0.00153   1.93285
   A83        1.92073  -0.00008  -0.00044   0.00001  -0.00043   1.92030
   A84        1.93638  -0.00027  -0.00119  -0.00008  -0.00126   1.93511
   A85        1.89305   0.00018   0.00075  -0.00004   0.00071   1.89376
   A86        1.88608   0.00029   0.00216  -0.00027   0.00189   1.88797
   A87        1.89197   0.00018   0.00054   0.00020   0.00075   1.89272
   A88        2.09750  -0.00015   0.00024   0.00020   0.00047   2.09796
   A89        2.08261  -0.00025   0.00149  -0.00187  -0.00033   2.08228
   A90        2.10266   0.00039  -0.00152   0.00162   0.00015   2.10281
   A91        2.09721  -0.00057  -0.00047  -0.00070  -0.00118   2.09604
   A92        2.08689   0.00006  -0.00167   0.00079  -0.00089   2.08600
   A93        2.09906   0.00052   0.00215  -0.00006   0.00209   2.10115
   A94        2.10020  -0.00005  -0.00037  -0.00005  -0.00041   2.09978
   A95        2.09056   0.00007   0.00055  -0.00009   0.00046   2.09102
   A96        2.09243  -0.00002  -0.00019   0.00014  -0.00005   2.09238
   A97        2.09952   0.00006  -0.00030   0.00029  -0.00001   2.09951
   A98        2.08831  -0.00001   0.00101  -0.00040   0.00060   2.08891
   A99        2.09536  -0.00005  -0.00071   0.00011  -0.00059   2.09477
   A100       2.12040   0.00069  -0.00178   0.00195   0.00018   2.12058
   A101       2.08287  -0.00116   0.00098  -0.00162  -0.00063   2.08224
   A102       2.07973   0.00047   0.00061  -0.00038   0.00023   2.07996
   A103       2.10377   0.00036   0.00095   0.00044   0.00140   2.10517
   A104       2.09350  -0.00011  -0.00041  -0.00021  -0.00062   2.09288
   A105       2.08592  -0.00024  -0.00055  -0.00023  -0.00078   2.08514
   A106       2.09422   0.00001  -0.00045   0.00011  -0.00035   2.09388
   A107       2.10615  -0.00044  -0.00089  -0.00059  -0.00148   2.10467
   A108       2.08280   0.00043   0.00133   0.00047   0.00179   2.08459
   A109       2.09619  -0.00006   0.00001   0.00011   0.00012   2.09632
   A110       2.09326   0.00030  -0.00049   0.00070   0.00021   2.09347
   A111       2.09373  -0.00024   0.00048  -0.00081  -0.00033   2.09340
   A112       2.09674   0.00003  -0.00007  -0.00007  -0.00014   2.09661
   A113       2.09195   0.00000  -0.00004   0.00007   0.00002   2.09198
   A114       2.09449  -0.00003   0.00011   0.00000   0.00011   2.09460
   A115       2.09171  -0.00004   0.00005  -0.00006  -0.00001   2.09170
   A116       2.09518   0.00003   0.00015  -0.00001   0.00014   2.09532
   A117       2.09630   0.00001  -0.00020   0.00007  -0.00013   2.09617
   A118       2.04992   0.00105   0.00039   0.00114   0.00153   2.05145
   A119       2.09664  -0.00167  -0.00173  -0.00153  -0.00325   2.09339
   A120       2.13625   0.00063   0.00111   0.00042   0.00153   2.13779
   A121       2.07971   0.00040   0.00020   0.00049   0.00069   2.08040
   A122       2.09420  -0.00001   0.00092  -0.00028   0.00064   2.09484
   A123       2.10923  -0.00039  -0.00111  -0.00018  -0.00129   2.10794
   A124       2.06682  -0.00068  -0.00082  -0.00071  -0.00153   2.06530
   A125       2.10858   0.00034   0.00019   0.00055   0.00074   2.10933
   A126       2.10777   0.00034   0.00063   0.00017   0.00080   2.10856
   A127       2.07671   0.00001  -0.00038   0.00040   0.00002   2.07673
   A128       2.12620  -0.00110  -0.00160  -0.00117  -0.00277   2.12343
   A129       2.08027   0.00109   0.00198   0.00077   0.00275   2.08302
   A130       2.14164   0.00078   0.00135   0.00059   0.00195   2.14358
   A131       2.03810  -0.00073  -0.00229  -0.00043  -0.00272   2.03538
   A132       2.10345  -0.00005   0.00094  -0.00017   0.00077   2.10422
   A133       1.82295   0.00004  -0.00047   0.00053   0.00006   1.82301
   A134       1.82024  -0.00014  -0.00016   0.00000  -0.00016   1.82008
   A135       2.00242  -0.00004   0.00067  -0.00079  -0.00011   2.00231
   A136       1.82065   0.00016  -0.00125   0.00079  -0.00045   1.82020
   A137       1.99179   0.00007  -0.00013  -0.00010  -0.00023   1.99156
   A138       1.98544  -0.00008   0.00107  -0.00025   0.00082   1.98626
    D1        2.77810   0.00108   0.05382   0.00282   0.05667   2.83477
    D2       -0.47915   0.00014   0.01313   0.00956   0.02265  -0.45650
    D3        0.47470   0.00097   0.05188   0.00486   0.05677   0.53147
    D4       -2.78255   0.00003   0.01119   0.01159   0.02275  -2.75980
    D5       -1.51235   0.00189   0.04953   0.00587   0.05543  -1.45692
    D6        1.51357   0.00095   0.00884   0.01261   0.02142   1.53499
    D7        1.17150   0.00049   0.02427  -0.01642   0.00786   1.17936
    D8       -1.94162   0.00012   0.03154  -0.01730   0.01425  -1.92737
    D9       -2.92855   0.00025   0.02446  -0.01788   0.00658  -2.92196
   D10        0.24152  -0.00012   0.03172  -0.01875   0.01298   0.25449
   D11       -0.84415   0.00030   0.02576  -0.01718   0.00856  -0.83559
   D12        2.32592  -0.00007   0.03302  -0.01806   0.01495   2.34087
   D13       -0.70049  -0.00039  -0.00390  -0.00370  -0.00761  -0.70810
   D14        1.41855   0.00022  -0.00064   0.00097   0.00032   1.41887
   D15       -2.80028  -0.00018  -0.00298  -0.00180  -0.00478  -2.80507
   D16       -2.91289   0.00100  -0.00270   0.01413   0.01139  -2.90150
   D17        0.27796  -0.00023  -0.00571  -0.00170  -0.00740   0.27055
   D18        0.06321   0.00018  -0.00829   0.00622  -0.00207   0.06115
   D19       -3.05574   0.00000  -0.00483   0.00246  -0.00237  -3.05811
   D20       -0.62634   0.00038   0.00741   0.00595   0.01338  -0.61296
   D21        2.53578   0.00004   0.01539   0.00835   0.02378   2.55956
   D22        2.62457   0.00125   0.04623  -0.00049   0.04570   2.67027
   D23       -0.49650   0.00091   0.05421   0.00191   0.05610  -0.44040
   D24       -3.11208  -0.00057   0.00952  -0.00114   0.00837  -3.10371
   D25        0.00034  -0.00023   0.00200  -0.00028   0.00172   0.00207
   D26        0.00379   0.00003  -0.00279   0.00096  -0.00183   0.00196
   D27       -3.13730   0.00012  -0.00432   0.00021  -0.00412  -3.14142
   D28        0.77506   0.00070   0.00637   0.00440   0.01077   0.78584
   D29       -1.32315   0.00047   0.00743   0.00577   0.01320  -1.30995
   D30        2.90894   0.00038   0.00798   0.00562   0.01359   2.92253
   D31       -1.30660   0.00041   0.00472   0.00365   0.00837  -1.29824
   D32        2.87837   0.00018   0.00578   0.00502   0.01080   2.88917
   D33        0.82727   0.00010   0.00632   0.00487   0.01119   0.83846
   D34        2.82085   0.00029   0.00347   0.00212   0.00559   2.82644
   D35        0.72263   0.00005   0.00453   0.00349   0.00802   0.73065
   D36       -1.32846  -0.00003   0.00508   0.00334   0.00841  -1.32005
   D37        2.82314  -0.00031   0.00300  -0.00469  -0.00170   2.82145
   D38        0.70193  -0.00033   0.00416  -0.00137   0.00280   0.70473
   D39       -1.32475  -0.00010   0.00483  -0.00019   0.00464  -1.32011
   D40       -1.32761   0.00005   0.00289  -0.00343  -0.00054  -1.32815
   D41        2.83436   0.00003   0.00406  -0.00010   0.00396   2.83832
   D42        0.80768   0.00025   0.00473   0.00107   0.00580   0.81348
   D43        0.82397   0.00025   0.00566  -0.00165   0.00400   0.82797
   D44       -1.29724   0.00023   0.00682   0.00168   0.00850  -1.28875
   D45        2.95926   0.00045   0.00749   0.00285   0.01034   2.96961
   D46        0.85418   0.00016  -0.00030  -0.00177  -0.00206   0.85211
   D47        2.99183   0.00003  -0.00192  -0.00253  -0.00446   2.98737
   D48       -1.25627   0.00005  -0.00070  -0.00269  -0.00339  -1.25966
   D49       -1.26022   0.00028   0.00266  -0.00009   0.00258  -1.25765
   D50        0.87743   0.00016   0.00104  -0.00085   0.00018   0.87761
   D51        2.91251   0.00017   0.00226  -0.00101   0.00125   2.91377
   D52        2.87080  -0.00021  -0.00135  -0.00514  -0.00649   2.86431
   D53       -1.27473  -0.00034  -0.00297  -0.00591  -0.00888  -1.28361
   D54        0.76036  -0.00032  -0.00175  -0.00606  -0.00781   0.75254
   D55        2.68348   0.00006   0.00719  -0.00273   0.00446   2.68794
   D56       -0.48115   0.00022   0.00371   0.00108   0.00479  -0.47636
   D57       -1.48338  -0.00004   0.00566  -0.00450   0.00115  -1.48223
   D58        1.63517   0.00012   0.00218  -0.00069   0.00149   1.63666
   D59        0.56945  -0.00014   0.00476  -0.00473   0.00003   0.56947
   D60       -2.59518   0.00003   0.00128  -0.00092   0.00036  -2.59482
   D61        3.04945   0.00014   0.01054   0.01843   0.02897   3.07842
   D62        0.92379   0.00018   0.01231   0.01592   0.02823   0.95202
   D63       -1.12777  -0.00001   0.01063   0.01567   0.02630  -1.10146
   D64       -1.12314   0.00010   0.00885   0.01493   0.02378  -1.09936
   D65        3.03438   0.00013   0.01063   0.01242   0.02304   3.05742
   D66        0.98283  -0.00006   0.00895   0.01217   0.02111   1.00394
   D67        0.92675  -0.00008   0.00846   0.01382   0.02227   0.94902
   D68       -1.19891  -0.00004   0.01023   0.01131   0.02153  -1.17738
   D69        3.03272  -0.00023   0.00855   0.01106   0.01960   3.05232
   D70       -3.08633  -0.00007   0.00040  -0.00344  -0.00305  -3.08937
   D71       -0.97089   0.00003   0.00040  -0.00291  -0.00252  -0.97341
   D72        1.07940  -0.00009   0.00133  -0.00387  -0.00254   1.07687
   D73        1.07849   0.00022   0.00243  -0.00206   0.00037   1.07887
   D74       -3.08925   0.00032   0.00243  -0.00154   0.00090  -3.08835
   D75       -1.03896   0.00020   0.00337  -0.00250   0.00088  -1.03808
   D76       -0.98164  -0.00024  -0.00078  -0.00280  -0.00358  -0.98522
   D77        1.13380  -0.00014  -0.00078  -0.00227  -0.00305   1.13075
   D78       -3.09909  -0.00026   0.00016  -0.00323  -0.00307  -3.10216
   D79        0.03240  -0.00091  -0.01141  -0.00364  -0.01506   0.01734
   D80       -3.11006  -0.00055  -0.01762  -0.00214  -0.01976  -3.12981
   D81       -3.08563  -0.00110  -0.00781  -0.00758  -0.01540  -3.10104
   D82        0.05510  -0.00074  -0.01402  -0.00608  -0.02011   0.03499
   D83        0.87729  -0.00047  -0.02505   0.02393  -0.00111   0.87618
   D84       -1.35764   0.00028  -0.02368   0.03227   0.00859  -1.34905
   D85        2.90761   0.00020  -0.02100   0.02773   0.00674   2.91435
   D86       -2.26346  -0.00082  -0.01897   0.02247   0.00350  -2.25996
   D87        1.78479  -0.00007  -0.01760   0.03080   0.01320   1.79799
   D88       -0.23314  -0.00015  -0.01492   0.02626   0.01134  -0.22180
   D89        0.07348   0.00095   0.01525   0.00678   0.02203   0.09552
   D90       -3.01074  -0.00041   0.01183  -0.01158   0.00025  -3.01049
   D91       -3.06888   0.00127   0.00973   0.00812   0.01784  -3.05104
   D92        0.13009  -0.00009   0.00632  -0.01024  -0.00395   0.12614
   D93       -1.74539  -0.00007   0.03974  -0.01481   0.02494  -1.72045
   D94        1.40867  -0.00015   0.03885  -0.01681   0.02204   1.43071
   D95        0.38415  -0.00008   0.03830  -0.01225   0.02605   0.41019
   D96       -2.74497  -0.00016   0.03740  -0.01426   0.02315  -2.72182
   D97        2.42670   0.00010   0.03912  -0.01183   0.02729   2.45399
   D98       -0.70242   0.00002   0.03823  -0.01384   0.02439  -0.67803
   D99        1.20958   0.00115   0.00851   0.01876   0.02726   1.23684
   D100      -2.97506   0.00147   0.00933   0.01952   0.02885  -2.94621
   D101      -0.92621   0.00118   0.00813   0.01854   0.02667  -0.89954
   D102      -2.85664  -0.00097   0.00336   0.01168   0.01505  -2.84159
   D103      -0.75810  -0.00065   0.00419   0.01244   0.01663  -0.74146
   D104       1.29076  -0.00094   0.00298   0.01146   0.01445   1.30521
   D105      -0.82829  -0.00018   0.00402   0.01489   0.01891  -0.80938
   D106       1.27026   0.00014   0.00485   0.01565   0.02049   1.29075
   D107      -2.96408  -0.00015   0.00364   0.01467   0.01831  -2.94577
   D108       1.77874  -0.00115   0.03031  -0.00407   0.02626   1.80499
   D109      -1.38784  -0.00059   0.02658   0.00141   0.02801  -1.35983
   D110      -0.45621  -0.00036   0.03265   0.00266   0.03531  -0.42091
   D111       2.66040   0.00020   0.02892   0.00814   0.03706   2.69746
   D112      -2.48166  -0.00077   0.03012   0.00000   0.03011  -2.45155
   D113       0.63495  -0.00021   0.02639   0.00548   0.03186   0.66681
   D114      -1.03873   0.00000  -0.00282   0.00130  -0.00152  -1.04025
   D115      -3.13349   0.00002  -0.00249   0.00132  -0.00117  -3.13466
   D116       1.05879   0.00001  -0.00256   0.00130  -0.00127   1.05753
   D117       3.13344   0.00010  -0.00192   0.00122  -0.00069   3.13274
   D118       1.03868   0.00012  -0.00158   0.00124  -0.00034   1.03833
   D119      -1.05223   0.00011  -0.00166   0.00121  -0.00044  -1.05267
   D120       1.08809  -0.00013  -0.00424   0.00103  -0.00321   1.08487
   D121      -1.00667  -0.00010  -0.00391   0.00104  -0.00287  -1.00954
   D122      -3.09758  -0.00011  -0.00398   0.00102  -0.00296  -3.10054
   D123      -1.01723  -0.00013   0.00528  -0.00691  -0.00163  -1.01887
   D124      -3.11114  -0.00012   0.00572  -0.00697  -0.00126  -3.11240
   D125       1.07820  -0.00012   0.00609  -0.00718  -0.00110   1.07710
   D126      -3.11210   0.00022   0.00750  -0.00638   0.00113  -3.11097
   D127       1.07718   0.00023   0.00794  -0.00644   0.00150   1.07868
   D128      -1.01666   0.00023   0.00831  -0.00665   0.00166  -1.01500
   D129       1.12362  -0.00015   0.00733  -0.00794  -0.00060   1.12301
   D130      -0.97029  -0.00014   0.00777  -0.00800  -0.00022  -0.97052
   D131      -3.06413  -0.00014   0.00814  -0.00821  -0.00007  -3.06420
   D132       3.08908   0.00127   0.00599   0.00860   0.01461   3.10368
   D133      -0.08373   0.00080   0.02125   0.00681   0.02804  -0.05568
   D134      -0.02705   0.00069   0.00981   0.00299   0.01280  -0.01425
   D135       3.08334   0.00022   0.02506   0.00119   0.02623   3.10957
   D136      -3.10097  -0.00092  -0.00596  -0.00851  -0.01447  -3.11544
   D137       0.03289  -0.00060  -0.00625  -0.00383  -0.01008   0.02281
   D138       0.01618  -0.00038  -0.00956  -0.00320  -0.01276   0.00342
   D139      -3.13314  -0.00006  -0.00984   0.00148  -0.00837  -3.14151
   D140      -3.12552  -0.00013  -0.00144  -0.00249  -0.00394  -3.12946
   D141       0.01555  -0.00010  -0.00248  -0.00150  -0.00398   0.01157
   D142       0.00370  -0.00005  -0.00056  -0.00051  -0.00107   0.00263
   D143      -3.13841  -0.00002  -0.00160   0.00048  -0.00112  -3.13953
   D144       3.12901   0.00008   0.00086   0.00176   0.00261   3.13162
   D145      -0.01474   0.00009   0.00146   0.00166   0.00311  -0.01163
   D146      -0.00027   0.00000  -0.00002  -0.00023  -0.00025  -0.00052
   D147       3.13916   0.00001   0.00058  -0.00033   0.00025   3.13941
   D148      -3.09763  -0.00088   0.00221   0.00193   0.00416  -3.09347
   D149       0.02347  -0.00056  -0.00576  -0.00049  -0.00624   0.01724
   D150       0.07554  -0.00039  -0.01322   0.00381  -0.00943   0.06611
   D151      -3.08655  -0.00007  -0.02119   0.00139  -0.01982  -3.10637
   D152      -0.00181  -0.00006   0.00527   0.00086   0.00613   0.00432
   D153      -3.14090   0.00009   0.00102   0.00052   0.00154  -3.13936
   D154      -3.13562  -0.00038   0.00558  -0.00385   0.00172  -3.13390
   D155       0.00848  -0.00023   0.00133  -0.00419  -0.00287   0.00561
   D156      -0.00446   0.00007   0.00090   0.00087   0.00177  -0.00269
   D157       3.13386   0.00011   0.00063   0.00123   0.00185   3.13571
   D158       3.13765   0.00004   0.00194  -0.00012   0.00182   3.13947
   D159      -0.00721   0.00008   0.00167   0.00023   0.00190  -0.00531
   D160      -0.00241   0.00003   0.00026   0.00061   0.00087  -0.00154
   D161       3.13908   0.00003   0.00108   0.00026   0.00134   3.14042
   D162       3.14135   0.00003  -0.00035   0.00072   0.00037  -3.14147
   D163      -0.00034   0.00003   0.00047   0.00036   0.00084   0.00050
   D164       3.11242   0.00046  -0.00640  -0.00416  -0.01055   3.10187
   D165      -0.02561   0.00047  -0.00423  -0.00031  -0.00453  -0.03013
   D166      -0.00913   0.00012   0.00145  -0.00184  -0.00040  -0.00953
   D167       3.13603   0.00013   0.00362   0.00201   0.00563  -3.14153
   D168      -0.00161   0.00018  -0.00123   0.00166   0.00044  -0.00117
   D169       3.13646   0.00017  -0.00338  -0.00214  -0.00552   3.13094
   D170       3.13749   0.00003   0.00300   0.00201   0.00500  -3.14069
   D171      -0.00762   0.00002   0.00085  -0.00180  -0.00096  -0.00858
   D172       0.00176  -0.00004  -0.00066  -0.00049  -0.00115   0.00061
   D173      -3.14004  -0.00004  -0.00150  -0.00026  -0.00176   3.14138
   D174      -3.13656  -0.00008  -0.00038  -0.00085  -0.00123  -3.13779
   D175       0.00482  -0.00008  -0.00122  -0.00062  -0.00184   0.00298
   D176       0.00167  -0.00002   0.00008  -0.00025  -0.00017   0.00150
   D177      -3.13972  -0.00002   0.00092  -0.00048   0.00044  -3.13927
   D178      -3.13982  -0.00001  -0.00074   0.00010  -0.00064  -3.14047
   D179       0.00198  -0.00001   0.00010  -0.00012  -0.00003   0.00195
   D180       3.10610   0.00056  -0.00764   0.00031  -0.00733   3.09877
   D181      -0.04506   0.00054  -0.00498   0.00332  -0.00166  -0.04672
   D182      -0.00557   0.00017   0.00002  -0.00062  -0.00060  -0.00617
   D183       3.12646   0.00015   0.00267   0.00239   0.00506   3.13152
   D184       0.00654   0.00009  -0.00129   0.00084  -0.00045   0.00610
   D185      -3.13975  -0.00003   0.00240   0.00172   0.00412  -3.13563
   D186      -3.12540   0.00011  -0.00397  -0.00220  -0.00617  -3.13157
   D187       0.01149  -0.00001  -0.00029  -0.00132  -0.00160   0.00989
   D188      -0.00270  -0.00028   0.00056  -0.00021   0.00035  -0.00235
   D189       3.13536  -0.00038   0.00116  -0.00001   0.00116   3.13651
   D190      -3.13959  -0.00016  -0.00313  -0.00109  -0.00422   3.13938
   D191      -0.00153  -0.00027  -0.00252  -0.00089  -0.00341  -0.00494
   D192      -0.00260   0.00022   0.00154  -0.00072   0.00081  -0.00179
   D193       3.13847   0.00013   0.00313   0.00006   0.00319  -3.14153
   D194      -3.14075   0.00033   0.00095  -0.00092   0.00004  -3.14072
   D195       0.00032   0.00024   0.00255  -0.00013   0.00241   0.00273
   D196      -0.01644   0.00015  -0.00229   0.00449   0.00220  -0.01424
   D197       2.08628   0.00023  -0.00249   0.00450   0.00200   2.08828
   D198      -2.11048   0.00044  -0.00343   0.00529   0.00186  -2.10862
   D199       3.12161   0.00004  -0.00169   0.00469   0.00300   3.12461
   D200      -1.05886   0.00013  -0.00189   0.00470   0.00281  -1.05605
   D201       1.02757   0.00033  -0.00283   0.00549   0.00266   1.03023
         Item               Value     Threshold  Converged?
 Maximum Force            0.003799     0.000450     NO 
 RMS     Force            0.000674     0.000300     NO 
 Maximum Displacement     0.814852     0.001800     NO 
 RMS     Displacement     0.156471     0.001200     NO 
 Predicted change in Energy=-4.546862D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.038715   -3.144169   -0.400374
      2          9           0       -4.853939    3.152433   -2.057978
      3          9           0       -6.550145    2.494736   -0.874250
      4          9           0       -4.779455    3.275328    0.106411
      5          8           0        4.605844    0.321411    0.296506
      6          8           0        1.438965   -1.424129   -1.828506
      7          8           0        4.783114   -1.405721    1.581207
      8          8           0       -4.158967   -3.985183   -0.478952
      9          8           0       -2.058293   -3.310248   -1.392670
     10          7           0       -2.451476   -3.181415    1.095891
     11          7           0       -4.371661   -0.990388    0.428422
     12          6           0        3.797215    1.164128   -0.546624
     13          6           0        3.108663    0.364698   -1.654320
     14          6           0        2.767331    1.851848    0.363301
     15          6           0        4.770424    2.189288   -1.144051
     16          6           0        2.502591   -0.898505   -1.142832
     17          6           0        2.993128   -1.535153   -0.049747
     18          6           0        2.129393    3.082136   -0.250250
     19          6           0        2.499443   -2.827545    0.522642
     20          6           0        6.022869    1.576084   -1.731979
     21          6           0        4.126366   -0.918651    0.657179
     22          6           0        2.373212   -3.929674   -0.523266
     23          6           0        1.231209   -2.612198    1.298173
     24          6           0        1.082136    3.647385    0.645806
     25          6           0        6.962299    2.643325   -2.233006
     26          6           0        3.722578   -4.413853   -0.990297
     27          6           0       -0.018094   -2.961626    0.784855
     28          6           0        1.330901   -2.067590    2.586135
     29          6           0       -0.270364    3.361037    0.429953
     30          6           0        1.444748    4.482880    1.709155
     31          6           0       -1.181629   -2.784512    1.565228
     32          6           0        0.186890   -1.879098    3.353970
     33          6           0       -1.064994   -2.231422    2.858846
     34          6           0       -1.246479    3.904996    1.263644
     35          6           0        0.467853    5.023637    2.542927
     36          6           0       -0.879092    4.736482    2.321194
     37          6           0       -3.608190   -1.496362   -0.571000
     38          6           0       -3.304829   -0.766848   -1.731198
     39          6           0       -3.811247    0.530710   -1.874128
     40          6           0       -4.595078    1.050724   -0.848000
     41          6           0       -4.850619    0.252564    0.290932
     42          6           0       -5.178474    2.454343   -0.921269
     43          1           0        3.857327    0.094703   -2.449543
     44          1           0        2.324462    1.012160   -2.129960
     45          1           0        3.287765    2.144070    1.314998
     46          1           0        1.973770    1.105570    0.631987
     47          1           0        4.220282    2.766480   -1.932817
     48          1           0        5.065172    2.903474   -0.330118
     49          1           0        1.678942    2.828131   -1.246820
     50          1           0        2.917247    3.863622   -0.431347
     51          1           0        3.279113   -3.182807    1.270050
     52          1           0        6.534724    0.955687   -0.948021
     53          1           0        5.756758    0.887924   -2.577001
     54          1           0        1.811161   -4.788229   -0.066916
     55          1           0        1.775628   -3.567266   -1.400817
     56          1           0        6.472972    3.265544   -3.021108
     57          1           0        7.877539    2.175559   -2.669969
     58          1           0        7.275552    3.316874   -1.398743
     59          1           0        1.281236   -0.877761   -2.613687
     60          1           0        4.317481   -3.572399   -1.420951
     61          1           0        3.596756   -5.197550   -1.776066
     62          1           0        4.303118   -4.853040   -0.142802
     63          1           0       -0.087929   -3.361420   -0.242493
     64          1           0        2.321292   -1.793904    2.984842
     65          1           0       -0.564099    2.704189   -0.401704
     66          1           0        2.506662    4.710429    1.885708
     67          1           0        0.268390   -1.449282    4.364081
     68          1           0       -1.956525   -2.083172    3.487088
     69          1           0       -2.309243    3.680199    1.085005
     70          1           0        0.760794    5.678304    3.376936
     71          1           0       -1.649840    5.165208    2.978103
     72          1           0       -3.072951   -3.403164    1.847127
     73          1           0       -2.671265   -1.215223   -2.515462
     74          1           0       -3.594875    1.125637   -2.775996
     75          1           0       -5.470436    0.639916    1.122039
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0869594      0.0559141      0.0409691
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2817.4648627344 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.435826717663     A.U. after   15 cycles
             Convg  =    0.6337D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000273872    0.000183885    0.000291118
      2        9           0.000003555   -0.000056206   -0.000154595
      3        9          -0.000018071   -0.000016353    0.000075785
      4        9          -0.000422343    0.000009654    0.000228146
      5        8          -0.000308327    0.000478273    0.000021837
      6        8           0.000080221   -0.000081986   -0.000079633
      7        8          -0.000068235   -0.000023775   -0.000345205
      8        8          -0.000384224   -0.000240872    0.000154062
      9        8          -0.000147298    0.000068834   -0.000112711
     10        7          -0.000097193    0.000241301   -0.000257588
     11        7          -0.000040462   -0.000006801    0.000001773
     12        6           0.000248117   -0.000314453    0.000125492
     13        6          -0.000024176   -0.000034791   -0.000087881
     14        6           0.000011134   -0.000124931   -0.000196791
     15        6           0.000119932   -0.000085744   -0.000105480
     16        6           0.000144901    0.000013963    0.000084280
     17        6          -0.000440162   -0.000230619   -0.000117143
     18        6          -0.000156662    0.000080446   -0.000096398
     19        6          -0.000263594    0.000425632    0.000068505
     20        6          -0.000035799    0.000123088   -0.000094566
     21        6           0.000386816    0.000032190    0.000339390
     22        6          -0.000128056    0.000380306   -0.000015481
     23        6          -0.000272239   -0.000476534    0.000734448
     24        6           0.000181247    0.000069638    0.000049293
     25        6          -0.000109266   -0.000041815   -0.000067448
     26        6          -0.000084213    0.000007390   -0.000072473
     27        6           0.000695204   -0.000458000   -0.000290947
     28        6          -0.000152389    0.000353707   -0.000134472
     29        6          -0.000120907   -0.000003770   -0.000067843
     30        6          -0.000063508    0.000071556    0.000101415
     31        6           0.000078789   -0.000263596    0.000055299
     32        6           0.000246848   -0.000178974   -0.000035197
     33        6           0.000054872    0.000215000    0.000045596
     34        6           0.000158936    0.000008686   -0.000067294
     35        6          -0.000056861    0.000005527    0.000062104
     36        6           0.000045857   -0.000016047    0.000026874
     37        6           0.000139143   -0.000252115    0.000168480
     38        6          -0.000134846    0.000081620   -0.000017920
     39        6          -0.000212034   -0.000059538   -0.000061143
     40        6           0.000156879   -0.000081854    0.000147866
     41        6           0.000061356    0.000238434   -0.000071221
     42        6          -0.000053368   -0.000004408    0.000021021
     43        1           0.000066892   -0.000115534    0.000134936
     44        1          -0.000076883    0.000022833    0.000031567
     45        1          -0.000010878   -0.000010291    0.000079238
     46        1          -0.000040088    0.000012059   -0.000087597
     47        1          -0.000049631    0.000038101    0.000013362
     48        1          -0.000077659   -0.000059528    0.000084437
     49        1           0.000010522    0.000132431    0.000142039
     50        1           0.000192687   -0.000051932   -0.000101856
     51        1           0.000002140   -0.000324332   -0.000139200
     52        1          -0.000002755   -0.000032414   -0.000019830
     53        1          -0.000063249   -0.000062165    0.000062742
     54        1           0.000046236   -0.000021020   -0.000061681
     55        1          -0.000074414    0.000195809   -0.000030684
     56        1          -0.000016296    0.000048206    0.000062943
     57        1           0.000044184   -0.000048996    0.000011695
     58        1           0.000028987    0.000043440   -0.000043215
     59        1          -0.000064875    0.000077458   -0.000008219
     60        1           0.000097977    0.000034320    0.000028965
     61        1          -0.000008483   -0.000025549    0.000050721
     62        1           0.000048945   -0.000046932   -0.000055818
     63        1           0.000055347    0.000168665   -0.000039376
     64        1           0.000076553    0.000044197    0.000020726
     65        1          -0.000012513   -0.000086875   -0.000017003
     66        1          -0.000006940   -0.000001526   -0.000008930
     67        1           0.000016786    0.000021501    0.000004001
     68        1          -0.000008829    0.000004223   -0.000041195
     69        1           0.000303847   -0.000032567   -0.000210893
     70        1          -0.000004866   -0.000018469   -0.000009999
     71        1          -0.000009182   -0.000020520   -0.000010670
     72        1           0.000105090   -0.000033803    0.000072221
     73        1           0.000076091    0.000019399   -0.000084068
     74        1           0.000045683    0.000018126   -0.000042358
     75        1           0.000016129    0.000075735   -0.000040353
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000734448 RMS     0.000159842

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003146153 RMS     0.000440866
 Search for a local minimum.
 Step number  15 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   10   11    9   13   14
                                                     15
 DE= -3.80D-04 DEPred=-4.55D-04 R= 8.35D-01
 SS=  1.41D+00  RLast= 2.14D-01 DXNew= 3.5919D-01 6.4072D-01
 Trust test= 8.35D-01 RLast= 2.14D-01 DXMaxT set to 3.59D-01
     Eigenvalues ---    0.00006   0.00138   0.00272   0.00334   0.00376
     Eigenvalues ---    0.00425   0.00465   0.00496   0.00509   0.00613
     Eigenvalues ---    0.00712   0.00869   0.00920   0.01070   0.01186
     Eigenvalues ---    0.01363   0.01409   0.01445   0.01556   0.01577
     Eigenvalues ---    0.01717   0.01734   0.01774   0.01852   0.01933
     Eigenvalues ---    0.01996   0.02074   0.02126   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02158   0.02168   0.02177   0.02213
     Eigenvalues ---    0.02223   0.02238   0.02255   0.02294   0.02305
     Eigenvalues ---    0.02339   0.03509   0.03539   0.03684   0.03799
     Eigenvalues ---    0.03907   0.04269   0.04472   0.04736   0.04826
     Eigenvalues ---    0.04881   0.04905   0.04961   0.05104   0.05349
     Eigenvalues ---    0.05509   0.05616   0.05619   0.05656   0.05694
     Eigenvalues ---    0.05725   0.05799   0.06527   0.07386   0.08103
     Eigenvalues ---    0.08295   0.08493   0.08515   0.08803   0.09283
     Eigenvalues ---    0.09391   0.09967   0.10060   0.10268   0.10445
     Eigenvalues ---    0.10962   0.12015   0.12126   0.12317   0.12376
     Eigenvalues ---    0.12778   0.13194   0.15382   0.15744   0.15886
     Eigenvalues ---    0.15962   0.15988   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16006   0.16008   0.16025
     Eigenvalues ---    0.16038   0.16097   0.16241   0.17050   0.18428
     Eigenvalues ---    0.19323   0.20496   0.21211   0.21865   0.21912
     Eigenvalues ---    0.21996   0.22000   0.22035   0.22079   0.22254
     Eigenvalues ---    0.22411   0.22666   0.23089   0.23329   0.23487
     Eigenvalues ---    0.23524   0.23557   0.23773   0.24422   0.24829
     Eigenvalues ---    0.24887   0.24971   0.24991   0.24998   0.25003
     Eigenvalues ---    0.25171   0.25409   0.25913   0.26307   0.27776
     Eigenvalues ---    0.28373   0.28702   0.29277   0.29778   0.29914
     Eigenvalues ---    0.30190   0.30258   0.30712   0.31364   0.31638
     Eigenvalues ---    0.31827   0.32230   0.33079   0.33292   0.33843
     Eigenvalues ---    0.33854   0.33899   0.33973   0.34015   0.34079
     Eigenvalues ---    0.34138   0.34150   0.34191   0.34234   0.34262
     Eigenvalues ---    0.34266   0.34272   0.34284   0.34332   0.34347
     Eigenvalues ---    0.34519   0.34648   0.34988   0.35148   0.35166
     Eigenvalues ---    0.35185   0.35219   0.35251   0.35260   0.35271
     Eigenvalues ---    0.35276   0.35326   0.35583   0.35712   0.36399
     Eigenvalues ---    0.37539   0.39145   0.41679   0.42035   0.42335
     Eigenvalues ---    0.42433   0.43385   0.43789   0.44265   0.45703
     Eigenvalues ---    0.46386   0.46441   0.46481   0.46482   0.46549
     Eigenvalues ---    0.47037   0.47211   0.47218   0.47512   0.48742
     Eigenvalues ---    0.50022   0.51153   0.51479   0.51611   0.52312
     Eigenvalues ---    0.52939   0.53888   0.54979   0.64794   0.70172
     Eigenvalues ---    0.83041   0.90375   0.95674   0.998071000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is   5.95D-05 Eigenvector:
                         D108      D112       D94      D110       D96
   1                    0.25960   0.23282   0.22218   0.22176   0.21225
                          D98       D93       D95       D97      D109
   1                    0.21124   0.21033   0.20040   0.19938   0.19849
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13
 RFO step:  Lambda=-1.49192080D-04.
 DIIS coeffs:      0.08366      0.19288      0.72346
 Maximum step size (   0.359) exceeded in Quadratic search.
    -- Step size scaled by   0.065
 Iteration  1 RMS(Cart)=  0.14012927 RMS(Int)=  0.00165221
 Iteration  2 RMS(Cart)=  0.00457955 RMS(Int)=  0.00003377
 Iteration  3 RMS(Cart)=  0.00000896 RMS(Int)=  0.00003367
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003367
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.65131  -0.00045  -0.00022   0.00565   0.00543   2.65674
    R2        2.65469   0.00020  -0.00018   0.00478   0.00459   2.65928
    R3        3.03832  -0.00069   0.00002  -0.00145  -0.00143   3.03689
    R4        3.31036  -0.00002   0.00023  -0.00560  -0.00538   3.30498
    R5        2.59434   0.00015   0.00005  -0.00090  -0.00085   2.59349
    R6        2.59473  -0.00001   0.00003  -0.00084  -0.00081   2.59392
    R7        2.59750   0.00034   0.00001  -0.00012  -0.00011   2.59739
    R8        2.72207   0.00080   0.00005  -0.00145  -0.00140   2.72067
    R9        2.60326   0.00021  -0.00002   0.00139   0.00137   2.60463
   R10        2.58950   0.00006   0.00002  -0.00069  -0.00067   2.58882
   R11        1.83207  -0.00003  -0.00001   0.00016   0.00016   1.83222
   R12        2.33164  -0.00026   0.00004  -0.00075  -0.00070   2.33093
   R13        2.66600  -0.00069  -0.00004   0.00150   0.00146   2.66746
   R14        1.88950   0.00012   0.00005  -0.00097  -0.00092   1.88858
   R15        2.56178  -0.00021  -0.00001   0.00103   0.00102   2.56280
   R16        2.53057  -0.00024   0.00002   0.00035   0.00037   2.53094
   R17        2.89084  -0.00050  -0.00005   0.00110   0.00104   2.89187
   R18        2.90403  -0.00001  -0.00015   0.00405   0.00390   2.90793
   R19        2.89998   0.00020  -0.00004   0.00003  -0.00001   2.89997
   R20        2.81856  -0.00014   0.00005  -0.00157  -0.00153   2.81703
   R21        2.12607  -0.00018  -0.00003   0.00039   0.00037   2.12643
   R22        2.12156  -0.00007   0.00001  -0.00014  -0.00013   2.12143
   R23        2.86405   0.00006  -0.00009   0.00187   0.00179   2.86584
   R24        2.12287   0.00007   0.00001  -0.00079  -0.00079   2.12208
   R25        2.12025  -0.00005   0.00002  -0.00046  -0.00044   2.11981
   R26        2.85986   0.00015   0.00002  -0.00059  -0.00056   2.85930
   R27        2.11949  -0.00005  -0.00002   0.00028   0.00026   2.11975
   R28        2.12073   0.00013   0.00006  -0.00167  -0.00161   2.11912
   R29        2.56390   0.00008  -0.00009   0.00205   0.00197   2.56586
   R30        2.82931   0.00024   0.00002  -0.00094  -0.00092   2.82839
   R31        2.77992  -0.00033   0.00005  -0.00179  -0.00173   2.77819
   R32        2.81510   0.00017   0.00001  -0.00003  -0.00003   2.81508
   R33        2.12170  -0.00010   0.00001  -0.00040  -0.00039   2.12131
   R34        2.12477  -0.00012  -0.00006   0.00135   0.00130   2.12607
   R35        2.88116   0.00045  -0.00014   0.00348   0.00334   2.88451
   R36        2.83852   0.00059   0.00014  -0.00349  -0.00335   2.83517
   R37        2.14857  -0.00024   0.00005  -0.00189  -0.00184   2.14674
   R38        2.84876   0.00005   0.00004  -0.00086  -0.00082   2.84795
   R39        2.12246  -0.00003  -0.00001   0.00019   0.00018   2.12264
   R40        2.11990  -0.00011  -0.00003   0.00080   0.00076   2.12066
   R41        2.84925  -0.00005   0.00001  -0.00014  -0.00013   2.84912
   R42        2.12228  -0.00001   0.00004  -0.00148  -0.00144   2.12084
   R43        2.11998  -0.00008  -0.00001   0.00009   0.00008   2.12006
   R44        2.63639   0.00072   0.00006  -0.00167  -0.00158   2.63481
   R45        2.64925  -0.00011   0.00002  -0.00052  -0.00049   2.64876
   R46        2.64416   0.00013   0.00000   0.00009   0.00009   2.64425
   R47        2.64578   0.00000  -0.00002   0.00049   0.00047   2.64626
   R48        2.11084  -0.00008  -0.00001   0.00044   0.00043   2.11126
   R49        2.11059  -0.00007  -0.00001   0.00023   0.00022   2.11081
   R50        2.11091  -0.00007  -0.00001   0.00035   0.00034   2.11125
   R51        2.11059  -0.00010  -0.00003   0.00066   0.00063   2.11122
   R52        2.11062  -0.00005   0.00000   0.00009   0.00010   2.11071
   R53        2.11122  -0.00009  -0.00002   0.00065   0.00063   2.11185
   R54        2.66857   0.00011   0.00001  -0.00212  -0.00209   2.66649
   R55        2.08740   0.00011   0.00000  -0.00024  -0.00024   2.08717
   R56        2.62792  -0.00011   0.00003  -0.00035  -0.00034   2.62757
   R57        2.08277  -0.00006   0.00004  -0.00108  -0.00103   2.08174
   R58        2.63461   0.00000  -0.00001   0.00021   0.00021   2.63482
   R59        2.07817  -0.00004   0.00000  -0.00008  -0.00008   2.07809
   R60        2.63338   0.00017   0.00003  -0.00087  -0.00084   2.63254
   R61        2.07922   0.00001   0.00000  -0.00009  -0.00009   2.07914
   R62        2.66777  -0.00026  -0.00004   0.00195   0.00190   2.66967
   R63        2.62970  -0.00051   0.00000   0.00007   0.00004   2.62974
   R64        2.08017  -0.00001   0.00002  -0.00037  -0.00036   2.07981
   R65        2.07998  -0.00003   0.00000  -0.00007  -0.00007   2.07991
   R66        2.63531   0.00014   0.00002  -0.00056  -0.00054   2.63477
   R67        2.08034   0.00034  -0.00004   0.00111   0.00107   2.08142
   R68        2.63607   0.00030   0.00001  -0.00004  -0.00004   2.63604
   R69        2.07868   0.00001   0.00001  -0.00026  -0.00025   2.07842
   R70        2.07817   0.00000   0.00001  -0.00034  -0.00033   2.07784
   R71        2.65254   0.00012   0.00001  -0.00056  -0.00054   2.65200
   R72        2.64598   0.00006   0.00006  -0.00118  -0.00112   2.64486
   R73        2.08514   0.00003   0.00001  -0.00044  -0.00043   2.08472
   R74        2.63055   0.00013   0.00010  -0.00178  -0.00169   2.62887
   R75        2.08223   0.00001   0.00002  -0.00027  -0.00025   2.08198
   R76        2.67216   0.00002   0.00002  -0.00008  -0.00007   2.67209
   R77        2.87578  -0.00001   0.00012  -0.00164  -0.00152   2.87426
   R78        2.09150  -0.00006   0.00000   0.00005   0.00005   2.09155
    A1        2.03401  -0.00023   0.00024  -0.00771  -0.00747   2.02654
    A2        1.90696   0.00048  -0.00005   0.00351   0.00347   1.91043
    A3        1.87427   0.00154  -0.00038   0.01188   0.01151   1.88578
    A4        1.98200   0.00082  -0.00011   0.00287   0.00274   1.98474
    A5        1.84345   0.00020   0.00004  -0.00286  -0.00282   1.84063
    A6        1.80408  -0.00315   0.00025  -0.00730  -0.00705   1.79703
    A7        2.07658  -0.00006  -0.00003   0.00018   0.00016   2.07673
    A8        1.89164  -0.00005  -0.00005   0.00195   0.00191   1.89354
    A9        2.25471  -0.00117  -0.00021   0.00649   0.00597   2.26068
   A10        2.06840   0.00054  -0.00014   0.00343   0.00298   2.07138
   A11        1.95185   0.00051   0.00011  -0.00408  -0.00429   1.94757
   A12        2.06255  -0.00004   0.00002   0.00004   0.00007   2.06262
   A13        1.95064   0.00012  -0.00004   0.00157   0.00152   1.95216
   A14        1.86654   0.00084   0.00013  -0.00374  -0.00361   1.86293
   A15        1.83660  -0.00048   0.00001   0.00082   0.00083   1.83743
   A16        1.94010  -0.00144  -0.00018   0.00110   0.00093   1.94102
   A17        1.93120   0.00054   0.00008  -0.00088  -0.00080   1.93040
   A18        1.93538   0.00050   0.00002   0.00105   0.00106   1.93645
   A19        1.95754  -0.00036   0.00008  -0.00434  -0.00426   1.95328
   A20        1.91527   0.00029   0.00001   0.00191   0.00191   1.91718
   A21        1.89631  -0.00015  -0.00006   0.00086   0.00080   1.89711
   A22        1.88551   0.00021  -0.00001   0.00152   0.00150   1.88701
   A23        1.92824   0.00007  -0.00002  -0.00004  -0.00006   1.92818
   A24        1.87943  -0.00004   0.00000   0.00029   0.00029   1.87972
   A25        1.98850  -0.00079  -0.00005   0.00225   0.00219   1.99069
   A26        1.88342   0.00061   0.00009  -0.00154  -0.00145   1.88198
   A27        1.89456  -0.00014  -0.00008   0.00064   0.00056   1.89512
   A28        1.90371   0.00030   0.00010  -0.00148  -0.00138   1.90233
   A29        1.91683   0.00017  -0.00008   0.00072   0.00063   1.91746
   A30        1.87320  -0.00011   0.00003  -0.00079  -0.00076   1.87244
   A31        1.98821   0.00014   0.00008  -0.00216  -0.00207   1.98613
   A32        1.88231  -0.00002  -0.00001   0.00056   0.00055   1.88286
   A33        1.88529  -0.00003  -0.00009   0.00139   0.00130   1.88659
   A34        1.91904  -0.00007  -0.00005   0.00188   0.00183   1.92087
   A35        1.89891  -0.00005  -0.00002   0.00031   0.00029   1.89921
   A36        1.88744   0.00003   0.00009  -0.00204  -0.00195   1.88549
   A37        2.05859  -0.00021  -0.00013   0.00440   0.00425   2.06284
   A38        2.09877  -0.00002   0.00013  -0.00452  -0.00442   2.09435
   A39        2.12561   0.00022   0.00000   0.00030   0.00031   2.12592
   A40        2.20662  -0.00107   0.00023  -0.00973  -0.00956   2.19706
   A41        2.05899   0.00012  -0.00007   0.00298   0.00291   2.06190
   A42        2.01756   0.00095  -0.00016   0.00683   0.00661   2.02418
   A43        1.93951   0.00083  -0.00004  -0.00014  -0.00019   1.93932
   A44        1.92256  -0.00025  -0.00009   0.00136   0.00127   1.92383
   A45        1.91183  -0.00019   0.00014  -0.00206  -0.00193   1.90990
   A46        1.91527  -0.00058  -0.00010   0.00317   0.00306   1.91833
   A47        1.90260   0.00005   0.00008  -0.00224  -0.00216   1.90044
   A48        1.87067   0.00011   0.00001  -0.00013  -0.00011   1.87056
   A49        1.97037  -0.00012   0.00009  -0.00377  -0.00373   1.96664
   A50        1.93054  -0.00145  -0.00008  -0.00224  -0.00239   1.92815
   A51        1.87017   0.00070  -0.00006   0.00490   0.00485   1.87501
   A52        1.96917   0.00165   0.00033  -0.00880  -0.00851   1.96066
   A53        1.85652  -0.00038  -0.00008   0.00251   0.00246   1.85898
   A54        1.85916  -0.00041  -0.00024   0.00931   0.00908   1.86823
   A55        1.93691   0.00003  -0.00003   0.00050   0.00047   1.93738
   A56        1.90689  -0.00001  -0.00001   0.00031   0.00030   1.90720
   A57        1.92291   0.00000   0.00001   0.00066   0.00067   1.92357
   A58        1.91669  -0.00001   0.00000  -0.00006  -0.00007   1.91662
   A59        1.90897  -0.00003  -0.00003   0.00063   0.00059   1.90956
   A60        1.87029   0.00001   0.00008  -0.00213  -0.00205   1.86824
   A61        1.94568   0.00004  -0.00007   0.00366   0.00354   1.94922
   A62        2.11713  -0.00025   0.00009  -0.00413  -0.00405   2.11307
   A63        2.21992   0.00022  -0.00005   0.00098   0.00088   2.22079
   A64        1.95037  -0.00003  -0.00002  -0.00062  -0.00064   1.94974
   A65        1.89157  -0.00001  -0.00004   0.00200   0.00196   1.89354
   A66        1.92538   0.00016   0.00016  -0.00462  -0.00447   1.92091
   A67        1.90526   0.00004   0.00001  -0.00004  -0.00003   1.90523
   A68        1.91575  -0.00013  -0.00008   0.00209   0.00201   1.91776
   A69        1.87364  -0.00003  -0.00004   0.00131   0.00127   1.87491
   A70        2.12963   0.00167   0.00026  -0.00749  -0.00734   2.12229
   A71        2.06007  -0.00157  -0.00022   0.00623   0.00591   2.06599
   A72        2.09325  -0.00009  -0.00005   0.00171   0.00166   2.09491
   A73        2.10491  -0.00076  -0.00010   0.00294   0.00283   2.10775
   A74        2.09577   0.00073   0.00006  -0.00188  -0.00182   2.09395
   A75        2.08246   0.00003   0.00004  -0.00102  -0.00098   2.08147
   A76        1.93463  -0.00001  -0.00002   0.00066   0.00064   1.93527
   A77        1.92218   0.00001  -0.00001   0.00041   0.00039   1.92257
   A78        1.93201  -0.00001  -0.00001   0.00039   0.00037   1.93239
   A79        1.89257   0.00000   0.00001  -0.00024  -0.00023   1.89234
   A80        1.89010   0.00001   0.00003  -0.00082  -0.00080   1.88930
   A81        1.89118   0.00000   0.00001  -0.00044  -0.00043   1.89075
   A82        1.93285  -0.00003  -0.00007   0.00209   0.00202   1.93486
   A83        1.92030   0.00000  -0.00002   0.00049   0.00048   1.92077
   A84        1.93511  -0.00002  -0.00004   0.00117   0.00114   1.93625
   A85        1.89376   0.00002   0.00003  -0.00073  -0.00071   1.89305
   A86        1.88797   0.00003   0.00009  -0.00275  -0.00266   1.88531
   A87        1.89272   0.00001   0.00001  -0.00040  -0.00040   1.89232
   A88        2.09796  -0.00053   0.00000   0.00004  -0.00001   2.09796
   A89        2.08228   0.00027   0.00016  -0.00454  -0.00455   2.07773
   A90        2.10281   0.00025  -0.00015   0.00402   0.00370   2.10651
   A91        2.09604   0.00028   0.00003  -0.00090  -0.00086   2.09518
   A92        2.08600  -0.00012  -0.00011   0.00316   0.00303   2.08903
   A93        2.10115  -0.00016   0.00008  -0.00224  -0.00218   2.09897
   A94        2.09978   0.00027  -0.00001   0.00033   0.00032   2.10011
   A95        2.09102  -0.00012   0.00002  -0.00053  -0.00051   2.09051
   A96        2.09238  -0.00016  -0.00001   0.00020   0.00018   2.09256
   A97        2.09951  -0.00018  -0.00003   0.00075   0.00072   2.10023
   A98        2.08891   0.00009   0.00006  -0.00183  -0.00178   2.08714
   A99        2.09477   0.00010  -0.00003   0.00109   0.00105   2.09582
   A100       2.12058   0.00074  -0.00018   0.00454   0.00432   2.12490
   A101       2.08224  -0.00108   0.00013  -0.00327  -0.00318   2.07905
   A102       2.07996   0.00036   0.00004  -0.00094  -0.00087   2.07909
   A103       2.10517  -0.00011   0.00001  -0.00061  -0.00062   2.10455
   A104       2.09288   0.00007   0.00000   0.00051   0.00051   2.09339
   A105       2.08514   0.00004  -0.00001   0.00011   0.00010   2.08524
   A106       2.09388   0.00011  -0.00002   0.00068   0.00066   2.09454
   A107       2.10467  -0.00008   0.00000   0.00019   0.00019   2.10486
   A108       2.08459  -0.00002   0.00002  -0.00089  -0.00088   2.08372
   A109       2.09632  -0.00027  -0.00001   0.00012   0.00011   2.09643
   A110       2.09347   0.00003  -0.00006   0.00189   0.00183   2.09530
   A111       2.09340   0.00024   0.00006  -0.00200  -0.00194   2.09146
   A112       2.09661   0.00010   0.00000  -0.00002  -0.00002   2.09658
   A113       2.09198  -0.00005  -0.00001   0.00019   0.00019   2.09216
   A114       2.09460  -0.00005   0.00000  -0.00017  -0.00017   2.09444
   A115       2.09170   0.00005   0.00001  -0.00015  -0.00014   2.09155
   A116       2.09532  -0.00002   0.00001  -0.00017  -0.00016   2.09516
   A117       2.09617  -0.00003  -0.00001   0.00032   0.00031   2.09648
   A118       2.05145  -0.00015  -0.00005   0.00283   0.00275   2.05420
   A119       2.09339   0.00006   0.00003  -0.00153  -0.00153   2.09186
   A120       2.13779   0.00012   0.00001  -0.00087  -0.00088   2.13691
   A121       2.08040  -0.00006  -0.00002   0.00076   0.00075   2.08115
   A122       2.09484   0.00006   0.00005  -0.00159  -0.00155   2.09329
   A123       2.10794   0.00000  -0.00003   0.00083   0.00079   2.10873
   A124       2.06530  -0.00010   0.00001   0.00009   0.00010   2.06540
   A125       2.10933   0.00004  -0.00003   0.00025   0.00022   2.10955
   A126       2.10856   0.00007   0.00001  -0.00034  -0.00033   2.10824
   A127       2.07673  -0.00001  -0.00004   0.00051   0.00047   2.07720
   A128       2.12343   0.00002   0.00001  -0.00013  -0.00012   2.12331
   A129       2.08302  -0.00001   0.00002  -0.00038  -0.00036   2.08267
   A130       2.14358   0.00010   0.00001  -0.00054  -0.00053   2.14305
   A131       2.03538  -0.00009  -0.00005   0.00195   0.00189   2.03727
   A132       2.10422  -0.00001   0.00004  -0.00141  -0.00136   2.10286
   A133       1.82301  -0.00002  -0.00005   0.00093   0.00088   1.82389
   A134       1.82008   0.00009  -0.00001  -0.00063  -0.00064   1.81944
   A135       2.00231   0.00008   0.00007  -0.00143  -0.00136   2.00095
   A136       1.82020   0.00022  -0.00009   0.00221   0.00212   1.82232
   A137       1.99156   0.00014   0.00000   0.00047   0.00047   1.99203
   A138       1.98626  -0.00046   0.00005  -0.00119  -0.00114   1.98512
    D1        2.83477   0.00134   0.00171  -0.05030  -0.04862   2.78615
    D2       -0.45650   0.00031  -0.00011   0.00224   0.00217  -0.45433
    D3        0.53147   0.00052   0.00152  -0.04521  -0.04372   0.48775
    D4       -2.75980  -0.00051  -0.00029   0.00733   0.00707  -2.75273
    D5       -1.45692   0.00175   0.00138  -0.03888  -0.03753  -1.49445
    D6        1.53499   0.00072  -0.00044   0.01366   0.01326   1.54825
    D7        1.17936   0.00015   0.00182  -0.03618  -0.03435   1.14501
    D8       -1.92737  -0.00055   0.00213  -0.04980  -0.04768  -1.97505
    D9       -2.92196   0.00085   0.00192  -0.04034  -0.03843  -2.96039
   D10        0.25449   0.00016   0.00222  -0.05396  -0.05176   0.20274
   D11       -0.83559   0.00043   0.00192  -0.04167  -0.03973  -0.87532
   D12        2.34087  -0.00027   0.00223  -0.05530  -0.05306   2.28780
   D13       -0.70810   0.00009   0.00008  -0.00624  -0.00617  -0.71427
   D14        1.41887  -0.00106  -0.00008  -0.00639  -0.00648   1.41239
   D15       -2.80507  -0.00033   0.00000  -0.00655  -0.00655  -2.81162
   D16       -2.90150  -0.00024  -0.00093   0.02230   0.02140  -2.88010
   D17        0.27055  -0.00072  -0.00010   0.00525   0.00516   0.27571
   D18        0.06115   0.00002  -0.00066   0.02179   0.02112   0.08227
   D19       -3.05811   0.00014  -0.00031   0.01275   0.01245  -3.04566
   D20       -0.61296  -0.00026  -0.00010   0.01438   0.01424  -0.59871
   D21        2.55956  -0.00101   0.00004   0.00163   0.00163   2.56118
   D22        2.67027   0.00070   0.00165  -0.03580  -0.03411   2.63616
   D23       -0.44040  -0.00004   0.00178  -0.04855  -0.04672  -0.48713
   D24       -3.10371  -0.00105   0.00040  -0.02056  -0.02017  -3.12388
   D25        0.00207  -0.00033   0.00009  -0.00657  -0.00649  -0.00442
   D26        0.00196  -0.00002  -0.00015   0.00591   0.00576   0.00771
   D27       -3.14142   0.00026  -0.00016   0.00730   0.00713  -3.13428
   D28        0.78584   0.00034  -0.00004   0.00423   0.00418   0.79002
   D29       -1.30995   0.00011  -0.00008   0.00385   0.00377  -1.30618
   D30        2.92253   0.00009  -0.00005   0.00192   0.00187   2.92440
   D31       -1.29824   0.00017  -0.00005   0.00718   0.00712  -1.29112
   D32        2.88917  -0.00006  -0.00010   0.00679   0.00670   2.89587
   D33        0.83846  -0.00008  -0.00007   0.00487   0.00480   0.84326
   D34        2.82644   0.00017   0.00000   0.00568   0.00566   2.83210
   D35        0.73065  -0.00006  -0.00005   0.00529   0.00525   0.73590
   D36       -1.32005  -0.00009  -0.00002   0.00337   0.00335  -1.31670
   D37        2.82145   0.00042   0.00038  -0.00366  -0.00327   2.81817
   D38        0.70473   0.00011   0.00023  -0.00213  -0.00190   0.70283
   D39       -1.32011  -0.00001   0.00018  -0.00071  -0.00053  -1.32064
   D40       -1.32815   0.00024   0.00030  -0.00349  -0.00318  -1.33133
   D41        2.83832  -0.00007   0.00015  -0.00196  -0.00181   2.83651
   D42        0.81348  -0.00019   0.00010  -0.00054  -0.00044   0.81304
   D43        0.82797   0.00027   0.00030  -0.00308  -0.00279   0.82518
   D44       -1.28875  -0.00004   0.00014  -0.00155  -0.00142  -1.29016
   D45        2.96961  -0.00016   0.00009  -0.00014  -0.00005   2.96956
   D46        0.85211  -0.00027   0.00009   0.00261   0.00270   0.85481
   D47        2.98737  -0.00028   0.00008   0.00398   0.00407   2.99144
   D48       -1.25966  -0.00027   0.00013   0.00261   0.00274  -1.25692
   D49       -1.25765  -0.00041   0.00010   0.00071   0.00081  -1.25684
   D50        0.87761  -0.00042   0.00009   0.00209   0.00217   0.87979
   D51        2.91377  -0.00041   0.00014   0.00071   0.00085   2.91462
   D52        2.86431   0.00069   0.00026  -0.00082  -0.00057   2.86375
   D53       -1.28361   0.00068   0.00025   0.00056   0.00080  -1.28281
   D54        0.75254   0.00069   0.00030  -0.00082  -0.00052   0.75202
   D55        2.68794  -0.00037   0.00041  -0.01308  -0.01266   2.67528
   D56       -0.47636  -0.00051   0.00007  -0.00397  -0.00389  -0.48024
   D57       -1.48223  -0.00010   0.00046  -0.01240  -0.01194  -1.49417
   D58        1.63666  -0.00023   0.00012  -0.00328  -0.00316   1.63350
   D59        0.56947   0.00002   0.00045  -0.01118  -0.01074   0.55874
   D60       -2.59482  -0.00012   0.00010  -0.00206  -0.00196  -2.59678
   D61        3.07842  -0.00091  -0.00072   0.00927   0.00855   3.08697
   D62        0.95202  -0.00057  -0.00051   0.00444   0.00392   0.95594
   D63       -1.10146  -0.00044  -0.00056   0.00503   0.00447  -1.09699
   D64       -1.09936  -0.00044  -0.00058   0.00773   0.00716  -1.09220
   D65        3.05742  -0.00010  -0.00036   0.00290   0.00253   3.05995
   D66        1.00394   0.00003  -0.00041   0.00349   0.00308   1.00702
   D67        0.94902  -0.00030  -0.00052   0.00632   0.00580   0.95482
   D68       -1.17738   0.00005  -0.00031   0.00149   0.00117  -1.17621
   D69        3.05232   0.00018  -0.00036   0.00208   0.00172   3.05404
   D70       -3.08937   0.00000   0.00022  -0.00220  -0.00198  -3.09136
   D71       -0.97341   0.00000   0.00019  -0.00175  -0.00157  -0.97497
   D72        1.07687   0.00001   0.00028  -0.00377  -0.00349   1.07337
   D73        1.07887  -0.00003   0.00021  -0.00281  -0.00261   1.07626
   D74       -3.08835  -0.00003   0.00018  -0.00237  -0.00219  -3.09054
   D75       -1.03808  -0.00002   0.00027  -0.00438  -0.00412  -1.04220
   D76       -0.98522   0.00001   0.00014  -0.00162  -0.00148  -0.98669
   D77        1.13075   0.00001   0.00011  -0.00117  -0.00106   1.12969
   D78       -3.10216   0.00002   0.00020  -0.00318  -0.00299  -3.10515
   D79        0.01734  -0.00040  -0.00018  -0.00252  -0.00267   0.01467
   D80       -3.12981  -0.00010  -0.00049   0.01465   0.01414  -3.11568
   D81       -3.10104  -0.00026   0.00018  -0.01196  -0.01171  -3.11275
   D82        0.03499   0.00004  -0.00013   0.00521   0.00509   0.04009
   D83        0.87618  -0.00023  -0.00230   0.05281   0.05050   0.92669
   D84       -1.34905  -0.00118  -0.00274   0.06952   0.06677  -1.28228
   D85        2.91435  -0.00032  -0.00238   0.05685   0.05446   2.96880
   D86       -2.25996  -0.00052  -0.00199   0.03601   0.03403  -2.22593
   D87        1.79799  -0.00147  -0.00244   0.05272   0.05030   1.84828
   D88       -0.22180  -0.00061  -0.00208   0.04005   0.03798  -0.18382
   D89        0.09552   0.00054   0.00013  -0.00517  -0.00506   0.09046
   D90       -3.01049  -0.00002   0.00110  -0.02511  -0.02404  -3.03453
   D91       -3.05104   0.00080  -0.00014   0.01009   0.01004  -3.04100
   D92        0.12614   0.00024   0.00083  -0.00984  -0.00895   0.11719
   D93       -1.72045  -0.00009   0.00227  -0.07821  -0.07595  -1.79640
   D94        1.43071   0.00003   0.00235  -0.08249  -0.08014   1.35058
   D95        0.41019  -0.00025   0.00207  -0.07444  -0.07238   0.33782
   D96       -2.72182  -0.00013   0.00215  -0.07872  -0.07657  -2.79839
   D97        2.45399  -0.00042   0.00207  -0.07409  -0.07202   2.38197
   D98       -0.67803  -0.00030   0.00216  -0.07837  -0.07621  -0.75424
   D99        1.23684   0.00040  -0.00081   0.03789   0.03707   1.27391
   D100      -2.94621   0.00042  -0.00083   0.03877   0.03792  -2.90829
   D101      -0.89954   0.00047  -0.00081   0.03892   0.03809  -0.86146
   D102      -2.84159  -0.00030  -0.00057   0.02435   0.02379  -2.81780
   D103      -0.74146  -0.00028  -0.00059   0.02522   0.02465  -0.71682
   D104       1.30521  -0.00023  -0.00058   0.02537   0.02481   1.33002
   D105      -0.80938  -0.00015  -0.00074   0.03243   0.03169  -0.77769
   D106       1.29075  -0.00012  -0.00076   0.03330   0.03255   1.32329
   D107      -2.94577  -0.00008  -0.00074   0.03345   0.03271  -2.91306
   D108       1.80499  -0.00102   0.00130  -0.09531  -0.09400   1.71099
   D109      -1.35983  -0.00073   0.00084  -0.07301  -0.07217  -1.43200
   D110      -0.42091  -0.00099   0.00098  -0.08138  -0.08040  -0.50130
   D111       2.69746  -0.00070   0.00053  -0.05907  -0.05857   2.63889
   D112      -2.45155  -0.00117   0.00105  -0.08540  -0.08433  -2.53588
   D113       0.66681  -0.00088   0.00060  -0.06310  -0.06250   0.60431
   D114      -1.04025   0.00000  -0.00018   0.00581   0.00563  -1.03461
   D115      -3.13466   0.00000  -0.00017   0.00542   0.00525  -3.12940
   D116       1.05753   0.00000  -0.00017   0.00546   0.00530   1.06282
   D117       3.13274   0.00000  -0.00014   0.00513   0.00499   3.13774
   D118       1.03833   0.00000  -0.00013   0.00474   0.00461   1.04295
   D119      -1.05267   0.00000  -0.00013   0.00479   0.00466  -1.04801
   D120       1.08487   0.00001  -0.00021   0.00738   0.00717   1.09204
   D121      -1.00954   0.00001  -0.00020   0.00699   0.00679  -1.00275
   D122      -3.10054   0.00001  -0.00020   0.00704   0.00684  -3.09371
   D123      -1.01887  -0.00004   0.00059  -0.01301  -0.01241  -1.03128
   D124      -3.11240  -0.00004   0.00061  -0.01375  -0.01313  -3.12553
   D125       1.07710  -0.00004   0.00064  -0.01432  -0.01368   1.06343
   D126      -3.11097  -0.00004   0.00064  -0.01508  -0.01444  -3.12541
   D127       1.07868  -0.00004   0.00066  -0.01582  -0.01516   1.06352
   D128      -1.01500  -0.00003   0.00068  -0.01639  -0.01571  -1.03070
   D129       1.12301   0.00005   0.00073  -0.01785  -0.01713   1.10589
   D130      -0.97052   0.00005   0.00075  -0.01859  -0.01785  -0.98836
   D131      -3.06420   0.00005   0.00077  -0.01916  -0.01839  -3.08259
   D132       3.10368   0.00060  -0.00030   0.01964   0.01925   3.12294
   D133      -0.05568  -0.00003   0.00034  -0.01094  -0.01060  -0.06628
   D134      -0.01425   0.00032   0.00017  -0.00314  -0.00298  -0.01723
   D135       3.10957  -0.00031   0.00081  -0.03371  -0.03284   3.07673
   D136      -3.11544  -0.00018   0.00030  -0.01549  -0.01526  -3.13070
   D137       0.02281  -0.00029   0.00001  -0.00676  -0.00680   0.01601
   D138       0.00342   0.00013  -0.00014   0.00621   0.00609   0.00951
   D139      -3.14151   0.00002  -0.00043   0.01494   0.01455  -3.12696
   D140      -3.12946   0.00016   0.00010  -0.00498  -0.00489  -3.13435
   D141       0.01157   0.00003   0.00000  -0.00067  -0.00067   0.01089
   D142       0.00263   0.00004   0.00001  -0.00074  -0.00073   0.00189
   D143      -3.13953  -0.00008  -0.00008   0.00357   0.00349  -3.13604
   D144       3.13162  -0.00011  -0.00007   0.00361   0.00353   3.13516
   D145      -0.01163  -0.00009  -0.00005   0.00260   0.00254  -0.00909
   D146      -0.00052   0.00001   0.00001  -0.00063  -0.00062  -0.00113
   D147       3.13941   0.00003   0.00004  -0.00165  -0.00161   3.13781
   D148      -3.09347  -0.00129  -0.00004  -0.01087  -0.01094  -3.10442
   D149       0.01724  -0.00057  -0.00017   0.00183   0.00164   0.01887
   D150       0.06611  -0.00065  -0.00069   0.02016   0.01949   0.08560
   D151      -3.10637   0.00007  -0.00082   0.03285   0.03207  -3.07429
   D152       0.00432  -0.00032   0.00013  -0.00806  -0.00794  -0.00362
   D153      -3.13936  -0.00006   0.00000  -0.00073  -0.00073  -3.14009
   D154      -3.13390  -0.00021   0.00042  -0.01687  -0.01646   3.13283
   D155       0.00561   0.00005   0.00030  -0.00955  -0.00925  -0.00364
   D156      -0.00269  -0.00006  -0.00002   0.00131   0.00129  -0.00140
   D157       3.13571  -0.00011  -0.00005   0.00370   0.00365   3.13936
   D158       3.13947   0.00007   0.00008  -0.00301  -0.00293   3.13654
   D159      -0.00531   0.00002   0.00004  -0.00062  -0.00058  -0.00589
   D160      -0.00154  -0.00004  -0.00003   0.00144   0.00141  -0.00013
   D161       3.14042   0.00002   0.00002  -0.00058  -0.00056   3.13986
   D162      -3.14147  -0.00007  -0.00005   0.00247   0.00241  -3.13906
   D163       0.00050  -0.00001  -0.00001   0.00045   0.00044   0.00093
   D164       3.10187   0.00111   0.00002   0.00894   0.00895   3.11082
   D165      -0.03013   0.00069  -0.00013   0.01204   0.01189  -0.01824
   D166      -0.00953   0.00038   0.00016  -0.00361  -0.00343  -0.01296
   D167      -3.14153  -0.00004   0.00001  -0.00051  -0.00048   3.14117
   D168      -0.00117   0.00006  -0.00014   0.00676   0.00662   0.00544
   D169       3.13094   0.00047   0.00001   0.00370   0.00371   3.13465
   D170      -3.14069  -0.00020  -0.00001  -0.00054  -0.00056  -3.14125
   D171      -0.00858   0.00022   0.00014  -0.00360  -0.00346  -0.01204
   D172       0.00061   0.00003   0.00001  -0.00050  -0.00050   0.00012
   D173       3.14138  -0.00001  -0.00004   0.00125   0.00121  -3.14060
   D174      -3.13779   0.00008   0.00004  -0.00289  -0.00285  -3.14064
   D175       0.00298   0.00004  -0.00001  -0.00114  -0.00115   0.00183
   D176       0.00150   0.00002   0.00002  -0.00087  -0.00085   0.00064
   D177      -3.13927   0.00006   0.00006  -0.00262  -0.00256   3.14135
   D178      -3.14047  -0.00003  -0.00003   0.00115   0.00112  -3.13935
   D179       0.00195   0.00001   0.00001  -0.00060  -0.00059   0.00136
   D180       3.09877   0.00105  -0.00029   0.01666   0.01636   3.11513
   D181      -0.04672   0.00070  -0.00037   0.01606   0.01568  -0.03104
   D182      -0.00617   0.00032   0.00004   0.00226   0.00230  -0.00387
   D183       3.13152  -0.00002  -0.00005   0.00166   0.00162   3.13314
   D184       0.00610   0.00005  -0.00009   0.00281   0.00271   0.00881
   D185      -3.13563  -0.00027  -0.00002  -0.00138  -0.00140  -3.13703
   D186      -3.13157   0.00040  -0.00001   0.00342   0.00341  -3.12816
   D187       0.00989   0.00008   0.00007  -0.00077  -0.00070   0.00919
   D188      -0.00235  -0.00037   0.00003  -0.00343  -0.00340  -0.00575
   D189       3.13651  -0.00055   0.00004  -0.00465  -0.00461   3.13191
   D190       3.13938  -0.00006  -0.00004   0.00075   0.00071   3.14009
   D191      -0.00494  -0.00023  -0.00004  -0.00046  -0.00050  -0.00544
   D192      -0.00179   0.00038   0.00010  -0.00095  -0.00086  -0.00265
   D193      -3.14153   0.00008   0.00011  -0.00240  -0.00229   3.13937
   D194      -3.14072   0.00054   0.00009   0.00023   0.00032  -3.14040
   D195       0.00273   0.00025   0.00010  -0.00121  -0.00111   0.00162
   D196      -0.01424   0.00012  -0.00035   0.01456   0.01421  -0.00003
   D197       2.08828   0.00027  -0.00035   0.01506   0.01471   2.10299
   D198      -2.10862   0.00031  -0.00043   0.01746   0.01702  -2.09160
   D199       3.12461  -0.00005  -0.00034   0.01334   0.01301   3.13761
   D200      -1.05605   0.00009  -0.00034   0.01385   0.01350  -1.04255
   D201       1.03023   0.00014  -0.00042   0.01624   0.01581   1.04604
         Item               Value     Threshold  Converged?
 Maximum Force            0.003146     0.000450     NO 
 RMS     Force            0.000441     0.000300     NO 
 Maximum Displacement     0.632893     0.001800     NO 
 RMS     Displacement     0.140208     0.001200     NO 
 Predicted change in Energy=-2.313734D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.791707   -3.222487   -0.525062
      2          9           0       -4.822682    3.055664   -1.963885
      3          9           0       -6.555014    2.261844   -0.924673
      4          9           0       -4.881096    3.060336    0.203533
      5          8           0        4.538126    0.578439    0.242373
      6          8           0        1.437926   -1.456653   -1.711909
      7          8           0        4.890721   -1.095227    1.565983
      8          8           0       -3.847750   -4.137482   -0.680218
      9          8           0       -1.769126   -3.287490   -1.489634
     10          7           0       -2.256180   -3.274734    0.989236
     11          7           0       -4.312982   -1.200657    0.312027
     12          6           0        3.629927    1.334284   -0.580217
     13          6           0        2.969348    0.461522   -1.649695
     14          6           0        2.581032    1.946508    0.364734
     15          6           0        4.487916    2.428137   -1.230090
     16          6           0        2.488995   -0.834553   -1.091429
     17          6           0        3.073775   -1.407870   -0.008400
     18          6           0        1.816501    3.112202   -0.232368
     19          6           0        2.690244   -2.718206    0.604868
     20          6           0        5.762472    1.910578   -1.860197
     21          6           0        4.176798   -0.689016    0.645781
     22          6           0        2.663261   -3.857739   -0.410357
     23          6           0        1.395462   -2.589136    1.351727
     24          6           0        0.770237    3.605083    0.706530
     25          6           0        6.588236    3.041992   -2.416317
     26          6           0        4.053541   -4.271081   -0.821943
     27          6           0        0.181790   -2.970443    0.781093
     28          6           0        1.426497   -2.072176    2.654203
     29          6           0       -0.577119    3.282612    0.510019
     30          6           0        1.130247    4.406178    1.797213
     31          6           0       -1.015941   -2.857310    1.518443
     32          6           0        0.248582   -1.949588    3.382797
     33          6           0       -0.969411   -2.332520    2.829255
     34          6           0       -1.549867    3.756013    1.389615
     35          6           0        0.157089    4.877529    2.675542
     36          6           0       -1.184566    4.553716    2.473214
     37          6           0       -3.450885   -1.607571   -0.652555
     38          6           0       -3.101408   -0.794316   -1.741571
     39          6           0       -3.661321    0.484013   -1.847663
     40          6           0       -4.540909    0.904113   -0.855139
     41          6           0       -4.839625    0.026762    0.212777
     42          6           0       -5.182997    2.282520   -0.888738
     43          1           0        3.707153    0.237536   -2.469258
     44          1           0        2.116986    1.033156   -2.104632
     45          1           0        3.113425    2.294255    1.290297
     46          1           0        1.865456    1.140240    0.674929
     47          1           0        3.859647    2.945464   -2.002047
     48          1           0        4.753741    3.177844   -0.439654
     49          1           0        1.345278    2.809718   -1.205284
     50          1           0        2.530240    3.952633   -0.456036
     51          1           0        3.489333   -2.983932    1.367331
     52          1           0        6.355889    1.349283   -1.089160
     53          1           0        5.521933    1.185379   -2.682132
     54          1           0        2.140162   -4.735576    0.053677
     55          1           0        2.072283   -3.553896   -1.314271
     56          1           0        6.015618    3.610607   -3.188970
     57          1           0        7.518623    2.643404   -2.888735
     58          1           0        6.882301    3.752291   -1.605643
     59          1           0        1.208497   -0.952510   -2.507692
     60          1           0        4.606817   -3.411798   -1.273250
     61          1           0        4.001136   -5.093338   -1.576069
     62          1           0        4.638743   -4.635388    0.057673
     63          1           0        0.167748   -3.317429   -0.267375
     64          1           0        2.386714   -1.759726    3.094541
     65          1           0       -0.868762    2.649775   -0.340719
     66          1           0        2.188518    4.660046    1.958837
     67          1           0        0.274721   -1.542129    4.404846
     68          1           0       -1.888924   -2.233144    3.425935
     69          1           0       -2.609365    3.501124    1.229427
     70          1           0        0.448535    5.504847    3.530651
     71          1           0       -1.952565    4.925619    3.166663
     72          1           0       -2.882954   -3.569345    1.709754
     73          1           0       -2.389406   -1.164151   -2.498730
     74          1           0       -3.409068    1.143175   -2.693653
     75          1           0       -5.534475    0.336777    1.016572
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0871166      0.0574322      0.0421133
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2831.5486014884 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.435767826851     A.U. after   15 cycles
             Convg  =    0.7451D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001005895    0.002355454   -0.000992728
      2        9          -0.000131703   -0.000528849   -0.000784058
      3        9           0.000258568   -0.000271670    0.000189553
      4        9           0.000023346   -0.000313096    0.000410331
      5        8          -0.001177390    0.001715966    0.000434635
      6        8           0.000055875    0.000128468   -0.000562785
      7        8          -0.000819976    0.000250902   -0.001009687
      8        8          -0.002365087   -0.001994284    0.000907102
      9        8           0.000241205   -0.000365948    0.000995226
     10        7          -0.000777912    0.002807515    0.000089124
     11        7          -0.000532128    0.000114737    0.000242615
     12        6           0.001176020   -0.001604360    0.000303028
     13        6          -0.000151430   -0.000170608    0.000160086
     14        6          -0.000175585   -0.000205048   -0.001520545
     15        6           0.000605537    0.000081256   -0.000183002
     16        6          -0.000064331    0.000548393    0.000986426
     17        6          -0.000020530   -0.000819824   -0.001086504
     18        6          -0.000718884    0.000547822   -0.000049936
     19        6          -0.000990841    0.001911212   -0.000552716
     20        6          -0.000047803    0.000540200   -0.000305742
     21        6           0.001699941   -0.001117199    0.000825289
     22        6          -0.001177735    0.000162768    0.000094002
     23        6          -0.001019512   -0.001802673    0.002046601
     24        6           0.000472090    0.000229993    0.000335762
     25        6          -0.000415319   -0.000312812   -0.000273775
     26        6          -0.000450812    0.000027566   -0.000232454
     27        6           0.001834932   -0.001707816   -0.001248229
     28        6          -0.000470305    0.000905093   -0.000352604
     29        6          -0.000357201    0.000374895   -0.000074968
     30        6          -0.000320536    0.000191957   -0.000180648
     31        6           0.000941862   -0.002247902    0.000442574
     32        6           0.000903865   -0.000619981   -0.000333756
     33        6           0.000216999    0.001325162    0.000161852
     34        6           0.000350540    0.000054067   -0.000064798
     35        6          -0.000043679   -0.000068672    0.000258892
     36        6           0.000006116   -0.000021901    0.000087684
     37        6           0.000922453   -0.001439458    0.000528898
     38        6          -0.000227359    0.000535439   -0.000249143
     39        6          -0.000810537   -0.000102418   -0.000597626
     40        6           0.000751166    0.000031111    0.000741837
     41        6           0.000206193    0.000808068   -0.000193184
     42        6          -0.000391654   -0.000077915    0.000075868
     43        1           0.000096211   -0.000276912    0.000352561
     44        1          -0.000166427   -0.000062296    0.000056496
     45        1          -0.000212098   -0.000072937    0.000321481
     46        1          -0.000011857    0.000110686   -0.000265537
     47        1          -0.000040797    0.000243492   -0.000022385
     48        1          -0.000292835   -0.000310309    0.000535261
     49        1           0.000040349    0.000241813    0.000257951
     50        1           0.000506364    0.000056779   -0.000097709
     51        1          -0.000045558   -0.000596914   -0.000033098
     52        1          -0.000005092   -0.000118096    0.000042924
     53        1          -0.000131132   -0.000326306    0.000113879
     54        1           0.000326538   -0.000002814    0.000113085
     55        1          -0.000164863    0.000523984   -0.000163756
     56        1          -0.000010835    0.000167211    0.000143886
     57        1           0.000106854   -0.000070724    0.000041850
     58        1           0.000105577    0.000114140   -0.000064958
     59        1          -0.000155497    0.000137726    0.000114719
     60        1           0.000392752   -0.000040601    0.000096225
     61        1           0.000045892   -0.000081694    0.000053463
     62        1           0.000315133   -0.000097778   -0.000125122
     63        1           0.000543264    0.001085720   -0.000096375
     64        1           0.000012873    0.000440229    0.000148298
     65        1          -0.000016512   -0.000245091   -0.000087815
     66        1          -0.000099793   -0.000087284    0.000060101
     67        1           0.000010097   -0.000001164    0.000115658
     68        1           0.000044597   -0.000059721   -0.000146835
     69        1          -0.000092281    0.000036643   -0.000424279
     70        1          -0.000075864   -0.000103924    0.000048371
     71        1           0.000020402   -0.000146409    0.000043993
     72        1           0.000648366   -0.000661280    0.000029456
     73        1           0.000044186    0.000052839   -0.000352773
     74        1           0.000074711    0.000005849   -0.000251497
     75        1           0.000172921    0.000289536   -0.000026017
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002807515 RMS     0.000664937

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003003877 RMS     0.000484708
 Search for a local minimum.
 Step number  16 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   10   11   12   14   15
                                                     16
 DE=  5.89D-05 DEPred=-2.31D-04 R=-2.55D-01
 Trust test=-2.55D-01 RLast= 3.59D-01 DXMaxT set to 1.80D-01
     Eigenvalues ---    0.00050   0.00156   0.00256   0.00320   0.00339
     Eigenvalues ---    0.00398   0.00466   0.00496   0.00501   0.00594
     Eigenvalues ---    0.00674   0.00864   0.00902   0.01127   0.01202
     Eigenvalues ---    0.01314   0.01406   0.01429   0.01557   0.01583
     Eigenvalues ---    0.01638   0.01728   0.01755   0.01789   0.01932
     Eigenvalues ---    0.01993   0.02113   0.02130   0.02153   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02158   0.02168   0.02177   0.02209
     Eigenvalues ---    0.02220   0.02240   0.02263   0.02293   0.02307
     Eigenvalues ---    0.02415   0.03501   0.03546   0.03676   0.03791
     Eigenvalues ---    0.03914   0.04181   0.04380   0.04675   0.04859
     Eigenvalues ---    0.04891   0.04926   0.04954   0.05023   0.05399
     Eigenvalues ---    0.05478   0.05604   0.05608   0.05651   0.05681
     Eigenvalues ---    0.05720   0.05830   0.06412   0.07038   0.08114
     Eigenvalues ---    0.08249   0.08454   0.08538   0.08590   0.09251
     Eigenvalues ---    0.09347   0.09785   0.10086   0.10285   0.10392
     Eigenvalues ---    0.11083   0.12007   0.12147   0.12295   0.12351
     Eigenvalues ---    0.12674   0.13002   0.15243   0.15509   0.15907
     Eigenvalues ---    0.15943   0.15993   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16005   0.16014   0.16025
     Eigenvalues ---    0.16039   0.16065   0.16217   0.17192   0.17922
     Eigenvalues ---    0.19172   0.20160   0.20882   0.21862   0.21905
     Eigenvalues ---    0.21995   0.22000   0.22027   0.22107   0.22289
     Eigenvalues ---    0.22476   0.22670   0.23023   0.23370   0.23517
     Eigenvalues ---    0.23556   0.23582   0.24105   0.24421   0.24523
     Eigenvalues ---    0.24865   0.24951   0.24999   0.25001   0.25017
     Eigenvalues ---    0.25069   0.25423   0.26066   0.26379   0.27424
     Eigenvalues ---    0.28030   0.28494   0.28921   0.29658   0.29929
     Eigenvalues ---    0.30185   0.30232   0.30433   0.30959   0.31524
     Eigenvalues ---    0.31851   0.32192   0.32975   0.33166   0.33725
     Eigenvalues ---    0.33856   0.33907   0.33954   0.34012   0.34059
     Eigenvalues ---    0.34099   0.34135   0.34153   0.34245   0.34258
     Eigenvalues ---    0.34266   0.34272   0.34283   0.34320   0.34346
     Eigenvalues ---    0.34410   0.34518   0.34763   0.35132   0.35161
     Eigenvalues ---    0.35169   0.35197   0.35248   0.35258   0.35272
     Eigenvalues ---    0.35283   0.35363   0.35590   0.35730   0.36395
     Eigenvalues ---    0.37653   0.37958   0.39196   0.39532   0.42176
     Eigenvalues ---    0.42333   0.42543   0.42697   0.43771   0.43990
     Eigenvalues ---    0.45285   0.46032   0.46459   0.46482   0.46496
     Eigenvalues ---    0.46541   0.46788   0.47351   0.47482   0.47927
     Eigenvalues ---    0.48971   0.50392   0.51458   0.51511   0.51627
     Eigenvalues ---    0.52926   0.53071   0.53923   0.54468   0.59952
     Eigenvalues ---    0.74408   0.83251   0.95850   0.968391000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13
 RFO step:  Lambda=-2.48790964D-04.
 DIIS coeffs:      0.35623      0.01954      0.31325      0.31098
 Maximum step size (   0.180) exceeded in Quadratic search.
    -- Step size scaled by   0.711
 Iteration  1 RMS(Cart)=  0.08187076 RMS(Int)=  0.00060970
 Iteration  2 RMS(Cart)=  0.00178329 RMS(Int)=  0.00002451
 Iteration  3 RMS(Cart)=  0.00000100 RMS(Int)=  0.00002451
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002451
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.65674  -0.00300  -0.00315   0.00190  -0.00125   2.65549
    R2        2.65928  -0.00094  -0.00279   0.00176  -0.00103   2.65825
    R3        3.03689  -0.00079   0.00048  -0.00063  -0.00015   3.03674
    R4        3.30498   0.00094   0.00313  -0.00074   0.00239   3.30737
    R5        2.59349   0.00090   0.00049  -0.00016   0.00034   2.59382
    R6        2.59392   0.00032   0.00050  -0.00038   0.00012   2.59403
    R7        2.59739   0.00047   0.00017  -0.00006   0.00011   2.59750
    R8        2.72067   0.00091   0.00113  -0.00077   0.00036   2.72102
    R9        2.60463  -0.00036  -0.00037  -0.00040  -0.00078   2.60385
   R10        2.58882   0.00017   0.00049  -0.00044   0.00005   2.58887
   R11        1.83222  -0.00017  -0.00005  -0.00009  -0.00013   1.83209
   R12        2.33093  -0.00033   0.00066  -0.00047   0.00019   2.33112
   R13        2.66746  -0.00109  -0.00060  -0.00004  -0.00064   2.66682
   R14        1.88858   0.00047   0.00059   0.00013   0.00071   1.88929
   R15        2.56280  -0.00069  -0.00017  -0.00056  -0.00073   2.56207
   R16        2.53094  -0.00061   0.00020  -0.00051  -0.00031   2.53062
   R17        2.89187  -0.00060  -0.00093   0.00029  -0.00063   2.89124
   R18        2.90793  -0.00171  -0.00201   0.00027  -0.00174   2.90619
   R19        2.89997   0.00008   0.00095  -0.00130  -0.00035   2.89962
   R20        2.81703   0.00062   0.00103  -0.00055   0.00048   2.81751
   R21        2.12643  -0.00043  -0.00016  -0.00026  -0.00042   2.12601
   R22        2.12143  -0.00007   0.00010  -0.00006   0.00004   2.12146
   R23        2.86584  -0.00103  -0.00082  -0.00028  -0.00109   2.86475
   R24        2.12208   0.00039   0.00044  -0.00021   0.00023   2.12232
   R25        2.11981  -0.00004   0.00022  -0.00044  -0.00023   2.11959
   R26        2.85930   0.00038   0.00071  -0.00053   0.00018   2.85948
   R27        2.11975  -0.00013  -0.00008  -0.00024  -0.00032   2.11943
   R28        2.11912   0.00067   0.00080  -0.00012   0.00068   2.11980
   R29        2.56586  -0.00056  -0.00072  -0.00019  -0.00091   2.56496
   R30        2.82839   0.00082   0.00072  -0.00028   0.00044   2.82884
   R31        2.77819  -0.00014   0.00104  -0.00114  -0.00011   2.77809
   R32        2.81508  -0.00021   0.00006  -0.00014  -0.00008   2.81499
   R33        2.12131  -0.00016   0.00023  -0.00040  -0.00016   2.12115
   R34        2.12607  -0.00043  -0.00063   0.00016  -0.00046   2.12561
   R35        2.88451   0.00028  -0.00102   0.00081  -0.00021   2.88430
   R36        2.83517   0.00296   0.00240   0.00041   0.00281   2.83797
   R37        2.14674  -0.00023   0.00095  -0.00088   0.00008   2.14681
   R38        2.84795   0.00028   0.00046  -0.00004   0.00042   2.84837
   R39        2.12264  -0.00004  -0.00007  -0.00011  -0.00018   2.12246
   R40        2.12066  -0.00033  -0.00036  -0.00008  -0.00044   2.12023
   R41        2.84912  -0.00030   0.00036  -0.00051  -0.00015   2.84897
   R42        2.12084   0.00028   0.00086  -0.00056   0.00030   2.12114
   R43        2.12006  -0.00012  -0.00004  -0.00023  -0.00026   2.11980
   R44        2.63481   0.00286   0.00075   0.00103   0.00178   2.63658
   R45        2.64876  -0.00035   0.00053  -0.00107  -0.00054   2.64821
   R46        2.64425  -0.00040  -0.00011  -0.00023  -0.00034   2.64391
   R47        2.64626   0.00016  -0.00031   0.00039   0.00007   2.64633
   R48        2.11126  -0.00021  -0.00017  -0.00012  -0.00029   2.11097
   R49        2.11081  -0.00013  -0.00008  -0.00013  -0.00020   2.11061
   R50        2.11125  -0.00016  -0.00014  -0.00010  -0.00024   2.11101
   R51        2.11122  -0.00031  -0.00028  -0.00012  -0.00040   2.11083
   R52        2.11071  -0.00008   0.00001  -0.00013  -0.00012   2.11060
   R53        2.11185  -0.00026  -0.00028  -0.00009  -0.00037   2.11148
   R54        2.66649   0.00069   0.00073  -0.00067   0.00005   2.66654
   R55        2.08717   0.00056  -0.00003   0.00041   0.00038   2.08755
   R56        2.62757   0.00090  -0.00007   0.00086   0.00080   2.62838
   R57        2.08174   0.00004   0.00054  -0.00027   0.00027   2.08201
   R58        2.63482  -0.00015  -0.00027   0.00027   0.00000   2.63482
   R59        2.07809  -0.00007   0.00005  -0.00019  -0.00014   2.07795
   R60        2.63254   0.00036   0.00039  -0.00019   0.00020   2.63274
   R61        2.07914   0.00010   0.00003   0.00003   0.00006   2.07920
   R62        2.66967  -0.00096  -0.00045  -0.00017  -0.00061   2.66906
   R63        2.62974  -0.00036  -0.00007  -0.00030  -0.00036   2.62938
   R64        2.07981   0.00010   0.00020  -0.00012   0.00007   2.07988
   R65        2.07991  -0.00002   0.00011  -0.00015  -0.00005   2.07986
   R66        2.63477   0.00042   0.00021   0.00000   0.00020   2.63497
   R67        2.08142  -0.00003  -0.00058   0.00049  -0.00009   2.08133
   R68        2.63604   0.00039  -0.00003   0.00020   0.00017   2.63620
   R69        2.07842   0.00012   0.00011  -0.00001   0.00009   2.07852
   R70        2.07784   0.00013   0.00014  -0.00002   0.00012   2.07796
   R71        2.65200   0.00075   0.00028  -0.00008   0.00020   2.65220
   R72        2.64486   0.00085   0.00104  -0.00081   0.00023   2.64510
   R73        2.08472   0.00023   0.00021  -0.00025  -0.00003   2.08468
   R74        2.62887   0.00128   0.00147  -0.00089   0.00058   2.62945
   R75        2.08198   0.00017   0.00018  -0.00009   0.00010   2.08208
   R76        2.67209   0.00037   0.00000  -0.00019  -0.00018   2.67191
   R77        2.87426   0.00117   0.00128  -0.00098   0.00030   2.87456
   R78        2.09155  -0.00009   0.00007  -0.00021  -0.00014   2.09142
    A1        2.02654   0.00072   0.00412  -0.00175   0.00237   2.02890
    A2        1.91043  -0.00038  -0.00130   0.00011  -0.00120   1.90923
    A3        1.88578  -0.00077  -0.00637   0.00033  -0.00604   1.87974
    A4        1.98474   0.00001  -0.00163   0.00245   0.00082   1.98557
    A5        1.84063   0.00056   0.00203  -0.00085   0.00118   1.84180
    A6        1.79703  -0.00026   0.00278  -0.00027   0.00251   1.79954
    A7        2.07673  -0.00038   0.00059   0.00015   0.00072   2.07745
    A8        1.89354  -0.00020  -0.00064   0.00069   0.00005   1.89359
    A9        2.26068  -0.00032  -0.00322   0.00403   0.00106   2.26174
   A10        2.07138  -0.00033  -0.00180  -0.00137  -0.00293   2.06845
   A11        1.94757   0.00059   0.00225  -0.00208   0.00042   1.94799
   A12        2.06262   0.00017   0.00050  -0.00067  -0.00017   2.06245
   A13        1.95216  -0.00036  -0.00050   0.00146   0.00096   1.95312
   A14        1.86293   0.00097   0.00246  -0.00031   0.00216   1.86509
   A15        1.83743  -0.00025   0.00016  -0.00120  -0.00104   1.83639
   A16        1.94102  -0.00070  -0.00263   0.00128  -0.00135   1.93967
   A17        1.93040   0.00067   0.00070  -0.00020   0.00050   1.93090
   A18        1.93645  -0.00031   0.00001  -0.00117  -0.00115   1.93529
   A19        1.95328   0.00048   0.00245   0.00035   0.00280   1.95608
   A20        1.91718  -0.00025  -0.00051  -0.00026  -0.00077   1.91641
   A21        1.89711  -0.00025  -0.00120   0.00080  -0.00041   1.89670
   A22        1.88701  -0.00017  -0.00066  -0.00061  -0.00127   1.88575
   A23        1.92818   0.00009  -0.00020   0.00009  -0.00011   1.92807
   A24        1.87972   0.00010   0.00004  -0.00041  -0.00037   1.87935
   A25        1.99069  -0.00148  -0.00192   0.00007  -0.00184   1.98885
   A26        1.88198   0.00061   0.00179  -0.00138   0.00041   1.88238
   A27        1.89512   0.00018  -0.00096   0.00124   0.00029   1.89541
   A28        1.90233   0.00042   0.00162  -0.00161   0.00001   1.90234
   A29        1.91746   0.00049  -0.00096   0.00158   0.00063   1.91809
   A30        1.87244  -0.00015   0.00059   0.00005   0.00064   1.87308
   A31        1.98613   0.00064   0.00160  -0.00048   0.00112   1.98725
   A32        1.88286  -0.00017  -0.00001  -0.00031  -0.00032   1.88253
   A33        1.88659  -0.00024  -0.00088  -0.00019  -0.00107   1.88553
   A34        1.92087  -0.00027  -0.00105   0.00060  -0.00045   1.92042
   A35        1.89921  -0.00015  -0.00063   0.00039  -0.00024   1.89897
   A36        1.88549   0.00019   0.00097  -0.00001   0.00096   1.88646
   A37        2.06284  -0.00020  -0.00271   0.00145  -0.00125   2.06159
   A38        2.09435   0.00042   0.00252  -0.00199   0.00054   2.09489
   A39        2.12592  -0.00023   0.00008   0.00053   0.00062   2.12653
   A40        2.19706   0.00102   0.00539  -0.00219   0.00322   2.20028
   A41        2.06190  -0.00022  -0.00140   0.00084  -0.00057   2.06132
   A42        2.02418  -0.00079  -0.00398   0.00137  -0.00260   2.02158
   A43        1.93932   0.00074   0.00050   0.00018   0.00068   1.94000
   A44        1.92383  -0.00034  -0.00132   0.00106  -0.00025   1.92358
   A45        1.90990  -0.00007   0.00150  -0.00136   0.00014   1.91005
   A46        1.91833  -0.00030  -0.00211   0.00264   0.00053   1.91887
   A47        1.90044  -0.00016   0.00143  -0.00229  -0.00085   1.89959
   A48        1.87056   0.00011   0.00002  -0.00031  -0.00030   1.87026
   A49        1.96664  -0.00097   0.00232   0.00008   0.00244   1.96908
   A50        1.92815   0.00090   0.00182   0.00106   0.00294   1.93110
   A51        1.87501  -0.00010  -0.00335   0.00036  -0.00299   1.87202
   A52        1.96066   0.00079   0.00582  -0.00533   0.00051   1.96117
   A53        1.85898   0.00013  -0.00220   0.00018  -0.00204   1.85694
   A54        1.86823  -0.00082  -0.00563   0.00413  -0.00152   1.86671
   A55        1.93738   0.00006  -0.00032   0.00005  -0.00026   1.93712
   A56        1.90720  -0.00005  -0.00001   0.00000  -0.00001   1.90719
   A57        1.92357  -0.00001  -0.00002   0.00009   0.00007   1.92364
   A58        1.91662   0.00000  -0.00017   0.00006  -0.00012   1.91651
   A59        1.90956  -0.00008  -0.00052  -0.00013  -0.00066   1.90890
   A60        1.86824   0.00009   0.00109  -0.00007   0.00102   1.86926
   A61        1.94922  -0.00098  -0.00125  -0.00020  -0.00137   1.94784
   A62        2.11307   0.00071   0.00175  -0.00026   0.00153   2.11461
   A63        2.22079   0.00026  -0.00093   0.00055  -0.00031   2.22049
   A64        1.94974   0.00002   0.00009  -0.00033  -0.00024   1.94950
   A65        1.89354  -0.00016  -0.00037  -0.00047  -0.00085   1.89269
   A66        1.92091   0.00042   0.00269   0.00009   0.00278   1.92369
   A67        1.90523   0.00020  -0.00043   0.00162   0.00119   1.90642
   A68        1.91776  -0.00043  -0.00124  -0.00037  -0.00161   1.91616
   A69        1.87491  -0.00005  -0.00078  -0.00054  -0.00132   1.87359
   A70        2.12229   0.00192   0.00470  -0.00428   0.00047   2.12276
   A71        2.06599  -0.00110  -0.00394   0.00358  -0.00031   2.06567
   A72        2.09491  -0.00082  -0.00093   0.00071  -0.00022   2.09469
   A73        2.10775  -0.00082  -0.00185   0.00158  -0.00027   2.10748
   A74        2.09395   0.00052   0.00128  -0.00134  -0.00005   2.09389
   A75        2.08147   0.00030   0.00055  -0.00025   0.00030   2.08178
   A76        1.93527  -0.00008  -0.00034   0.00007  -0.00027   1.93500
   A77        1.92257  -0.00001  -0.00020   0.00011  -0.00009   1.92248
   A78        1.93239  -0.00006  -0.00022   0.00010  -0.00012   1.93227
   A79        1.89234   0.00003   0.00015  -0.00006   0.00008   1.89242
   A80        1.88930   0.00008   0.00042  -0.00014   0.00028   1.88958
   A81        1.89075   0.00004   0.00022  -0.00010   0.00013   1.89088
   A82        1.93486  -0.00031  -0.00100   0.00020  -0.00080   1.93407
   A83        1.92077  -0.00002  -0.00023   0.00024   0.00001   1.92078
   A84        1.93625  -0.00020  -0.00049   0.00003  -0.00045   1.93580
   A85        1.89305   0.00016   0.00034   0.00002   0.00036   1.89341
   A86        1.88531   0.00030   0.00134  -0.00041   0.00093   1.88625
   A87        1.89232   0.00010   0.00009  -0.00010  -0.00001   1.89231
   A88        2.09796  -0.00024  -0.00010   0.00008   0.00001   2.09797
   A89        2.07773   0.00042   0.00289  -0.00321  -0.00025   2.07747
   A90        2.10651  -0.00015  -0.00244   0.00312   0.00075   2.10726
   A91        2.09518   0.00023   0.00070  -0.00111  -0.00041   2.09477
   A92        2.08903  -0.00021  -0.00174   0.00153  -0.00020   2.08883
   A93        2.09897  -0.00002   0.00103  -0.00042   0.00062   2.09959
   A94        2.10011   0.00014  -0.00013   0.00010  -0.00002   2.10008
   A95        2.09051   0.00000   0.00027  -0.00007   0.00020   2.09071
   A96        2.09256  -0.00013  -0.00014  -0.00003  -0.00017   2.09239
   A97        2.10023  -0.00025  -0.00046   0.00026  -0.00020   2.10003
   A98        2.08714   0.00022   0.00099  -0.00066   0.00034   2.08747
   A99        2.09582   0.00003  -0.00053   0.00039  -0.00014   2.09568
   A100       2.12490  -0.00023  -0.00285   0.00254  -0.00030   2.12460
   A101       2.07905  -0.00016   0.00217  -0.00204   0.00014   2.07919
   A102       2.07909   0.00039   0.00057  -0.00058  -0.00002   2.07907
   A103       2.10455   0.00040   0.00009   0.00046   0.00055   2.10510
   A104       2.09339  -0.00018  -0.00014  -0.00014  -0.00028   2.09311
   A105       2.08524  -0.00022   0.00005  -0.00032  -0.00026   2.08498
   A106       2.09454   0.00004  -0.00035   0.00040   0.00005   2.09459
   A107       2.10486  -0.00015   0.00017  -0.00044  -0.00026   2.10460
   A108       2.08372   0.00011   0.00020   0.00001   0.00021   2.08392
   A109       2.09643  -0.00012  -0.00010   0.00003  -0.00007   2.09635
   A110       2.09530  -0.00031  -0.00115   0.00076  -0.00039   2.09491
   A111       2.09146   0.00042   0.00125  -0.00079   0.00046   2.09192
   A112       2.09658  -0.00007   0.00004  -0.00011  -0.00007   2.09651
   A113       2.09216   0.00002  -0.00012   0.00012   0.00000   2.09217
   A114       2.09444   0.00005   0.00008  -0.00001   0.00007   2.09451
   A115       2.09155   0.00000   0.00009  -0.00004   0.00006   2.09161
   A116       2.09516   0.00005   0.00008  -0.00006   0.00002   2.09517
   A117       2.09648  -0.00004  -0.00017   0.00010  -0.00007   2.09640
   A118       2.05420  -0.00121  -0.00177   0.00113  -0.00062   2.05358
   A119       2.09186   0.00088   0.00137  -0.00134   0.00004   2.09191
   A120       2.13691   0.00032   0.00021   0.00020   0.00042   2.13733
   A121       2.08115  -0.00031  -0.00056   0.00032  -0.00024   2.08091
   A122       2.09329   0.00031   0.00084  -0.00027   0.00056   2.09386
   A123       2.10873   0.00000  -0.00028  -0.00004  -0.00032   2.10841
   A124       2.06540  -0.00025   0.00027  -0.00044  -0.00017   2.06522
   A125       2.10955   0.00007  -0.00034   0.00040   0.00005   2.10960
   A126       2.10824   0.00018   0.00008   0.00005   0.00013   2.10836
   A127       2.07720  -0.00032  -0.00039   0.00021  -0.00018   2.07702
   A128       2.12331   0.00028   0.00057  -0.00076  -0.00019   2.12312
   A129       2.08267   0.00004  -0.00018   0.00055   0.00037   2.08304
   A130       2.14305   0.00039  -0.00002   0.00037   0.00036   2.14341
   A131       2.03727  -0.00046  -0.00068  -0.00021  -0.00089   2.03639
   A132       2.10286   0.00008   0.00070  -0.00017   0.00053   2.10339
   A133       1.82389  -0.00026  -0.00064   0.00050  -0.00014   1.82375
   A134       1.81944  -0.00004   0.00029   0.00005   0.00035   1.81978
   A135       2.00095   0.00046   0.00097  -0.00048   0.00050   2.00145
   A136       1.82232  -0.00033  -0.00132   0.00056  -0.00077   1.82155
   A137       1.99203   0.00006  -0.00017   0.00001  -0.00016   1.99187
   A138       1.98512   0.00001   0.00064  -0.00049   0.00014   1.98526
    D1        2.78615   0.00098   0.02106  -0.02930  -0.00821   2.77794
    D2       -0.45433   0.00024  -0.00520  -0.02136  -0.02658  -0.48091
    D3        0.48775   0.00032   0.01791  -0.02908  -0.01114   0.47661
    D4       -2.75273  -0.00041  -0.00835  -0.02114  -0.02951  -2.78224
    D5       -1.49445  -0.00019   0.01463  -0.02900  -0.01436  -1.50881
    D6        1.54825  -0.00092  -0.01164  -0.02107  -0.03273   1.51552
    D7        1.14501  -0.00039   0.02304  -0.00133   0.02171   1.16672
    D8       -1.97505  -0.00034   0.02953  -0.00081   0.02873  -1.94632
    D9       -2.96039   0.00036   0.02555  -0.00373   0.02183  -2.93857
   D10        0.20274   0.00041   0.03205  -0.00321   0.02885   0.23158
   D11       -0.87532   0.00049   0.02585  -0.00146   0.02438  -0.85095
   D12        2.28780   0.00053   0.03235  -0.00094   0.03140   2.31920
   D13       -0.71427   0.00019   0.00446   0.00076   0.00523  -0.70903
   D14        1.41239  -0.00026   0.00254   0.00302   0.00557   1.41796
   D15       -2.81162  -0.00028   0.00379   0.00095   0.00475  -2.80686
   D16       -2.88010  -0.00089  -0.01605   0.01098  -0.00508  -2.88518
   D17        0.27571   0.00007  -0.00162   0.00474   0.00312   0.27883
   D18        0.08227  -0.00012  -0.01244   0.01111  -0.00133   0.08094
   D19       -3.04566   0.00033  -0.00679   0.01197   0.00517  -3.04049
   D20       -0.59871  -0.00089  -0.00916   0.00775  -0.00138  -0.60009
   D21        2.56118  -0.00056  -0.00444   0.01230   0.00789   2.56907
   D22        2.63616  -0.00016   0.01591   0.00026   0.01614   2.65230
   D23       -0.48713   0.00017   0.02062   0.00481   0.02541  -0.46172
   D24       -3.12388   0.00009   0.00975  -0.00140   0.00836  -3.11552
   D25       -0.00442   0.00005   0.00310  -0.00195   0.00114  -0.00328
   D26        0.00771  -0.00017  -0.00306   0.00141  -0.00165   0.00606
   D27       -3.13428  -0.00011  -0.00336   0.00106  -0.00230  -3.13658
   D28        0.79002   0.00001  -0.00386  -0.00493  -0.00878   0.78124
   D29       -1.30618   0.00008  -0.00427  -0.00421  -0.00849  -1.31467
   D30        2.92440   0.00026  -0.00333  -0.00404  -0.00737   2.91703
   D31       -1.29112  -0.00050  -0.00487  -0.00638  -0.01125  -1.30237
   D32        2.89587  -0.00043  -0.00528  -0.00567  -0.01095   2.88492
   D33        0.84326  -0.00025  -0.00435  -0.00549  -0.00983   0.83343
   D34        2.83210  -0.00009  -0.00353  -0.00564  -0.00916   2.82294
   D35        0.73590  -0.00002  -0.00394  -0.00492  -0.00886   0.72704
   D36       -1.31670   0.00016  -0.00300  -0.00474  -0.00775  -1.32445
   D37        2.81817   0.00016   0.00358  -0.02247  -0.01889   2.79929
   D38        0.70283   0.00016   0.00148  -0.01948  -0.01801   0.68482
   D39       -1.32064  -0.00008   0.00033  -0.01945  -0.01913  -1.33976
   D40       -1.33133  -0.00007   0.00298  -0.02011  -0.01712  -1.34845
   D41        2.83651  -0.00008   0.00088  -0.01712  -0.01624   2.82027
   D42        0.81304  -0.00031  -0.00027  -0.01709  -0.01736   0.79568
   D43        0.82518   0.00008   0.00202  -0.02029  -0.01827   0.80691
   D44       -1.29016   0.00007  -0.00009  -0.01731  -0.01739  -1.30755
   D45        2.96956  -0.00017  -0.00123  -0.01728  -0.01851   2.95105
   D46        0.85481  -0.00033  -0.00045   0.00621   0.00575   0.86057
   D47        2.99144  -0.00038  -0.00074   0.00642   0.00568   2.99712
   D48       -1.25692  -0.00037  -0.00006   0.00615   0.00609  -1.25083
   D49       -1.25684  -0.00011  -0.00033   0.00528   0.00496  -1.25188
   D50        0.87979  -0.00017  -0.00062   0.00550   0.00489   0.88467
   D51        2.91462  -0.00016   0.00006   0.00523   0.00529   2.91991
   D52        2.86375   0.00052   0.00254   0.00462   0.00716   2.87091
   D53       -1.28281   0.00047   0.00225   0.00484   0.00709  -1.27572
   D54        0.75202   0.00048   0.00292   0.00457   0.00749   0.75951
   D55        2.67528   0.00027   0.00702   0.00449   0.01150   2.68678
   D56       -0.48024  -0.00018   0.00130   0.00359   0.00488  -0.47536
   D57       -1.49417   0.00014   0.00747   0.00397   0.01144  -1.48272
   D58        1.63350  -0.00031   0.00176   0.00307   0.00482   1.63832
   D59        0.55874   0.00021   0.00702   0.00317   0.01019   0.56893
   D60       -2.59678  -0.00025   0.00131   0.00227   0.00357  -2.59321
   D61        3.08697  -0.00038  -0.01207   0.00321  -0.00886   3.07811
   D62        0.95594  -0.00026  -0.00884  -0.00098  -0.00982   0.94612
   D63       -1.09699  -0.00016  -0.00898  -0.00041  -0.00940  -1.10639
   D64       -1.09220  -0.00028  -0.00988   0.00033  -0.00955  -1.10176
   D65        3.05995  -0.00017  -0.00665  -0.00386  -0.01051   3.04944
   D66        1.00702  -0.00006  -0.00679  -0.00329  -0.01009   0.99693
   D67        0.95482   0.00006  -0.00877   0.00035  -0.00841   0.94641
   D68       -1.17621   0.00017  -0.00554  -0.00384  -0.00937  -1.18558
   D69        3.05404   0.00028  -0.00568  -0.00327  -0.00895   3.04509
   D70       -3.09136  -0.00001   0.00243   0.00645   0.00888  -3.08247
   D71       -0.97497  -0.00001   0.00201   0.00655   0.00856  -0.96641
   D72        1.07337   0.00005   0.00332   0.00652   0.00984   1.08321
   D73        1.07626  -0.00004   0.00211   0.00675   0.00886   1.08512
   D74       -3.09054  -0.00004   0.00169   0.00685   0.00853  -3.08201
   D75       -1.04220   0.00003   0.00300   0.00682   0.00981  -1.03238
   D76       -0.98669  -0.00001   0.00192   0.00617   0.00809  -0.97860
   D77        1.12969  -0.00001   0.00149   0.00627   0.00777   1.13746
   D78       -3.10515   0.00006   0.00280   0.00624   0.00905  -3.09610
   D79        0.01467   0.00010   0.00282   0.00310   0.00592   0.02059
   D80       -3.11568  -0.00041  -0.00554   0.00119  -0.00434  -3.12002
   D81       -3.11275   0.00057   0.00872   0.00399   0.01268  -3.10007
   D82        0.04009   0.00006   0.00035   0.00208   0.00242   0.04250
   D83        0.92669  -0.00002  -0.03377   0.01803  -0.01573   0.91096
   D84       -1.28228  -0.00104  -0.04491   0.02422  -0.02068  -1.30296
   D85        2.96880  -0.00048  -0.03725   0.01852  -0.01872   2.95008
   D86       -2.22593   0.00048  -0.02557   0.01991  -0.00566  -2.23159
   D87        1.84828  -0.00054  -0.03670   0.02610  -0.01061   1.83767
   D88       -0.18382   0.00002  -0.02905   0.02040  -0.00866  -0.19248
   D89        0.09046  -0.00019  -0.00068  -0.00641  -0.00708   0.08338
   D90       -3.03453   0.00093   0.01616  -0.01369   0.00249  -3.03204
   D91       -3.04100  -0.00066  -0.00817  -0.00811  -0.01633  -3.05733
   D92        0.11719   0.00046   0.00866  -0.01539  -0.00676   0.11043
   D93       -1.79640  -0.00019   0.04138  -0.05366  -0.01229  -1.80869
   D94        1.35058   0.00005   0.04418  -0.05264  -0.00846   1.34212
   D95        0.33782  -0.00033   0.03861  -0.05039  -0.01179   0.32603
   D96       -2.79839  -0.00009   0.04142  -0.04937  -0.00796  -2.80635
   D97        2.38197  -0.00046   0.03826  -0.05060  -0.01234   2.36963
   D98       -0.75424  -0.00022   0.04107  -0.04958  -0.00851  -0.76275
   D99        1.27391  -0.00066  -0.02527   0.03642   0.01117   1.28508
   D100      -2.90829  -0.00051  -0.02600   0.03793   0.01194  -2.89635
   D101      -0.86146  -0.00042  -0.02564   0.03705   0.01142  -0.85003
   D102      -2.81780   0.00041  -0.01606   0.03361   0.01754  -2.80027
   D103      -0.71682   0.00056  -0.01679   0.03512   0.01831  -0.69850
   D104       1.33002   0.00065  -0.01643   0.03424   0.01779   1.34781
   D105      -0.77769  -0.00008  -0.02110   0.03583   0.01473  -0.76296
   D106       1.32329   0.00007  -0.02182   0.03733   0.01551   1.33880
   D107      -2.91306   0.00016  -0.02147   0.03646   0.01499  -2.89807
   D108       1.71099  -0.00010   0.04485  -0.07733  -0.03249   1.67850
   D109      -1.43200  -0.00071   0.03243  -0.07537  -0.04295  -1.47495
   D110      -0.50130  -0.00013   0.03566  -0.07416  -0.03849  -0.53979
   D111       2.63889  -0.00074   0.02323  -0.07220  -0.04894   2.58994
   D112      -2.53588  -0.00022   0.03863  -0.07398  -0.03537  -2.57125
   D113       0.60431  -0.00083   0.02621  -0.07203  -0.04582   0.55849
   D114      -1.03461  -0.00001  -0.00316   0.00368   0.00052  -1.03410
   D115      -3.12940   0.00001  -0.00299   0.00364   0.00064  -3.12876
   D116       1.06282   0.00000  -0.00300   0.00362   0.00061   1.06344
   D117       3.13774   0.00002  -0.00283   0.00361   0.00078   3.13851
   D118       1.04295   0.00004  -0.00266   0.00357   0.00090   1.04385
   D119      -1.04801   0.00003  -0.00267   0.00355   0.00087  -1.04714
   D120       1.09204  -0.00004  -0.00374   0.00373  -0.00001   1.09204
   D121      -1.00275  -0.00002  -0.00358   0.00369   0.00012  -1.00263
   D122      -3.09371  -0.00003  -0.00359   0.00367   0.00009  -3.09362
   D123      -1.03128  -0.00011   0.00875   0.00434   0.01309  -1.01819
   D124      -3.12553  -0.00009   0.00911   0.00404   0.01315  -3.11238
   D125       1.06343  -0.00007   0.00945   0.00399   0.01344   1.07687
   D126      -3.12541  -0.00005   0.00945   0.00407   0.01351  -3.11190
   D127       1.06352  -0.00003   0.00981   0.00376   0.01357   1.07709
   D128      -1.03070  -0.00001   0.01015   0.00371   0.01386  -1.01685
   D129       1.10589   0.00014   0.01137   0.00398   0.01535   1.12123
   D130      -0.98836   0.00016   0.01173   0.00367   0.01540  -0.97296
   D131      -3.08259   0.00018   0.01207   0.00362   0.01569  -3.06690
   D132       3.12294  -0.00090  -0.01262  -0.00027  -0.01283   3.11011
   D133      -0.06628  -0.00002   0.00187  -0.00043   0.00144  -0.06485
   D134      -0.01723  -0.00027   0.00005  -0.00226  -0.00220  -0.01943
   D135       3.07673   0.00060   0.01454  -0.00242   0.01206   3.08879
   D136      -3.13070   0.00075   0.01075  -0.00217   0.00862  -3.12207
   D137       0.01601   0.00032   0.00480  -0.00021   0.00463   0.02064
   D138       0.00951   0.00015  -0.00138  -0.00025  -0.00165   0.00786
   D139      -3.12696  -0.00028  -0.00732   0.00171  -0.00565  -3.13261
   D140      -3.13435   0.00030   0.00334   0.00085   0.00419  -3.13016
   D141       0.01089   0.00001   0.00097  -0.00027   0.00070   0.01160
   D142       0.00189   0.00007   0.00056  -0.00017   0.00039   0.00228
   D143      -3.13604  -0.00022  -0.00181  -0.00129  -0.00310  -3.13915
   D144       3.13516  -0.00021  -0.00240  -0.00064  -0.00303   3.13213
   D145      -0.00909  -0.00015  -0.00190  -0.00058  -0.00247  -0.01156
   D146      -0.00113   0.00002   0.00038   0.00037   0.00075  -0.00038
   D147       3.13781   0.00008   0.00088   0.00042   0.00130   3.13911
   D148      -3.10442   0.00042   0.00415   0.00769   0.01186  -3.09256
   D149       0.01887   0.00009  -0.00054   0.00312   0.00259   0.02146
   D150       0.08560  -0.00048  -0.01062   0.00802  -0.00262   0.08298
   D151      -3.07429  -0.00082  -0.01531   0.00346  -0.01189  -3.08619
   D152      -0.00362   0.00017   0.00326   0.00187   0.00514   0.00153
   D153      -3.14009  -0.00019   0.00011  -0.00073  -0.00061  -3.14071
   D154       3.13283   0.00061   0.00925  -0.00010   0.00916  -3.14120
   D155      -0.00364   0.00025   0.00610  -0.00270   0.00340  -0.00024
   D156      -0.00140  -0.00011  -0.00098  -0.00010  -0.00108  -0.00247
   D157       3.13936  -0.00024  -0.00221  -0.00078  -0.00299   3.13637
   D158       3.13654   0.00018   0.00140   0.00102   0.00242   3.13895
   D159      -0.00589   0.00005   0.00016   0.00034   0.00050  -0.00539
   D160      -0.00013  -0.00008  -0.00092  -0.00028  -0.00120  -0.00133
   D161       3.13986   0.00005   0.00014   0.00028   0.00042   3.14029
   D162      -3.13906  -0.00014  -0.00142  -0.00034  -0.00175  -3.14081
   D163       0.00093  -0.00001  -0.00036   0.00023  -0.00013   0.00080
   D164       3.11082  -0.00009  -0.00226  -0.00592  -0.00818   3.10264
   D165      -0.01824  -0.00027  -0.00532  -0.00306  -0.00837  -0.02661
   D166      -0.01296   0.00023   0.00239  -0.00152   0.00085  -0.01211
   D167       3.14117   0.00005  -0.00066   0.00133   0.00066  -3.14135
   D168       0.00544  -0.00037  -0.00377  -0.00096  -0.00473   0.00071
   D169       3.13465  -0.00019  -0.00075  -0.00379  -0.00454   3.13010
   D170      -3.14125  -0.00001  -0.00063   0.00163   0.00100  -3.14025
   D171      -0.01204   0.00017   0.00239  -0.00120   0.00119  -0.01085
   D172       0.00012   0.00005   0.00044   0.00019   0.00063   0.00075
   D173      -3.14060  -0.00006  -0.00044  -0.00034  -0.00078  -3.14137
   D174      -3.14064   0.00019   0.00168   0.00086   0.00254  -3.13810
   D175       0.00183   0.00008   0.00080   0.00033   0.00113   0.00296
   D176       0.00064   0.00005   0.00050   0.00000   0.00051   0.00115
   D177       3.14135   0.00015   0.00138   0.00053   0.00191  -3.13992
   D178      -3.13935  -0.00009  -0.00056  -0.00056  -0.00112  -3.14047
   D179       0.00136   0.00002   0.00032  -0.00003   0.00029   0.00165
   D180       3.11513   0.00001  -0.00763   0.00059  -0.00704   3.10809
   D181      -0.03104   0.00008  -0.00865   0.00315  -0.00550  -0.03654
   D182      -0.00387   0.00008  -0.00078   0.00112   0.00035  -0.00352
   D183       3.13314   0.00015  -0.00180   0.00369   0.00189   3.13503
   D184       0.00881  -0.00008  -0.00161   0.00029  -0.00132   0.00749
   D185      -3.13703   0.00004  -0.00012   0.00167   0.00155  -3.13548
   D186      -3.12816  -0.00015  -0.00059  -0.00229  -0.00288  -3.13104
   D187       0.00919  -0.00004   0.00091  -0.00091  -0.00001   0.00918
   D188      -0.00575  -0.00004   0.00165  -0.00080   0.00085  -0.00490
   D189       3.13191  -0.00008   0.00211  -0.00090   0.00121   3.13312
   D190       3.14009  -0.00015   0.00016  -0.00218  -0.00202   3.13806
   D191      -0.00544  -0.00019   0.00062  -0.00228  -0.00166  -0.00710
   D192      -0.00265   0.00017   0.00072  -0.00004   0.00067  -0.00197
   D193       3.13937   0.00011   0.00103   0.00031   0.00134   3.14071
   D194      -3.14040   0.00021   0.00026   0.00006   0.00032  -3.14008
   D195       0.00162   0.00015   0.00057   0.00041   0.00099   0.00260
   D196      -0.00003   0.00020  -0.00850   0.00809  -0.00040  -0.00044
   D197       2.10299   0.00026  -0.00873   0.00840  -0.00033   2.10266
   D198      -2.09160  -0.00012  -0.01014   0.00878  -0.00136  -2.09297
   D199       3.13761   0.00016  -0.00803   0.00799  -0.00004   3.13757
   D200      -1.04255   0.00022  -0.00827   0.00830   0.00004  -1.04251
   D201       1.04604  -0.00016  -0.00968   0.00868  -0.00100   1.04504
         Item               Value     Threshold  Converged?
 Maximum Force            0.003004     0.000450     NO 
 RMS     Force            0.000485     0.000300     NO 
 Maximum Displacement     0.435951     0.001800     NO 
 RMS     Displacement     0.082225     0.001200     NO 
 Predicted change in Energy=-3.076283D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.716577   -3.227594   -0.600487
      2          9           0       -5.004161    3.008235   -1.831527
      3          9           0       -6.688765    2.117152   -0.792544
      4          9           0       -5.033128    2.950719    0.336205
      5          8           0        4.535858    0.647270    0.298895
      6          8           0        1.530594   -1.448835   -1.738881
      7          8           0        4.880620   -1.016377    1.635061
      8          8           0       -3.744043   -4.164881   -0.801644
      9          8           0       -1.685608   -3.219676   -1.557463
     10          7           0       -2.192396   -3.327614    0.915294
     11          7           0       -4.293858   -1.285389    0.318508
     12          6           0        3.640839    1.386843   -0.552748
     13          6           0        3.018564    0.500542   -1.633526
     14          6           0        2.559594    1.994151    0.356747
     15          6           0        4.503838    2.486314   -1.185858
     16          6           0        2.547716   -0.803857   -1.085970
     17          6           0        3.113312   -1.365296    0.012753
     18          6           0        1.818457    3.162086   -0.263554
     19          6           0        2.751140   -2.688513    0.611760
     20          6           0        5.797750    1.979915   -1.785054
     21          6           0        4.182718   -0.623814    0.696690
     22          6           0        2.767726   -3.824260   -0.407753
     23          6           0        1.443614   -2.597730    1.344911
     24          6           0        0.730603    3.645201    0.632086
     25          6           0        6.630362    3.119714   -2.313771
     26          6           0        4.174325   -4.213314   -0.785916
     27          6           0        0.240331   -2.967699    0.743352
     28          6           0        1.453774   -2.141244    2.669813
     29          6           0       -0.606936    3.333001    0.365654
     30          6           0        1.041136    4.430397    1.749268
     31          6           0       -0.966200   -2.906275    1.472483
     32          6           0        0.265620   -2.065600    3.388913
     33          6           0       -0.940554   -2.441653    2.806034
     34          6           0       -1.619283    3.801235    1.202283
     35          6           0        0.028544    4.895560    2.585481
     36          6           0       -1.303338    4.582468    2.313192
     37          6           0       -3.431430   -1.631508   -0.668701
     38          6           0       -3.129916   -0.776063   -1.739713
     39          6           0       -3.740311    0.482002   -1.802321
     40          6           0       -4.621669    0.839551   -0.786701
     41          6           0       -4.870154   -0.078006    0.259959
     42          6           0       -5.318219    2.191790   -0.773797
     43          1           0        3.777932    0.287944   -2.435943
     44          1           0        2.167246    1.057155   -2.108644
     45          1           0        3.058510    2.338387    1.302208
     46          1           0        1.833305    1.186780    0.637327
     47          1           0        3.888957    2.995373   -1.973682
     48          1           0        4.744263    3.240108   -0.390678
     49          1           0        1.391942    2.866241   -1.258783
     50          1           0        2.538271    4.006357   -0.448754
     51          1           0        3.546827   -2.938410    1.383141
     52          1           0        6.374515    1.418734   -1.001536
     53          1           0        5.583473    1.258345   -2.617070
     54          1           0        2.246605   -4.711570    0.040614
     55          1           0        2.195394   -3.529125   -1.326259
     56          1           0        6.073970    3.688712   -3.097691
     57          1           0        7.574932    2.729526   -2.764294
     58          1           0        6.898939    3.827152   -1.492001
     59          1           0        1.316516   -0.950809   -2.542667
     60          1           0        4.728040   -3.339624   -1.207529
     61          1           0        4.154087   -5.023873   -1.554032
     62          1           0        4.738475   -4.584462    0.104282
     63          1           0        0.244040   -3.277123   -0.317106
     64          1           0        2.405975   -1.842477    3.136623
     65          1           0       -0.860123    2.715123   -0.507990
     66          1           0        2.091400    4.677192    1.965178
     67          1           0        0.275293   -1.706058    4.429111
     68          1           0       -1.867320   -2.384072    3.396917
     69          1           0       -2.670989    3.556621    0.985169
     70          1           0        0.280946    5.510722    3.461641
     71          1           0       -2.102600    4.950982    2.972373
     72          1           0       -2.825915   -3.648107    1.619197
     73          1           0       -2.416919   -1.097378   -2.517766
     74          1           0       -3.527670    1.172781   -2.633911
     75          1           0       -5.565903    0.180804    1.080814
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0875838      0.0567227      0.0415024
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2825.7245031807 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.436057972130     A.U. after   14 cycles
             Convg  =    0.7757D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000811099    0.001705892   -0.000756417
      2        9          -0.000062822   -0.000417636   -0.000523533
      3        9           0.000244112   -0.000225248    0.000133345
      4        9          -0.000160447   -0.000281747    0.000197468
      5        8          -0.000840277    0.001083439    0.000301887
      6        8          -0.000004571    0.000123173   -0.000267489
      7        8          -0.000675404    0.000228851   -0.000609172
      8        8          -0.001843399   -0.001450709    0.000679087
      9        8           0.000189867   -0.000273758    0.000791667
     10        7          -0.000492017    0.001749314   -0.000177057
     11        7          -0.000368701    0.000093503    0.000276939
     12        6           0.000792581   -0.000994744    0.000183774
     13        6           0.000010423   -0.000124018    0.000123956
     14        6          -0.000148058   -0.000068166   -0.000872320
     15        6           0.000211514    0.000044516   -0.000229668
     16        6           0.000038713    0.000448090    0.000342603
     17        6           0.000000479   -0.000243228   -0.000648366
     18        6          -0.000373817    0.000242614    0.000001330
     19        6          -0.000331997    0.000825055   -0.000117642
     20        6          -0.000113609    0.000337230   -0.000245425
     21        6           0.001206437   -0.000640355    0.000599883
     22        6          -0.000530235   -0.000102049    0.000103482
     23        6          -0.000855164   -0.000879660    0.001110838
     24        6           0.000295936    0.000089710    0.000229379
     25        6          -0.000274717   -0.000195631   -0.000174559
     26        6          -0.000327227    0.000062189   -0.000170997
     27        6           0.000977948   -0.000909099   -0.000818613
     28        6          -0.000285679    0.000640514   -0.000369808
     29        6          -0.000238021    0.000176726   -0.000140249
     30        6          -0.000183993    0.000167718   -0.000030410
     31        6           0.000647921   -0.001259287    0.000264157
     32        6           0.000610824   -0.000310400   -0.000169814
     33        6          -0.000005848    0.000737787    0.000268696
     34        6           0.000215309   -0.000074505   -0.000079520
     35        6          -0.000025960   -0.000043920    0.000126500
     36        6           0.000024583   -0.000008005    0.000008476
     37        6           0.000637984   -0.000739555    0.000234774
     38        6          -0.000187555    0.000422894   -0.000198257
     39        6          -0.000530831   -0.000101784   -0.000501496
     40        6           0.000490460    0.000056647    0.000475095
     41        6           0.000218033    0.000431231   -0.000066810
     42        6          -0.000230184   -0.000013407    0.000114315
     43        1           0.000042765   -0.000142814    0.000178821
     44        1          -0.000088259   -0.000088881    0.000080234
     45        1          -0.000114948   -0.000063452    0.000344676
     46        1           0.000043111    0.000092883   -0.000150881
     47        1          -0.000084445    0.000148503   -0.000110223
     48        1          -0.000259146   -0.000214751    0.000358767
     49        1           0.000139182    0.000249629    0.000172455
     50        1           0.000354645   -0.000101979   -0.000143024
     51        1          -0.000036742   -0.000471712    0.000122189
     52        1          -0.000017015   -0.000069938    0.000045187
     53        1          -0.000064406   -0.000195527    0.000067353
     54        1           0.000237835    0.000003426    0.000042256
     55        1          -0.000038009    0.000230969   -0.000040588
     56        1           0.000007047    0.000098274    0.000077256
     57        1           0.000058561   -0.000030042    0.000019361
     58        1           0.000062489    0.000064078   -0.000025166
     59        1           0.000000950    0.000039179    0.000082404
     60        1           0.000238756   -0.000036334    0.000027538
     61        1           0.000039223   -0.000031993    0.000035203
     62        1           0.000182599   -0.000055150   -0.000062322
     63        1           0.000175460    0.000682175   -0.000204250
     64        1           0.000104646    0.000165584    0.000096795
     65        1           0.000016025   -0.000129731   -0.000088076
     66        1          -0.000067825   -0.000046531    0.000049102
     67        1          -0.000025294   -0.000057462    0.000059971
     68        1           0.000040950   -0.000101201   -0.000080251
     69        1          -0.000013064    0.000078079   -0.000089022
     70        1          -0.000043132   -0.000054816    0.000044585
     71        1           0.000024434   -0.000082857    0.000043231
     72        1           0.000422188   -0.000369138    0.000027487
     73        1          -0.000012387    0.000017821   -0.000228817
     74        1           0.000006170    0.000002262   -0.000153152
     75        1           0.000133941    0.000161263    0.000000874
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001843399 RMS     0.000420968

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002319568 RMS     0.000256889
 Search for a local minimum.
 Step number  17 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   11   12   14   15   16
                                                     17
 DE= -2.90D-04 DEPred=-3.08D-04 R= 9.43D-01
 SS=  1.41D+00  RLast= 1.80D-01 DXNew= 3.0204D-01 5.3878D-01
 Trust test= 9.43D-01 RLast= 1.80D-01 DXMaxT set to 3.02D-01
     Eigenvalues ---    0.00030   0.00156   0.00275   0.00315   0.00352
     Eigenvalues ---    0.00398   0.00466   0.00496   0.00504   0.00559
     Eigenvalues ---    0.00674   0.00859   0.00936   0.01126   0.01238
     Eigenvalues ---    0.01335   0.01396   0.01507   0.01557   0.01572
     Eigenvalues ---    0.01676   0.01725   0.01778   0.01877   0.01977
     Eigenvalues ---    0.02004   0.02093   0.02149   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02159   0.02162   0.02165   0.02177   0.02218
     Eigenvalues ---    0.02235   0.02243   0.02276   0.02295   0.02311
     Eigenvalues ---    0.02710   0.03513   0.03537   0.03684   0.03788
     Eigenvalues ---    0.03912   0.04068   0.04340   0.04780   0.04875
     Eigenvalues ---    0.04880   0.04963   0.05058   0.05272   0.05389
     Eigenvalues ---    0.05536   0.05611   0.05653   0.05684   0.05709
     Eigenvalues ---    0.05722   0.05935   0.06258   0.06604   0.08105
     Eigenvalues ---    0.08274   0.08463   0.08516   0.08818   0.09255
     Eigenvalues ---    0.09429   0.09821   0.10079   0.10289   0.10441
     Eigenvalues ---    0.11042   0.12002   0.12093   0.12303   0.12357
     Eigenvalues ---    0.12654   0.13132   0.15409   0.15511   0.15879
     Eigenvalues ---    0.15947   0.15992   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16011   0.16033
     Eigenvalues ---    0.16037   0.16104   0.16112   0.17260   0.18211
     Eigenvalues ---    0.19625   0.19872   0.21005   0.21783   0.21901
     Eigenvalues ---    0.21996   0.22000   0.22016   0.22087   0.22280
     Eigenvalues ---    0.22460   0.22565   0.22918   0.23318   0.23462
     Eigenvalues ---    0.23519   0.23590   0.23954   0.24537   0.24603
     Eigenvalues ---    0.24888   0.24990   0.24991   0.25000   0.25082
     Eigenvalues ---    0.25116   0.25385   0.25814   0.27106   0.28126
     Eigenvalues ---    0.28261   0.28836   0.29303   0.29635   0.29989
     Eigenvalues ---    0.30148   0.30244   0.30481   0.31028   0.31672
     Eigenvalues ---    0.32107   0.32877   0.33154   0.33408   0.33762
     Eigenvalues ---    0.33855   0.33921   0.33981   0.34015   0.34073
     Eigenvalues ---    0.34129   0.34145   0.34173   0.34256   0.34266
     Eigenvalues ---    0.34270   0.34283   0.34289   0.34321   0.34352
     Eigenvalues ---    0.34519   0.34739   0.34890   0.35142   0.35172
     Eigenvalues ---    0.35185   0.35207   0.35253   0.35262   0.35272
     Eigenvalues ---    0.35282   0.35409   0.35583   0.35750   0.36053
     Eigenvalues ---    0.37132   0.37811   0.39519   0.42103   0.42270
     Eigenvalues ---    0.42369   0.42623   0.43498   0.43730   0.44529
     Eigenvalues ---    0.45644   0.45977   0.46456   0.46482   0.46515
     Eigenvalues ---    0.46561   0.46634   0.47210   0.47421   0.47900
     Eigenvalues ---    0.49148   0.50296   0.51457   0.51511   0.51713
     Eigenvalues ---    0.52936   0.53426   0.53930   0.56745   0.63200
     Eigenvalues ---    0.76283   0.83382   0.95600   0.970301000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-6.93947926D-05.
 DIIS coeffs:      1.73722     -0.55132     -0.18797     -0.04100      0.04307
 Maximum step size (   0.302) exceeded in Quadratic search.
    -- Step size scaled by   0.258
 Iteration  1 RMS(Cart)=  0.09333509 RMS(Int)=  0.00104378
 Iteration  2 RMS(Cart)=  0.00343588 RMS(Int)=  0.00000379
 Iteration  3 RMS(Cart)=  0.00000558 RMS(Int)=  0.00000368
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000368
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.65549  -0.00232  -0.00006   0.00085   0.00079   2.65628
    R2        2.65825  -0.00074  -0.00003   0.00163   0.00160   2.65985
    R3        3.03674  -0.00059  -0.00007  -0.00146  -0.00153   3.03521
    R4        3.30737   0.00063   0.00029  -0.00061  -0.00033   3.30705
    R5        2.59382   0.00062   0.00004  -0.00003   0.00002   2.59384
    R6        2.59403   0.00029  -0.00001  -0.00047  -0.00047   2.59356
    R7        2.59750   0.00036   0.00001  -0.00002   0.00000   2.59750
    R8        2.72102   0.00078  -0.00001  -0.00068  -0.00069   2.72033
    R9        2.60385   0.00001  -0.00012   0.00069   0.00058   2.60443
   R10        2.58887   0.00012  -0.00003  -0.00068  -0.00071   2.58817
   R11        1.83209  -0.00009  -0.00002  -0.00002  -0.00004   1.83205
   R12        2.33112  -0.00011   0.00000  -0.00034  -0.00034   2.33079
   R13        2.66682  -0.00079  -0.00008   0.00046   0.00038   2.66720
   R14        1.88929   0.00031   0.00011   0.00057   0.00068   1.88997
   R15        2.56207  -0.00025  -0.00012   0.00017   0.00005   2.56212
   R16        2.53062  -0.00012  -0.00006   0.00009   0.00003   2.53065
   R17        2.89124  -0.00028  -0.00006  -0.00007  -0.00013   2.89111
   R18        2.90619  -0.00064  -0.00022  -0.00179  -0.00201   2.90417
   R19        2.89962   0.00047  -0.00017  -0.00296  -0.00313   2.89650
   R20        2.81751   0.00022   0.00002  -0.00070  -0.00068   2.81684
   R21        2.12601  -0.00021  -0.00008  -0.00120  -0.00128   2.12473
   R22        2.12146  -0.00003   0.00000  -0.00057  -0.00057   2.12089
   R23        2.86475  -0.00042  -0.00018  -0.00165  -0.00182   2.86292
   R24        2.12232   0.00036   0.00000  -0.00112  -0.00112   2.12120
   R25        2.11959   0.00003  -0.00005  -0.00013  -0.00018   2.11941
   R26        2.85948   0.00032  -0.00001  -0.00042  -0.00044   2.85904
   R27        2.11943  -0.00003  -0.00007  -0.00092  -0.00099   2.11844
   R28        2.11980   0.00048   0.00008  -0.00055  -0.00047   2.11933
   R29        2.56496  -0.00036  -0.00015  -0.00022  -0.00037   2.56458
   R30        2.82884   0.00017   0.00003   0.00004   0.00007   2.82891
   R31        2.77809   0.00002  -0.00009  -0.00217  -0.00226   2.77583
   R32        2.81499   0.00000  -0.00002   0.00002   0.00000   2.81499
   R33        2.12115  -0.00004  -0.00005  -0.00073  -0.00078   2.12037
   R34        2.12561  -0.00023  -0.00006  -0.00054  -0.00060   2.12500
   R35        2.88430   0.00004  -0.00001   0.00168   0.00167   2.88597
   R36        2.83797   0.00095   0.00039   0.00173   0.00212   2.84009
   R37        2.14681  -0.00007  -0.00005  -0.00234  -0.00239   2.14442
   R38        2.84837   0.00019   0.00006   0.00010   0.00016   2.84852
   R39        2.12246   0.00000  -0.00003  -0.00038  -0.00041   2.12205
   R40        2.12023  -0.00019  -0.00007  -0.00052  -0.00058   2.11964
   R41        2.84897  -0.00011  -0.00005  -0.00007  -0.00012   2.84885
   R42        2.12114   0.00019   0.00000  -0.00115  -0.00115   2.11999
   R43        2.11980  -0.00006  -0.00005  -0.00071  -0.00076   2.11904
   R44        2.63658   0.00133   0.00030   0.00107   0.00137   2.63796
   R45        2.64821  -0.00031  -0.00014  -0.00090  -0.00104   2.64717
   R46        2.64391  -0.00012  -0.00006  -0.00057  -0.00063   2.64328
   R47        2.64633   0.00012   0.00003   0.00024   0.00027   2.64660
   R48        2.11097  -0.00011  -0.00005  -0.00032  -0.00036   2.11061
   R49        2.11061  -0.00007  -0.00003  -0.00036  -0.00040   2.11021
   R50        2.11101  -0.00008  -0.00004  -0.00032  -0.00036   2.11065
   R51        2.11083  -0.00017  -0.00006  -0.00042  -0.00048   2.11034
   R52        2.11060  -0.00003  -0.00002  -0.00018  -0.00020   2.11040
   R53        2.11148  -0.00014  -0.00006  -0.00032  -0.00038   2.11110
   R54        2.66654   0.00026  -0.00006  -0.00293  -0.00299   2.66354
   R55        2.08755   0.00044   0.00007   0.00001   0.00008   2.08764
   R56        2.62838   0.00057   0.00017   0.00089   0.00106   2.62944
   R57        2.08201  -0.00005   0.00002  -0.00070  -0.00068   2.08133
   R58        2.63482   0.00005   0.00002  -0.00003  -0.00001   2.63481
   R59        2.07795   0.00001  -0.00003  -0.00024  -0.00027   2.07768
   R60        2.63274   0.00020   0.00002  -0.00037  -0.00036   2.63239
   R61        2.07920   0.00007   0.00001  -0.00008  -0.00007   2.07913
   R62        2.66906  -0.00033  -0.00009   0.00020   0.00011   2.66917
   R63        2.62938  -0.00023  -0.00006  -0.00039  -0.00045   2.62893
   R64        2.07988   0.00008   0.00000  -0.00022  -0.00021   2.07967
   R65        2.07986   0.00003  -0.00002  -0.00041  -0.00043   2.07943
   R66        2.63497   0.00021   0.00003  -0.00012  -0.00010   2.63488
   R67        2.08133   0.00000   0.00002   0.00014   0.00015   2.08148
   R68        2.63620   0.00022   0.00004   0.00020   0.00024   2.63644
   R69        2.07852   0.00008   0.00001  -0.00015  -0.00014   2.07837
   R70        2.07796   0.00009   0.00002  -0.00017  -0.00015   2.07781
   R71        2.65220   0.00054   0.00002  -0.00073  -0.00072   2.65148
   R72        2.64510   0.00056  -0.00001  -0.00024  -0.00025   2.64484
   R73        2.08468   0.00017  -0.00002  -0.00056  -0.00058   2.08410
   R74        2.62945   0.00090   0.00003  -0.00035  -0.00031   2.62913
   R75        2.08208   0.00012   0.00001  -0.00012  -0.00011   2.08196
   R76        2.67191   0.00044  -0.00003  -0.00070  -0.00072   2.67119
   R77        2.87456   0.00091   0.00001  -0.00070  -0.00070   2.87386
   R78        2.09142  -0.00001  -0.00003  -0.00031  -0.00033   2.09108
    A1        2.02890   0.00053   0.00018  -0.00296  -0.00277   2.02613
    A2        1.90923  -0.00031  -0.00012   0.00131   0.00119   1.91043
    A3        1.87974  -0.00034  -0.00074   0.00228   0.00153   1.88127
    A4        1.98557  -0.00009   0.00025   0.00197   0.00222   1.98779
    A5        1.84180   0.00005   0.00005  -0.00123  -0.00118   1.84063
    A6        1.79954   0.00010   0.00033  -0.00124  -0.00091   1.79863
    A7        2.07745  -0.00038   0.00007  -0.00151  -0.00145   2.07600
    A8        1.89359   0.00000   0.00005   0.00126   0.00131   1.89491
    A9        2.26174  -0.00065   0.00039   0.00493   0.00529   2.26703
   A10        2.06845   0.00003  -0.00047  -0.00074  -0.00124   2.06721
   A11        1.94799   0.00057  -0.00008  -0.00271  -0.00282   1.94516
   A12        2.06245   0.00007  -0.00006   0.00018   0.00012   2.06256
   A13        1.95312  -0.00009   0.00021   0.00057   0.00077   1.95390
   A14        1.86509   0.00037   0.00025   0.00001   0.00026   1.86535
   A15        1.83639  -0.00015  -0.00020   0.00071   0.00051   1.83690
   A16        1.93967  -0.00054  -0.00014  -0.00189  -0.00203   1.93764
   A17        1.93090   0.00023   0.00008   0.00133   0.00141   1.93231
   A18        1.93529   0.00021  -0.00020  -0.00063  -0.00083   1.93446
   A19        1.95608   0.00019   0.00034  -0.00293  -0.00260   1.95348
   A20        1.91641  -0.00014  -0.00008   0.00130   0.00122   1.91763
   A21        1.89670  -0.00014  -0.00001   0.00048   0.00048   1.89718
   A22        1.88575   0.00002  -0.00018   0.00105   0.00088   1.88662
   A23        1.92807   0.00000  -0.00002   0.00008   0.00007   1.92813
   A24        1.87935   0.00006  -0.00007   0.00014   0.00007   1.87942
   A25        1.98885  -0.00008  -0.00020  -0.00070  -0.00091   1.98794
   A26        1.88238   0.00014  -0.00003  -0.00074  -0.00077   1.88162
   A27        1.89541  -0.00013   0.00009  -0.00010   0.00000   1.89540
   A28        1.90234   0.00014  -0.00008   0.00053   0.00045   1.90279
   A29        1.91809  -0.00007   0.00015   0.00050   0.00065   1.91874
   A30        1.87308   0.00001   0.00009   0.00056   0.00064   1.87372
   A31        1.98725   0.00044   0.00011  -0.00080  -0.00069   1.98656
   A32        1.88253  -0.00006  -0.00006   0.00036   0.00030   1.88283
   A33        1.88553  -0.00013  -0.00017  -0.00115  -0.00132   1.88421
   A34        1.92042  -0.00025  -0.00001   0.00133   0.00132   1.92174
   A35        1.89897  -0.00014   0.00000   0.00009   0.00009   1.89906
   A36        1.88646   0.00013   0.00014   0.00016   0.00030   1.88675
   A37        2.06159   0.00000  -0.00005   0.00220   0.00215   2.06373
   A38        2.09489   0.00007  -0.00007  -0.00235  -0.00243   2.09246
   A39        2.12653  -0.00007   0.00011   0.00015   0.00026   2.12679
   A40        2.20028  -0.00015   0.00021  -0.00578  -0.00557   2.19471
   A41        2.06132   0.00001  -0.00001   0.00240   0.00239   2.06372
   A42        2.02158   0.00014  -0.00020   0.00337   0.00317   2.02475
   A43        1.94000   0.00011   0.00006  -0.00145  -0.00139   1.93861
   A44        1.92358  -0.00022   0.00002  -0.00072  -0.00070   1.92287
   A45        1.91005   0.00021  -0.00003   0.00105   0.00101   1.91106
   A46        1.91887  -0.00004   0.00024   0.00261   0.00285   1.92172
   A47        1.89959  -0.00009  -0.00025  -0.00158  -0.00183   1.89776
   A48        1.87026   0.00004  -0.00005   0.00015   0.00010   1.87036
   A49        1.96908  -0.00029   0.00029  -0.00274  -0.00246   1.96662
   A50        1.93110   0.00000   0.00034  -0.00009   0.00022   1.93132
   A51        1.87202   0.00008  -0.00028   0.00152   0.00124   1.87326
   A52        1.96117   0.00027  -0.00027  -0.00420  -0.00448   1.95669
   A53        1.85694   0.00012  -0.00023   0.00047   0.00025   1.85719
   A54        1.86671  -0.00018   0.00012   0.00590   0.00602   1.87273
   A55        1.93712   0.00005  -0.00004  -0.00026  -0.00030   1.93682
   A56        1.90719  -0.00004  -0.00001  -0.00008  -0.00009   1.90710
   A57        1.92364  -0.00002   0.00003   0.00112   0.00115   1.92479
   A58        1.91651  -0.00001  -0.00001  -0.00012  -0.00014   1.91637
   A59        1.90890  -0.00005  -0.00010  -0.00023  -0.00033   1.90857
   A60        1.86926   0.00006   0.00013  -0.00043  -0.00030   1.86897
   A61        1.94784  -0.00062  -0.00016   0.00271   0.00254   1.95038
   A62        2.11461   0.00029   0.00016  -0.00278  -0.00262   2.11198
   A63        2.22049   0.00032   0.00000   0.00005   0.00005   2.22053
   A64        1.94950   0.00011  -0.00007  -0.00092  -0.00099   1.94851
   A65        1.89269  -0.00011  -0.00013   0.00153   0.00140   1.89409
   A66        1.92369   0.00015   0.00036  -0.00080  -0.00044   1.92325
   A67        1.90642   0.00010   0.00027   0.00059   0.00086   1.90728
   A68        1.91616  -0.00022  -0.00023  -0.00024  -0.00047   1.91569
   A69        1.87359  -0.00003  -0.00020  -0.00009  -0.00029   1.87329
   A70        2.12276   0.00023  -0.00021  -0.00457  -0.00478   2.11797
   A71        2.06567   0.00006   0.00019   0.00439   0.00457   2.07024
   A72        2.09469  -0.00029   0.00002   0.00015   0.00017   2.09487
   A73        2.10748  -0.00037   0.00007   0.00107   0.00113   2.10861
   A74        2.09389   0.00021  -0.00009  -0.00107  -0.00117   2.09273
   A75        2.08178   0.00016   0.00003   0.00001   0.00003   2.08181
   A76        1.93500  -0.00006  -0.00003   0.00021   0.00018   1.93518
   A77        1.92248  -0.00001   0.00000   0.00020   0.00019   1.92267
   A78        1.93227  -0.00005  -0.00001   0.00009   0.00008   1.93235
   A79        1.89242   0.00002   0.00001  -0.00011  -0.00010   1.89232
   A80        1.88958   0.00006   0.00003  -0.00028  -0.00025   1.88933
   A81        1.89088   0.00003   0.00001  -0.00013  -0.00012   1.89075
   A82        1.93407  -0.00020  -0.00009   0.00054   0.00044   1.93451
   A83        1.92078  -0.00002   0.00002   0.00018   0.00019   1.92098
   A84        1.93580  -0.00012  -0.00006   0.00032   0.00026   1.93606
   A85        1.89341   0.00010   0.00005  -0.00004   0.00001   1.89342
   A86        1.88625   0.00019   0.00010  -0.00070  -0.00061   1.88564
   A87        1.89231   0.00006  -0.00001  -0.00032  -0.00033   1.89198
   A88        2.09797  -0.00016   0.00001   0.00044   0.00044   2.09841
   A89        2.07747   0.00010  -0.00023  -0.00219  -0.00243   2.07504
   A90        2.10726   0.00007   0.00029   0.00174   0.00202   2.10928
   A91        2.09477   0.00006  -0.00013  -0.00074  -0.00087   2.09389
   A92        2.08883   0.00002   0.00007   0.00203   0.00210   2.09094
   A93        2.09959  -0.00007   0.00006  -0.00129  -0.00123   2.09836
   A94        2.10008   0.00004   0.00000  -0.00002  -0.00002   2.10007
   A95        2.09071   0.00003   0.00003   0.00021   0.00024   2.09095
   A96        2.09239  -0.00007  -0.00003  -0.00019  -0.00022   2.09216
   A97        2.10003  -0.00013  -0.00001   0.00013   0.00012   2.10015
   A98        2.08747   0.00013   0.00000  -0.00065  -0.00065   2.08682
   A99        2.09568   0.00000   0.00001   0.00052   0.00053   2.09621
   A100       2.12460  -0.00042   0.00011   0.00130   0.00140   2.12601
   A101       2.07919   0.00019  -0.00010  -0.00128  -0.00139   2.07780
   A102       2.07907   0.00023  -0.00003  -0.00012  -0.00015   2.07891
   A103       2.10510   0.00021   0.00010  -0.00001   0.00008   2.10518
   A104       2.09311  -0.00011  -0.00004   0.00041   0.00037   2.09348
   A105       2.08498  -0.00009  -0.00006  -0.00040  -0.00046   2.08451
   A106       2.09459  -0.00004   0.00003   0.00021   0.00024   2.09483
   A107       2.10460  -0.00005  -0.00006   0.00005  -0.00001   2.10459
   A108       2.08392   0.00009   0.00003  -0.00029  -0.00027   2.08366
   A109       2.09635  -0.00007  -0.00001   0.00009   0.00008   2.09643
   A110       2.09491  -0.00009   0.00000   0.00058   0.00058   2.09549
   A111       2.09192   0.00016   0.00001  -0.00066  -0.00065   2.09127
   A112       2.09651  -0.00002  -0.00002  -0.00016  -0.00018   2.09633
   A113       2.09217   0.00000   0.00001   0.00020   0.00021   2.09238
   A114       2.09451   0.00002   0.00001  -0.00004  -0.00003   2.09447
   A115       2.09161   0.00002   0.00001  -0.00003  -0.00003   2.09158
   A116       2.09517   0.00002   0.00000  -0.00002  -0.00002   2.09515
   A117       2.09640  -0.00003   0.00000   0.00005   0.00005   2.09646
   A118       2.05358  -0.00035   0.00002   0.00050   0.00052   2.05410
   A119       2.09191   0.00017  -0.00010  -0.00012  -0.00022   2.09168
   A120       2.13733   0.00019   0.00006  -0.00041  -0.00036   2.13697
   A121       2.08091  -0.00012  -0.00001   0.00012   0.00012   2.08103
   A122       2.09386   0.00018   0.00005  -0.00016  -0.00011   2.09374
   A123       2.10841  -0.00006  -0.00005   0.00005   0.00000   2.10841
   A124       2.06522  -0.00013  -0.00005   0.00035   0.00031   2.06553
   A125       2.10960   0.00001   0.00002  -0.00039  -0.00037   2.10923
   A126       2.10836   0.00012   0.00002   0.00004   0.00006   2.10842
   A127       2.07702  -0.00022  -0.00002  -0.00031  -0.00033   2.07669
   A128       2.12312   0.00002  -0.00008  -0.00014  -0.00021   2.12291
   A129       2.08304   0.00020   0.00010   0.00045   0.00054   2.08358
   A130       2.14341   0.00022   0.00007   0.00005   0.00012   2.14353
   A131       2.03639  -0.00027  -0.00013   0.00043   0.00030   2.03669
   A132       2.10339   0.00006   0.00006  -0.00048  -0.00043   2.10296
   A133       1.82375  -0.00022   0.00001   0.00033   0.00034   1.82409
   A134       1.81978  -0.00017   0.00003  -0.00022  -0.00019   1.81960
   A135       2.00145   0.00031   0.00004  -0.00052  -0.00048   2.00097
   A136       1.82155  -0.00019  -0.00007   0.00043   0.00036   1.82191
   A137       1.99187   0.00011  -0.00001   0.00017   0.00016   1.99203
   A138       1.98526   0.00008   0.00000  -0.00012  -0.00012   1.98514
    D1        2.77794   0.00075  -0.00272  -0.02947  -0.03219   2.74575
    D2       -0.48091   0.00023  -0.00467  -0.01246  -0.01713  -0.49804
    D3        0.47661   0.00036  -0.00309  -0.02824  -0.03133   0.44528
    D4       -2.78224  -0.00015  -0.00504  -0.01123  -0.01627  -2.79851
    D5       -1.50881   0.00028  -0.00345  -0.02695  -0.03040  -1.53921
    D6        1.51552  -0.00023  -0.00540  -0.00994  -0.01534   1.50018
    D7        1.16672  -0.00010   0.00302   0.00166   0.00468   1.17139
    D8       -1.94632  -0.00016   0.00388   0.00325   0.00712  -1.93920
    D9       -2.93857   0.00038   0.00285  -0.00130   0.00155  -2.93701
   D10        0.23158   0.00031   0.00371   0.00029   0.00400   0.23558
   D11       -0.85095   0.00034   0.00330  -0.00017   0.00313  -0.84782
   D12        2.31920   0.00028   0.00416   0.00142   0.00558   2.32478
   D13       -0.70903  -0.00001   0.00062  -0.00875  -0.00814  -0.71717
   D14        1.41796  -0.00048   0.00073  -0.01074  -0.01001   1.40796
   D15       -2.80686  -0.00015   0.00053  -0.01111  -0.01058  -2.81745
   D16       -2.88518  -0.00048  -0.00001   0.00434   0.00432  -2.88085
   D17        0.27883   0.00006   0.00072   0.00504   0.00575   0.28458
   D18        0.08094  -0.00003   0.00058   0.01258   0.01316   0.09410
   D19       -3.04049   0.00002   0.00147   0.01265   0.01412  -3.02637
   D20       -0.60009  -0.00025   0.00058  -0.00327  -0.00270  -0.60279
   D21        2.56907  -0.00028   0.00191   0.00087   0.00278   2.57185
   D22        2.65230   0.00027   0.00244  -0.01941  -0.01697   2.63533
   D23       -0.46172   0.00024   0.00378  -0.01527  -0.01149  -0.47321
   D24       -3.11552  -0.00007   0.00083  -0.00393  -0.00310  -3.11862
   D25       -0.00328   0.00000  -0.00005  -0.00556  -0.00561  -0.00889
   D26        0.00606  -0.00009  -0.00010   0.00325   0.00315   0.00921
   D27       -3.13658  -0.00004  -0.00019   0.00196   0.00177  -3.13481
   D28        0.78124   0.00007  -0.00133   0.00407   0.00273   0.78397
   D29       -1.31467   0.00002  -0.00127   0.00377   0.00250  -1.31217
   D30        2.91703   0.00010  -0.00114   0.00259   0.00144   2.91847
   D31       -1.30237   0.00003  -0.00170   0.00496   0.00326  -1.29910
   D32        2.88492  -0.00002  -0.00164   0.00467   0.00303   2.88794
   D33        0.83343   0.00006  -0.00150   0.00348   0.00197   0.83540
   D34        2.82294  -0.00002  -0.00140   0.00616   0.00477   2.82771
   D35        0.72704  -0.00007  -0.00134   0.00587   0.00453   0.73157
   D36       -1.32445   0.00001  -0.00120   0.00468   0.00347  -1.32098
   D37        2.79929   0.00034  -0.00368  -0.00239  -0.00607   2.79322
   D38        0.68482   0.00011  -0.00343  -0.00208  -0.00550   0.67932
   D39       -1.33976   0.00010  -0.00356  -0.00229  -0.00585  -1.34561
   D40       -1.34845   0.00015  -0.00334  -0.00282  -0.00617  -1.35462
   D41        2.82027  -0.00008  -0.00309  -0.00252  -0.00561   2.81466
   D42        0.79568  -0.00009  -0.00322  -0.00273  -0.00595   0.78973
   D43        0.80691   0.00021  -0.00349  -0.00291  -0.00640   0.80051
   D44       -1.30755  -0.00002  -0.00323  -0.00261  -0.00584  -1.31339
   D45        2.95105  -0.00003  -0.00336  -0.00282  -0.00618   2.94487
   D46        0.86057  -0.00015   0.00122   0.00370   0.00492   0.86548
   D47        2.99712  -0.00022   0.00124   0.00514   0.00637   3.00349
   D48       -1.25083  -0.00016   0.00128   0.00491   0.00618  -1.24464
   D49       -1.25188  -0.00009   0.00104   0.00187   0.00291  -1.24897
   D50        0.88467  -0.00015   0.00106   0.00331   0.00436   0.88904
   D51        2.91991  -0.00010   0.00110   0.00308   0.00418   2.92409
   D52        2.87091   0.00029   0.00131   0.00380   0.00510   2.87601
   D53       -1.27572   0.00023   0.00132   0.00523   0.00656  -1.26916
   D54        0.75951   0.00028   0.00137   0.00501   0.00637   0.76588
   D55        2.68678   0.00006   0.00174   0.00350   0.00523   2.69201
   D56       -0.47536   0.00001   0.00082   0.00340   0.00422  -0.47114
   D57       -1.48272   0.00002   0.00173   0.00399   0.00572  -1.47701
   D58        1.63832  -0.00003   0.00081   0.00389   0.00470   1.64302
   D59        0.56893   0.00010   0.00153   0.00482   0.00635   0.57528
   D60       -2.59321   0.00006   0.00061   0.00472   0.00534  -2.58787
   D61        3.07811  -0.00027  -0.00106   0.01502   0.01397   3.09208
   D62        0.94612  -0.00014  -0.00142   0.01320   0.01178   0.95790
   D63       -1.10639  -0.00018  -0.00135   0.01281   0.01146  -1.09492
   D64       -1.10176  -0.00005  -0.00129   0.01400   0.01271  -1.08905
   D65        3.04944   0.00009  -0.00165   0.01217   0.01052   3.05996
   D66        0.99693   0.00005  -0.00158   0.01179   0.01021   1.00714
   D67        0.94641   0.00000  -0.00115   0.01527   0.01412   0.96053
   D68       -1.18558   0.00014  -0.00151   0.01344   0.01193  -1.17365
   D69        3.04509   0.00010  -0.00144   0.01306   0.01162   3.05672
   D70       -3.08247  -0.00001   0.00161   0.00200   0.00360  -3.07887
   D71       -0.96641  -0.00001   0.00156   0.00162   0.00318  -0.96323
   D72        1.08321   0.00003   0.00174   0.00171   0.00344   1.08665
   D73        1.08512  -0.00005   0.00161   0.00110   0.00272   1.08783
   D74       -3.08201  -0.00005   0.00157   0.00072   0.00230  -3.07971
   D75       -1.03238  -0.00002   0.00174   0.00081   0.00256  -1.02983
   D76       -0.97860   0.00001   0.00145   0.00008   0.00153  -0.97707
   D77        1.13746   0.00001   0.00141  -0.00030   0.00111   1.13857
   D78       -3.09610   0.00005   0.00158  -0.00021   0.00137  -3.09473
   D79        0.02059  -0.00010   0.00075  -0.00415  -0.00341   0.01718
   D80       -3.12002  -0.00018  -0.00053  -0.00585  -0.00638  -3.12641
   D81       -3.10007  -0.00005   0.00168  -0.00410  -0.00243  -3.10250
   D82        0.04250  -0.00013   0.00040  -0.00580  -0.00541   0.03710
   D83        0.91096   0.00000  -0.00113   0.03216   0.03103   0.94199
   D84       -1.30296  -0.00014  -0.00127   0.04002   0.03876  -1.26420
   D85        2.95008   0.00003  -0.00142   0.03215   0.03073   2.98081
   D86       -2.23159   0.00008   0.00013   0.03382   0.03395  -2.19764
   D87        1.83767  -0.00006  -0.00001   0.04168   0.04168   1.87935
   D88       -0.19248   0.00011  -0.00017   0.03382   0.03365  -0.15883
   D89        0.08338  -0.00003  -0.00126   0.00196   0.00069   0.08407
   D90       -3.03204   0.00061  -0.00041   0.00275   0.00233  -3.02971
   D91       -3.05733  -0.00010  -0.00242   0.00043  -0.00199  -3.05933
   D92        0.11043   0.00054  -0.00157   0.00122  -0.00036   0.11007
   D93       -1.80869  -0.00001  -0.00510  -0.05777  -0.06288  -1.87156
   D94        1.34212   0.00007  -0.00460  -0.05824  -0.06283   1.27929
   D95        0.32603  -0.00025  -0.00487  -0.05788  -0.06275   0.26329
   D96       -2.80635  -0.00016  -0.00436  -0.05834  -0.06270  -2.86905
   D97        2.36963  -0.00028  -0.00494  -0.05713  -0.06208   2.30756
   D98       -0.76275  -0.00020  -0.00443  -0.05760  -0.06203  -0.82478
   D99        1.28508  -0.00007   0.00408   0.03166   0.03574   1.32081
   D100      -2.89635   0.00005   0.00428   0.03283   0.03711  -2.85924
   D101      -0.85003   0.00003   0.00417   0.03316   0.03733  -0.81270
   D102      -2.80027  -0.00008   0.00454   0.02587   0.03042  -2.76985
   D103      -0.69850   0.00004   0.00475   0.02704   0.03179  -0.66671
   D104       1.34781   0.00002   0.00463   0.02737   0.03201   1.37982
   D105      -0.76296  -0.00008   0.00440   0.03102   0.03543  -0.72753
   D106       1.33880   0.00004   0.00461   0.03219   0.03680   1.37560
   D107      -2.89807   0.00002   0.00449   0.03252   0.03702  -2.86105
   D108       1.67850  -0.00034  -0.01003  -0.07259  -0.08262   1.59588
   D109      -1.47495  -0.00046  -0.01105  -0.07501  -0.08606  -1.56101
   D110      -0.53979  -0.00017  -0.01047  -0.06556  -0.07604  -0.61583
   D111       2.58994  -0.00029  -0.01149  -0.06798  -0.07948   2.51046
   D112      -2.57125  -0.00035  -0.01012  -0.06745  -0.07756  -2.64881
   D113       0.55849  -0.00047  -0.01114  -0.06986  -0.08100   0.47749
   D114      -1.03410   0.00000   0.00031   0.00253   0.00284  -1.03126
   D115      -3.12876   0.00001   0.00032   0.00240   0.00272  -3.12604
   D116       1.06344   0.00000   0.00031   0.00238   0.00269   1.06613
   D117       3.13851   0.00001   0.00034   0.00289   0.00323  -3.14144
   D118       1.04385   0.00002   0.00036   0.00275   0.00311   1.04696
   D119      -1.04714   0.00002   0.00035   0.00274   0.00309  -1.04405
   D120       1.09204  -0.00003   0.00025   0.00361   0.00386   1.09590
   D121      -1.00263  -0.00002   0.00026   0.00348   0.00374  -0.99889
   D122      -3.09362  -0.00002   0.00026   0.00346   0.00372  -3.08990
   D123      -1.01819  -0.00005   0.00201  -0.00258  -0.00056  -1.01875
   D124      -3.11238  -0.00004   0.00200  -0.00298  -0.00098  -3.11336
   D125       1.07687  -0.00002   0.00204  -0.00290  -0.00086   1.07601
   D126      -3.11190  -0.00005   0.00205  -0.00429  -0.00225  -3.11415
   D127       1.07709  -0.00004   0.00203  -0.00470  -0.00267   1.07442
   D128      -1.01685  -0.00002   0.00207  -0.00462  -0.00255  -1.01939
   D129       1.12123   0.00006   0.00226  -0.00439  -0.00212   1.11911
   D130      -0.97296   0.00007   0.00225  -0.00479  -0.00254  -0.97551
   D131      -3.06690   0.00009   0.00229  -0.00471  -0.00242  -3.06932
   D132       3.11011  -0.00009  -0.00139  -0.00722  -0.00860   3.10151
   D133      -0.06485   0.00012   0.00023  -0.00773  -0.00750  -0.07235
   D134      -0.01943   0.00003  -0.00035  -0.00479  -0.00514  -0.02457
   D135       3.08879   0.00024   0.00127  -0.00530  -0.00404   3.08475
   D136      -3.12207   0.00013   0.00078   0.00498   0.00577  -3.11631
   D137       0.02064   0.00001   0.00042   0.00414   0.00456   0.02520
   D138       0.00786   0.00001  -0.00023   0.00257   0.00234   0.01020
   D139      -3.13261  -0.00011  -0.00059   0.00173   0.00113  -3.13148
   D140      -3.13016   0.00008   0.00053  -0.00151  -0.00098  -3.13114
   D141       0.01160  -0.00002   0.00005  -0.00117  -0.00112   0.01048
   D142       0.00228   0.00000   0.00003  -0.00106  -0.00103   0.00125
   D143      -3.13915  -0.00010  -0.00046  -0.00071  -0.00117  -3.14032
   D144       3.13213  -0.00007  -0.00039   0.00075   0.00036   3.13249
   D145      -0.01156  -0.00005  -0.00032   0.00084   0.00052  -0.01104
   D146      -0.00038   0.00002   0.00011   0.00029   0.00040   0.00002
   D147       3.13911   0.00004   0.00018   0.00038   0.00056   3.13967
   D148      -3.09256  -0.00014   0.00178   0.00793   0.00971  -3.08284
   D149       0.02146  -0.00011   0.00045   0.00377   0.00422   0.02568
   D150       0.08298  -0.00036   0.00015   0.00853   0.00867   0.09165
   D151      -3.08619  -0.00033  -0.00119   0.00437   0.00318  -3.08301
   D152       0.00153   0.00003   0.00071   0.00065   0.00136   0.00288
   D153      -3.14071  -0.00002  -0.00013  -0.00301  -0.00315   3.13933
   D154      -3.14120   0.00016   0.00108   0.00149   0.00257  -3.13863
   D155      -0.00024   0.00011   0.00023  -0.00217  -0.00193  -0.00218
   D156      -0.00247  -0.00002  -0.00012   0.00102   0.00090  -0.00158
   D157       3.13637  -0.00004  -0.00038   0.00233   0.00195   3.13832
   D158       3.13895   0.00008   0.00036   0.00068   0.00104   3.14000
   D159      -0.00539   0.00007   0.00010   0.00199   0.00210  -0.00329
   D160      -0.00133  -0.00002  -0.00016   0.00052   0.00036  -0.00097
   D161       3.14029   0.00001   0.00008   0.00056   0.00064   3.14092
   D162      -3.14081  -0.00004  -0.00023   0.00043   0.00020  -3.14061
   D163       0.00080   0.00000   0.00001   0.00047   0.00047   0.00128
   D164       3.10264   0.00017  -0.00126  -0.00457  -0.00584   3.09680
   D165      -0.02661  -0.00001  -0.00111  -0.00120  -0.00231  -0.02892
   D166      -0.01211   0.00015   0.00003  -0.00057  -0.00054  -0.01264
   D167      -3.14135  -0.00003   0.00018   0.00281   0.00298  -3.13837
   D168       0.00071  -0.00012  -0.00061  -0.00164  -0.00225  -0.00154
   D169       3.13010   0.00006  -0.00076  -0.00497  -0.00573   3.12438
   D170      -3.14025  -0.00007   0.00023   0.00200   0.00223  -3.13801
   D171      -0.01085   0.00011   0.00008  -0.00132  -0.00125  -0.01210
   D172       0.00075   0.00001   0.00008  -0.00021  -0.00013   0.00062
   D173      -3.14137  -0.00002  -0.00012  -0.00030  -0.00043   3.14138
   D174      -3.13810   0.00003   0.00034  -0.00152  -0.00118  -3.13928
   D175       0.00296   0.00000   0.00013  -0.00162  -0.00148   0.00148
   D176       0.00115   0.00001   0.00006  -0.00056  -0.00050   0.00065
   D177      -3.13992   0.00004   0.00026  -0.00046  -0.00020  -3.14012
   D178      -3.14047  -0.00003  -0.00018  -0.00060  -0.00077  -3.14124
   D179       0.00165   0.00000   0.00003  -0.00050  -0.00047   0.00118
   D180       3.10809   0.00011  -0.00072   0.00255   0.00183   3.10992
   D181      -0.03654   0.00011  -0.00040   0.00554   0.00513  -0.03141
   D182      -0.00352   0.00004   0.00018   0.00420   0.00438   0.00086
   D183       3.13503   0.00005   0.00049   0.00719   0.00768  -3.14047
   D184       0.00749   0.00000  -0.00015  -0.00039  -0.00054   0.00694
   D185      -3.13548  -0.00001   0.00028   0.00101   0.00129  -3.13419
   D186      -3.13104  -0.00001  -0.00047  -0.00341  -0.00388  -3.13492
   D187       0.00918  -0.00002  -0.00004  -0.00201  -0.00205   0.00713
   D188      -0.00490  -0.00008   0.00001  -0.00177  -0.00176  -0.00666
   D189       3.13312  -0.00014   0.00003  -0.00173  -0.00169   3.13143
   D190       3.13806  -0.00007  -0.00042  -0.00317  -0.00359   3.13447
   D191      -0.00710  -0.00012  -0.00039  -0.00313  -0.00352  -0.01062
   D192      -0.00197   0.00013   0.00012   0.00038   0.00050  -0.00147
   D193       3.14071   0.00008   0.00021   0.00171   0.00193  -3.14055
   D194      -3.14008   0.00018   0.00010   0.00034   0.00043  -3.13964
   D195       0.00260   0.00013   0.00019   0.00167   0.00186   0.00446
   D196      -0.00044   0.00019   0.00055   0.01645   0.01700   0.01657
   D197       2.10266   0.00022   0.00059   0.01662   0.01721   2.11987
   D198      -2.09297   0.00011   0.00048   0.01724   0.01772  -2.07525
   D199       3.13757   0.00013   0.00058   0.01650   0.01707  -3.12854
   D200      -1.04251   0.00017   0.00061   0.01667   0.01728  -1.02523
   D201       1.04504   0.00006   0.00050   0.01728   0.01779   1.06283
         Item               Value     Threshold  Converged?
 Maximum Force            0.002320     0.000450     NO 
 RMS     Force            0.000257     0.000300     YES
 Maximum Displacement     0.398659     0.001800     NO 
 RMS     Displacement     0.093204     0.001200     NO 
 Predicted change in Energy=-1.484333D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.527810   -3.233983   -0.725850
      2          9           0       -5.193446    2.895549   -1.694369
      3          9           0       -6.826388    1.856780   -0.711385
      4          9           0       -5.231801    2.738037    0.468098
      5          8           0        4.510508    0.816668    0.279623
      6          8           0        1.594276   -1.471961   -1.675819
      7          8           0        4.949682   -0.799625    1.648994
      8          8           0       -3.485056   -4.223500   -1.009343
      9          8           0       -1.476480   -3.106134   -1.652944
     10          7           0       -2.038078   -3.383795    0.796476
     11          7           0       -4.248377   -1.448395    0.252576
     12          6           0        3.567001    1.492574   -0.571975
     13          6           0        2.977598    0.556356   -1.628727
     14          6           0        2.466373    2.056188    0.340592
     15          6           0        4.360204    2.625324   -1.233084
     16          6           0        2.580572   -0.758078   -1.048609
     17          6           0        3.184085   -1.265061    0.056159
     18          6           0        1.662922    3.176866   -0.286904
     19          6           0        2.888837   -2.592149    0.682786
     20          6           0        5.668838    2.177832   -1.846444
     21          6           0        4.223697   -0.460345    0.711386
     22          6           0        2.994638   -3.748368   -0.309317
     23          6           0        1.557625   -2.564897    1.379837
     24          6           0        0.573132    3.628870    0.622518
     25          6           0        6.434881    3.352281   -2.399638
     26          6           0        4.431058   -4.091764   -0.611773
     27          6           0        0.384666   -2.935978    0.720192
     28          6           0        1.512173   -2.174219    2.724311
     29          6           0       -0.762844    3.316103    0.350704
     30          6           0        0.881653    4.386026    1.759617
     31          6           0       -0.844234   -2.947906    1.410351
     32          6           0        0.298997   -2.167808    3.405680
     33          6           0       -0.875357   -2.550067    2.765271
     34          6           0       -1.775907    3.755012    1.202222
     35          6           0       -0.131446    4.822534    2.610227
     36          6           0       -1.462117    4.508166    2.332893
     37          6           0       -3.342844   -1.685349   -0.728292
     38          6           0       -3.075118   -0.756997   -1.745732
     39          6           0       -3.762351    0.462200   -1.756750
     40          6           0       -4.684824    0.709682   -0.745094
     41          6           0       -4.897378   -0.277034    0.244495
     42          6           0       -5.463427    2.014274   -0.677269
     43          1           0        3.735899    0.366652   -2.436920
     44          1           0        2.093268    1.059633   -2.102324
     45          1           0        2.957189    2.436977    1.275515
     46          1           0        1.784396    1.217184    0.638648
     47          1           0        3.707093    3.091434   -2.015962
     48          1           0        4.573746    3.400160   -0.450909
     49          1           0        1.232871    2.842396   -1.267811
     50          1           0        2.339429    4.049141   -0.501336
     51          1           0        3.680674   -2.775717    1.474630
     52          1           0        6.284548    1.655676   -1.065902
     53          1           0        5.480303    1.437067   -2.667333
     54          1           0        2.484599   -4.644699    0.132269
     55          1           0        2.457603   -3.493047   -1.260012
     56          1           0        5.838027    3.885500   -3.178659
     57          1           0        7.389806    3.005193   -2.862901
     58          1           0        6.681790    4.080061   -1.589172
     59          1           0        1.354105   -1.012654   -2.495114
     60          1           0        4.971973   -3.207429   -1.027086
     61          1           0        4.477728   -4.919067   -1.360490
     62          1           0        4.965522   -4.421655    0.312099
     63          1           0        0.433523   -3.188404   -0.354202
     64          1           0        2.438461   -1.873002    3.238436
     65          1           0       -1.014696    2.721183   -0.538935
     66          1           0        1.931080    4.633219    1.978931
     67          1           0        0.264067   -1.862854    4.462521
     68          1           0       -1.820924   -2.553021    3.328076
     69          1           0       -2.826766    3.508841    0.982368
     70          1           0        0.119187    5.416174    3.501517
     71          1           0       -2.261998    4.853833    3.003469
     72          1           0       -2.673273   -3.770316    1.465348
     73          1           0       -2.330533   -0.992656   -2.524419
     74          1           0       -3.578050    1.207493   -2.546923
     75          1           0       -5.625853   -0.106730    1.059836
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0883220      0.0564307      0.0415615
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2826.9761975013 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.436171248340     A.U. after   15 cycles
             Convg  =    0.7935D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000343380    0.002046780   -0.001434321
      2        9          -0.000043408   -0.000546167   -0.000571310
      3        9           0.000508496   -0.000321203    0.000130459
      4        9          -0.000254507   -0.000321060    0.000197761
      5        8          -0.001237545    0.001630887    0.000803971
      6        8          -0.000178422    0.000106574   -0.000569394
      7        8          -0.001077151    0.000011358   -0.000697995
      8        8          -0.001960028   -0.001868361    0.001018343
      9        8           0.000233387   -0.000402920    0.001145781
     10        7          -0.000237598    0.002194016    0.000026949
     11        7          -0.000657537    0.000086103    0.000631151
     12        6           0.001359476   -0.000590784    0.000103637
     13        6           0.000106969   -0.000004511    0.000231632
     14        6           0.000095564    0.000048171   -0.000517997
     15        6          -0.000532467    0.000130799   -0.000475727
     16        6           0.000003416    0.000594266   -0.000320172
     17        6           0.000580887    0.000475522   -0.000392652
     18        6           0.000066823   -0.000294786    0.000127623
     19        6           0.000344300    0.000004674   -0.000125720
     20        6          -0.000489750    0.000196438   -0.000427945
     21        6           0.001214749   -0.000787561    0.000695496
     22        6          -0.000681323   -0.000289254    0.000207571
     23        6          -0.001355763   -0.000182968    0.000990267
     24        6           0.000213402   -0.000018654    0.000202132
     25        6          -0.000236219   -0.000163059   -0.000152461
     26        6          -0.000288285    0.000176536   -0.000237880
     27        6           0.000074227   -0.000344827   -0.001049700
     28        6          -0.000248122    0.000651651   -0.000571317
     29        6          -0.000107894    0.000207922   -0.000222618
     30        6          -0.000185478    0.000119343   -0.000055606
     31        6           0.001567387   -0.001508020    0.000397138
     32        6           0.000650362   -0.000104589   -0.000245031
     33        6          -0.000206319    0.000701795    0.000713136
     34        6           0.000407387   -0.000228033    0.000044261
     35        6           0.000063457   -0.000087467    0.000091828
     36        6          -0.000008537    0.000004061   -0.000047301
     37        6           0.001384006   -0.000551532    0.000324144
     38        6          -0.000248634    0.000358052   -0.000446677
     39        6          -0.000620132   -0.000156984   -0.000796882
     40        6           0.000376439    0.000165375    0.000325304
     41        6           0.000467205    0.000665019    0.000069838
     42        6          -0.000489545   -0.000170623    0.000183600
     43        1          -0.000214010    0.000026913   -0.000048677
     44        1           0.000033279   -0.000212056   -0.000007381
     45        1          -0.000273255   -0.000198617    0.000815575
     46        1           0.000156144    0.000063212   -0.000020959
     47        1          -0.000101921    0.000057599   -0.000510196
     48        1          -0.000531848   -0.000440777    0.000404707
     49        1           0.000334287    0.000153363   -0.000011085
     50        1           0.000180656   -0.000353394   -0.000153719
     51        1          -0.000098476   -0.000549834    0.000655965
     52        1          -0.000084508    0.000016049    0.000171291
     53        1           0.000109567   -0.000139642   -0.000060857
     54        1           0.000436101    0.000119202    0.000195866
     55        1           0.000149057    0.000025644   -0.000167635
     56        1           0.000076318    0.000038799   -0.000027292
     57        1          -0.000027740    0.000081083   -0.000022884
     58        1           0.000014463   -0.000006856    0.000087632
     59        1           0.000244178   -0.000062767    0.000129277
     60        1           0.000136332   -0.000171723   -0.000064961
     61        1           0.000078558    0.000021770   -0.000037427
     62        1           0.000168927    0.000013435    0.000078476
     63        1           0.000210870    0.000859145   -0.000448359
     64        1           0.000112004    0.000136451    0.000121242
     65        1           0.000063140   -0.000065706   -0.000159892
     66        1          -0.000122344   -0.000078725    0.000103714
     67        1          -0.000129326   -0.000190436    0.000067013
     68        1           0.000156100   -0.000297011   -0.000045395
     69        1          -0.000048841    0.000129825   -0.000099108
     70        1          -0.000062342   -0.000058310    0.000100626
     71        1           0.000050159   -0.000100517    0.000093555
     72        1           0.000395216   -0.000545425   -0.000137984
     73        1          -0.000260421    0.000016424   -0.000251804
     74        1          -0.000091968   -0.000069108   -0.000166143
     75        1           0.000224987    0.000150012    0.000113504
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002194016 RMS     0.000519630

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002687232 RMS     0.000395060
 Search for a local minimum.
 Step number  18 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   12   16   17   18
 DE= -1.13D-04 DEPred=-1.48D-04 R= 7.63D-01
 SS=  1.41D+00  RLast= 3.02D-01 DXNew= 5.0796D-01 9.0611D-01
 Trust test= 7.63D-01 RLast= 3.02D-01 DXMaxT set to 5.08D-01
     Eigenvalues ---    0.00057   0.00185   0.00251   0.00321   0.00362
     Eigenvalues ---    0.00377   0.00464   0.00481   0.00497   0.00552
     Eigenvalues ---    0.00643   0.00697   0.00862   0.00953   0.01224
     Eigenvalues ---    0.01277   0.01352   0.01472   0.01551   0.01564
     Eigenvalues ---    0.01692   0.01722   0.01784   0.01849   0.01983
     Eigenvalues ---    0.01989   0.02011   0.02145   0.02153   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02159   0.02161   0.02171   0.02209
     Eigenvalues ---    0.02220   0.02244   0.02247   0.02293   0.02300
     Eigenvalues ---    0.02633   0.03532   0.03540   0.03671   0.03795
     Eigenvalues ---    0.03917   0.04276   0.04277   0.04701   0.04867
     Eigenvalues ---    0.04893   0.04959   0.05047   0.05111   0.05366
     Eigenvalues ---    0.05489   0.05606   0.05651   0.05681   0.05694
     Eigenvalues ---    0.05720   0.05883   0.06480   0.07936   0.08103
     Eigenvalues ---    0.08265   0.08475   0.08511   0.08946   0.09318
     Eigenvalues ---    0.09426   0.09700   0.10085   0.10289   0.10435
     Eigenvalues ---    0.11932   0.12020   0.12172   0.12309   0.12359
     Eigenvalues ---    0.12728   0.13124   0.15224   0.15436   0.15766
     Eigenvalues ---    0.15939   0.15977   0.15995   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16007   0.16010   0.16012
     Eigenvalues ---    0.16036   0.16080   0.16116   0.17095   0.18279
     Eigenvalues ---    0.19311   0.20616   0.21096   0.21893   0.21920
     Eigenvalues ---    0.21966   0.22000   0.22014   0.22131   0.22164
     Eigenvalues ---    0.22356   0.23003   0.23077   0.23314   0.23405
     Eigenvalues ---    0.23516   0.23659   0.23757   0.24450   0.24555
     Eigenvalues ---    0.24887   0.24956   0.24991   0.25006   0.25021
     Eigenvalues ---    0.25157   0.25431   0.25613   0.27015   0.27617
     Eigenvalues ---    0.28186   0.28740   0.29517   0.29869   0.29917
     Eigenvalues ---    0.30141   0.30229   0.30502   0.30950   0.31559
     Eigenvalues ---    0.32117   0.33002   0.33117   0.33608   0.33751
     Eigenvalues ---    0.33855   0.33879   0.33969   0.34010   0.34086
     Eigenvalues ---    0.34126   0.34151   0.34232   0.34257   0.34266
     Eigenvalues ---    0.34271   0.34283   0.34319   0.34344   0.34475
     Eigenvalues ---    0.34607   0.34736   0.34901   0.35141   0.35168
     Eigenvalues ---    0.35189   0.35231   0.35251   0.35271   0.35275
     Eigenvalues ---    0.35288   0.35496   0.35559   0.35666   0.36188
     Eigenvalues ---    0.37236   0.37903   0.41350   0.42076   0.42326
     Eigenvalues ---    0.42524   0.42897   0.43613   0.44038   0.45718
     Eigenvalues ---    0.45812   0.45979   0.46460   0.46463   0.46482
     Eigenvalues ---    0.46512   0.47051   0.47098   0.47399   0.49007
     Eigenvalues ---    0.49854   0.51368   0.51502   0.51739   0.52935
     Eigenvalues ---    0.53262   0.53914   0.54767   0.58841   0.76168
     Eigenvalues ---    0.81646   0.88343   0.96152   0.986181000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-1.25466134D-04.
 DIIS coeffs:      1.01724      0.29054     -0.62306      0.20874      0.10653
 Iteration  1 RMS(Cart)=  0.12522580 RMS(Int)=  0.00200991
 Iteration  2 RMS(Cart)=  0.00705920 RMS(Int)=  0.00001278
 Iteration  3 RMS(Cart)=  0.00003044 RMS(Int)=  0.00001204
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001204
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.65628  -0.00269  -0.00185   0.00053  -0.00131   2.65497
    R2        2.65985  -0.00101  -0.00162   0.00171   0.00008   2.65993
    R3        3.03521  -0.00062   0.00020  -0.00155  -0.00135   3.03386
    R4        3.30705   0.00074   0.00216   0.00054   0.00270   3.30975
    R5        2.59384   0.00071   0.00029   0.00047   0.00076   2.59459
    R6        2.59356   0.00057   0.00026   0.00011   0.00037   2.59393
    R7        2.59750   0.00041   0.00011   0.00053   0.00064   2.59813
    R8        2.72033   0.00140   0.00070  -0.00020   0.00050   2.72083
    R9        2.60443   0.00006  -0.00043  -0.00019  -0.00061   2.60382
   R10        2.58817   0.00026   0.00029  -0.00070  -0.00041   2.58776
   R11        1.83205  -0.00007  -0.00006  -0.00015  -0.00021   1.83184
   R12        2.33079  -0.00008   0.00036  -0.00071  -0.00034   2.33045
   R13        2.66720  -0.00100  -0.00048  -0.00125  -0.00172   2.66547
   R14        1.88997   0.00017   0.00048   0.00056   0.00104   1.89102
   R15        2.56212  -0.00017  -0.00032  -0.00074  -0.00105   2.56107
   R16        2.53065   0.00000  -0.00003  -0.00085  -0.00088   2.52977
   R17        2.89111   0.00004  -0.00067   0.00112   0.00044   2.89155
   R18        2.90417   0.00109  -0.00149   0.00054  -0.00096   2.90322
   R19        2.89650   0.00195   0.00057  -0.00020   0.00037   2.89687
   R20        2.81684   0.00040   0.00068  -0.00085  -0.00017   2.81667
   R21        2.12473   0.00017  -0.00017  -0.00021  -0.00038   2.12435
   R22        2.12089   0.00017   0.00005  -0.00001   0.00004   2.12093
   R23        2.86292   0.00074  -0.00066   0.00007  -0.00059   2.86233
   R24        2.12120   0.00085   0.00033   0.00074   0.00107   2.12227
   R25        2.11941   0.00015   0.00000   0.00002   0.00002   2.11943
   R26        2.85904   0.00060   0.00045  -0.00032   0.00012   2.85916
   R27        2.11844   0.00031  -0.00010   0.00002  -0.00008   2.11836
   R28        2.11933   0.00077   0.00058   0.00078   0.00135   2.12068
   R29        2.56458   0.00050  -0.00051   0.00043  -0.00008   2.56451
   R30        2.82891   0.00032   0.00056  -0.00054   0.00002   2.82893
   R31        2.77583   0.00079   0.00047  -0.00093  -0.00045   2.77538
   R32        2.81499   0.00028  -0.00001  -0.00018  -0.00020   2.81480
   R33        2.12037   0.00020   0.00005  -0.00020  -0.00014   2.12022
   R34        2.12500   0.00005  -0.00041   0.00006  -0.00035   2.12466
   R35        2.88597  -0.00007  -0.00033   0.00035   0.00003   2.88600
   R36        2.84009  -0.00013   0.00208  -0.00198   0.00010   2.84019
   R37        2.14442   0.00034   0.00048  -0.00073  -0.00025   2.14417
   R38        2.84852   0.00020   0.00032   0.00015   0.00047   2.84900
   R39        2.12205   0.00017  -0.00009  -0.00003  -0.00012   2.12192
   R40        2.11964   0.00000  -0.00029  -0.00023  -0.00052   2.11912
   R41        2.84885  -0.00001   0.00015  -0.00080  -0.00064   2.84821
   R42        2.11999   0.00047   0.00053  -0.00038   0.00015   2.12014
   R43        2.11904   0.00019  -0.00009  -0.00019  -0.00028   2.11876
   R44        2.63796   0.00107   0.00090   0.00182   0.00273   2.64068
   R45        2.64717  -0.00042   0.00010  -0.00198  -0.00187   2.64530
   R46        2.64328   0.00018  -0.00018  -0.00024  -0.00042   2.64286
   R47        2.64660   0.00023  -0.00013   0.00072   0.00059   2.64720
   R48        2.11061   0.00002  -0.00017  -0.00025  -0.00042   2.11019
   R49        2.11021   0.00008  -0.00010  -0.00019  -0.00029   2.10992
   R50        2.11065   0.00006  -0.00014  -0.00016  -0.00030   2.11035
   R51        2.11034   0.00001  -0.00024  -0.00025  -0.00049   2.10985
   R52        2.11040   0.00006  -0.00004  -0.00024  -0.00028   2.11012
   R53        2.11110   0.00002  -0.00024  -0.00022  -0.00046   2.11065
   R54        2.66354   0.00117   0.00044  -0.00011   0.00034   2.66388
   R55        2.08764   0.00070   0.00010   0.00162   0.00173   2.08936
   R56        2.62944   0.00055   0.00015   0.00178   0.00192   2.63135
   R57        2.08133  -0.00004   0.00031  -0.00064  -0.00033   2.08100
   R58        2.63481   0.00021  -0.00016   0.00049   0.00033   2.63514
   R59        2.07768   0.00012  -0.00002   0.00003   0.00001   2.07769
   R60        2.63239   0.00033   0.00024   0.00002   0.00026   2.63264
   R61        2.07913   0.00013   0.00003   0.00017   0.00019   2.07932
   R62        2.66917   0.00012  -0.00037  -0.00026  -0.00064   2.66853
   R63        2.62893  -0.00027  -0.00016  -0.00071  -0.00089   2.62804
   R64        2.07967   0.00014   0.00011   0.00006   0.00017   2.07983
   R65        2.07943   0.00021   0.00005   0.00005   0.00009   2.07953
   R66        2.63488   0.00019   0.00015   0.00011   0.00026   2.63514
   R67        2.08148  -0.00004  -0.00030   0.00032   0.00002   2.08150
   R68        2.63644   0.00026   0.00002   0.00049   0.00051   2.63695
   R69        2.07837   0.00013   0.00007   0.00012   0.00019   2.07857
   R70        2.07781   0.00014   0.00009   0.00016   0.00025   2.07807
   R71        2.65148   0.00103   0.00021   0.00078   0.00099   2.65247
   R72        2.64484   0.00066   0.00057  -0.00027   0.00030   2.64514
   R73        2.08410   0.00032   0.00009   0.00000   0.00009   2.08419
   R74        2.62913   0.00112   0.00086  -0.00003   0.00083   2.62997
   R75        2.08196   0.00020   0.00010   0.00004   0.00014   2.08211
   R76        2.67119   0.00103  -0.00011   0.00057   0.00046   2.67165
   R77        2.87386   0.00131   0.00059   0.00059   0.00117   2.87504
   R78        2.09108   0.00013  -0.00001  -0.00017  -0.00018   2.09090
    A1        2.02613   0.00078   0.00276   0.00091   0.00368   2.02981
    A2        1.91043  -0.00028  -0.00111  -0.00166  -0.00277   1.90765
    A3        1.88127  -0.00032  -0.00502  -0.00273  -0.00775   1.87352
    A4        1.98779  -0.00019  -0.00047   0.00277   0.00229   1.99008
    A5        1.84063  -0.00006   0.00159   0.00002   0.00160   1.84223
    A6        1.79863  -0.00002   0.00192   0.00034   0.00226   1.80089
    A7        2.07600  -0.00046   0.00066  -0.00317  -0.00251   2.07349
    A8        1.89491   0.00032  -0.00027   0.00285   0.00258   1.89749
    A9        2.26703  -0.00180  -0.00113   0.00149   0.00036   2.26739
   A10        2.06721   0.00050  -0.00170  -0.00141  -0.00310   2.06411
   A11        1.94516   0.00123   0.00129  -0.00051   0.00079   1.94595
   A12        2.06256   0.00000   0.00021  -0.00074  -0.00052   2.06205
   A13        1.95390  -0.00011   0.00009  -0.00148  -0.00139   1.95251
   A14        1.86535   0.00034   0.00194  -0.00075   0.00119   1.86654
   A15        1.83690  -0.00023  -0.00024  -0.00108  -0.00132   1.83557
   A16        1.93764  -0.00071  -0.00163   0.00122  -0.00041   1.93724
   A17        1.93231   0.00004   0.00039   0.00001   0.00040   1.93271
   A18        1.93446   0.00073  -0.00043   0.00196   0.00153   1.93599
   A19        1.95348   0.00028   0.00224  -0.00043   0.00179   1.95527
   A20        1.91763  -0.00019  -0.00060  -0.00043  -0.00102   1.91660
   A21        1.89718  -0.00017  -0.00074   0.00080   0.00007   1.89725
   A22        1.88662   0.00008  -0.00080   0.00040  -0.00040   1.88622
   A23        1.92813  -0.00010  -0.00009  -0.00036  -0.00044   1.92769
   A24        1.87942   0.00009  -0.00009   0.00003  -0.00007   1.87936
   A25        1.98794   0.00095  -0.00170   0.00305   0.00134   1.98928
   A26        1.88162  -0.00001   0.00104   0.00026   0.00129   1.88290
   A27        1.89540  -0.00048  -0.00031  -0.00167  -0.00198   1.89343
   A28        1.90279  -0.00008   0.00078   0.00036   0.00113   1.90392
   A29        1.91874  -0.00052  -0.00017  -0.00128  -0.00145   1.91729
   A30        1.87372   0.00010   0.00050  -0.00089  -0.00039   1.87333
   A31        1.98656   0.00058   0.00115  -0.00024   0.00091   1.98747
   A32        1.88283  -0.00001  -0.00008  -0.00016  -0.00024   1.88259
   A33        1.88421  -0.00002  -0.00066   0.00058  -0.00008   1.88413
   A34        1.92174  -0.00045  -0.00069  -0.00112  -0.00180   1.91994
   A35        1.89906  -0.00027  -0.00042   0.00042   0.00001   1.89907
   A36        1.88675   0.00016   0.00069   0.00059   0.00129   1.88804
   A37        2.06373  -0.00021  -0.00177   0.00205   0.00028   2.06401
   A38        2.09246   0.00023   0.00145  -0.00163  -0.00018   2.09228
   A39        2.12679  -0.00002   0.00025  -0.00022   0.00000   2.12679
   A40        2.19471  -0.00011   0.00388  -0.00265   0.00120   2.19591
   A41        2.06372  -0.00033  -0.00089   0.00029  -0.00064   2.06308
   A42        2.02475   0.00044  -0.00296   0.00235  -0.00064   2.02412
   A43        1.93861   0.00044   0.00063  -0.00019   0.00044   1.93906
   A44        1.92287  -0.00026  -0.00071  -0.00069  -0.00139   1.92148
   A45        1.91106   0.00027   0.00065   0.00153   0.00219   1.91325
   A46        1.92172  -0.00036  -0.00090   0.00071  -0.00019   1.92152
   A47        1.89776  -0.00018   0.00042  -0.00154  -0.00112   1.89664
   A48        1.87036   0.00008  -0.00011   0.00019   0.00008   1.87044
   A49        1.96662  -0.00029   0.00201  -0.00121   0.00084   1.96746
   A50        1.93132  -0.00012   0.00238   0.00320   0.00562   1.93694
   A51        1.87326   0.00018  -0.00298   0.00078  -0.00221   1.87105
   A52        1.95669   0.00024   0.00301  -0.01277  -0.00974   1.94696
   A53        1.85719   0.00035  -0.00186   0.00554   0.00367   1.86086
   A54        1.87273  -0.00036  -0.00344   0.00556   0.00212   1.87485
   A55        1.93682   0.00015  -0.00021   0.00039   0.00019   1.93700
   A56        1.90710  -0.00004   0.00002  -0.00032  -0.00029   1.90680
   A57        1.92479  -0.00013  -0.00001  -0.00097  -0.00098   1.92381
   A58        1.91637  -0.00005  -0.00014   0.00044   0.00030   1.91667
   A59        1.90857  -0.00003  -0.00045   0.00009  -0.00036   1.90821
   A60        1.86897   0.00010   0.00082   0.00036   0.00119   1.87015
   A61        1.95038  -0.00126  -0.00105  -0.00255  -0.00362   1.94676
   A62        2.11198   0.00051   0.00137  -0.00017   0.00120   2.11318
   A63        2.22053   0.00075  -0.00056   0.00271   0.00214   2.22267
   A64        1.94851   0.00036   0.00003   0.00147   0.00150   1.95001
   A65        1.89409  -0.00019  -0.00040  -0.00134  -0.00174   1.89235
   A66        1.92325  -0.00005   0.00220  -0.00098   0.00122   1.92447
   A67        1.90728   0.00006   0.00006   0.00287   0.00293   1.91020
   A68        1.91569  -0.00020  -0.00111  -0.00012  -0.00122   1.91446
   A69        1.87329   0.00000  -0.00082  -0.00201  -0.00283   1.87046
   A70        2.11797   0.00031   0.00246  -0.00760  -0.00520   2.11278
   A71        2.07024  -0.00011  -0.00201   0.00697   0.00490   2.07514
   A72        2.09487  -0.00020  -0.00054   0.00059   0.00004   2.09491
   A73        2.10861  -0.00064  -0.00101   0.00035  -0.00066   2.10795
   A74        2.09273   0.00056   0.00063  -0.00041   0.00022   2.09295
   A75        2.08181   0.00007   0.00036   0.00006   0.00041   2.08222
   A76        1.93518  -0.00009  -0.00025  -0.00016  -0.00041   1.93477
   A77        1.92267  -0.00003  -0.00012   0.00004  -0.00008   1.92259
   A78        1.93235  -0.00007  -0.00014   0.00002  -0.00012   1.93223
   A79        1.89232   0.00005   0.00010  -0.00005   0.00005   1.89237
   A80        1.88933   0.00009   0.00029   0.00010   0.00039   1.88972
   A81        1.89075   0.00006   0.00015   0.00005   0.00020   1.89095
   A82        1.93451  -0.00026  -0.00071  -0.00050  -0.00121   1.93330
   A83        1.92098  -0.00003  -0.00010   0.00012   0.00002   1.92100
   A84        1.93606  -0.00015  -0.00036  -0.00039  -0.00075   1.93531
   A85        1.89342   0.00013   0.00026   0.00032   0.00058   1.89400
   A86        1.88564   0.00025   0.00091   0.00038   0.00129   1.88693
   A87        1.89198   0.00008   0.00004   0.00010   0.00014   1.89212
   A88        2.09841  -0.00032  -0.00004  -0.00001  -0.00006   2.09835
   A89        2.07504   0.00017   0.00135  -0.00430  -0.00303   2.07202
   A90        2.10928   0.00014  -0.00092   0.00444   0.00344   2.11272
   A91        2.09389   0.00026   0.00025  -0.00124  -0.00098   2.09291
   A92        2.09094  -0.00004  -0.00088   0.00300   0.00211   2.09305
   A93        2.09836  -0.00022   0.00063  -0.00176  -0.00113   2.09722
   A94        2.10007   0.00009  -0.00006  -0.00003  -0.00010   2.09997
   A95        2.09095   0.00001   0.00018   0.00020   0.00037   2.09132
   A96        2.09216  -0.00010  -0.00011  -0.00016  -0.00028   2.09189
   A97        2.10015  -0.00016  -0.00028  -0.00002  -0.00031   2.09984
   A98        2.08682   0.00021   0.00059  -0.00025   0.00034   2.08716
   A99        2.09621  -0.00004  -0.00030   0.00027  -0.00004   2.09618
   A100       2.12601  -0.00073  -0.00145   0.00074  -0.00075   2.12525
   A101       2.07780   0.00056   0.00109  -0.00059   0.00046   2.07826
   A102       2.07891   0.00018   0.00024  -0.00026  -0.00002   2.07889
   A103       2.10518   0.00028   0.00022   0.00107   0.00127   2.10645
   A104       2.09348  -0.00023  -0.00017  -0.00079  -0.00096   2.09251
   A105       2.08451  -0.00006  -0.00004  -0.00028  -0.00033   2.08419
   A106       2.09483  -0.00020  -0.00015  -0.00016  -0.00031   2.09452
   A107       2.10459   0.00003   0.00002  -0.00066  -0.00065   2.10394
   A108       2.08366   0.00018   0.00014   0.00088   0.00102   2.08468
   A109       2.09643  -0.00010  -0.00007   0.00006  -0.00001   2.09642
   A110       2.09549  -0.00012  -0.00071   0.00037  -0.00034   2.09514
   A111       2.09127   0.00022   0.00078  -0.00042   0.00035   2.09162
   A112       2.09633   0.00007   0.00000  -0.00004  -0.00005   2.09629
   A113       2.09238  -0.00004  -0.00006   0.00009   0.00004   2.09241
   A114       2.09447  -0.00002   0.00006  -0.00005   0.00001   2.09449
   A115       2.09158   0.00004   0.00006  -0.00002   0.00005   2.09163
   A116       2.09515   0.00001   0.00004  -0.00002   0.00002   2.09517
   A117       2.09646  -0.00005  -0.00010   0.00004  -0.00007   2.09639
   A118       2.05410  -0.00012  -0.00121   0.00001  -0.00122   2.05287
   A119       2.09168  -0.00012   0.00084  -0.00031   0.00052   2.09220
   A120       2.13697   0.00025   0.00024   0.00032   0.00055   2.13752
   A121       2.08103  -0.00006  -0.00038   0.00032  -0.00006   2.08097
   A122       2.09374   0.00020   0.00059   0.00031   0.00089   2.09464
   A123       2.10841  -0.00014  -0.00021  -0.00063  -0.00084   2.10757
   A124       2.06553  -0.00024   0.00008  -0.00064  -0.00056   2.06498
   A125       2.10923   0.00009  -0.00014   0.00039   0.00025   2.10948
   A126       2.10842   0.00016   0.00006   0.00025   0.00031   2.10873
   A127       2.07669  -0.00018  -0.00021  -0.00013  -0.00034   2.07635
   A128       2.12291  -0.00010   0.00027  -0.00080  -0.00053   2.12237
   A129       2.08358   0.00028  -0.00006   0.00092   0.00086   2.08445
   A130       2.14353   0.00023   0.00007   0.00085   0.00093   2.14446
   A131       2.03669  -0.00034  -0.00058  -0.00109  -0.00166   2.03503
   A132       2.10296   0.00011   0.00050   0.00023   0.00073   2.10369
   A133       1.82409  -0.00031  -0.00032  -0.00015  -0.00047   1.82361
   A134       1.81960  -0.00025   0.00032  -0.00067  -0.00035   1.81925
   A135       2.00097   0.00042   0.00059   0.00010   0.00069   2.00166
   A136       1.82191  -0.00017  -0.00085   0.00071  -0.00014   1.82177
   A137       1.99203   0.00015  -0.00017   0.00033   0.00016   1.99219
   A138       1.98514   0.00006   0.00031  -0.00033  -0.00002   1.98512
    D1        2.74575   0.00120   0.00621  -0.03010  -0.02390   2.72185
    D2       -0.49804   0.00036  -0.01158  -0.03590  -0.04747  -0.54551
    D3        0.44528   0.00054   0.00377  -0.03228  -0.02851   0.41677
    D4       -2.79851  -0.00031  -0.01402  -0.03807  -0.05208  -2.85059
    D5       -1.53921   0.00071   0.00098  -0.03374  -0.03276  -1.57197
    D6        1.50018  -0.00014  -0.01680  -0.03953  -0.05633   1.44385
    D7        1.17139  -0.00001   0.01676   0.01536   0.03212   1.20351
    D8       -1.93920  -0.00031   0.02248   0.01477   0.03725  -1.90195
    D9       -2.93701   0.00070   0.01816   0.01493   0.03309  -2.90392
   D10        0.23558   0.00040   0.02388   0.01434   0.03822   0.27380
   D11       -0.84782   0.00045   0.01917   0.01820   0.03737  -0.81044
   D12        2.32478   0.00015   0.02490   0.01760   0.04250   2.36728
   D13       -0.71717  -0.00008   0.00423  -0.01180  -0.00757  -0.72474
   D14        1.40796  -0.00080   0.00355  -0.01168  -0.00813   1.39983
   D15       -2.81745   0.00008   0.00386  -0.01033  -0.00646  -2.82391
   D16       -2.88085  -0.00043  -0.00945   0.00646  -0.00297  -2.88382
   D17        0.28458  -0.00001   0.00022   0.00673   0.00694   0.29152
   D18        0.09410  -0.00015  -0.00662   0.01058   0.00396   0.09806
   D19       -3.02637  -0.00022  -0.00184  -0.00015  -0.00199  -3.02836
   D20       -0.60279  -0.00015  -0.00639  -0.02005  -0.02645  -0.62924
   D21        2.57185  -0.00058  -0.00057  -0.01627  -0.01685   2.55500
   D22        2.63533   0.00067   0.01056  -0.01453  -0.00396   2.63138
   D23       -0.47321   0.00024   0.01638  -0.01074   0.00564  -0.46757
   D24       -3.11862  -0.00026   0.00799  -0.00035   0.00764  -3.11098
   D25       -0.00889   0.00004   0.00212   0.00025   0.00237  -0.00653
   D26        0.00921  -0.00016  -0.00208   0.00050  -0.00158   0.00763
   D27       -3.13481  -0.00002  -0.00249  -0.00030  -0.00279  -3.13760
   D28        0.78397   0.00021  -0.00512   0.00430  -0.00083   0.78315
   D29       -1.31217   0.00005  -0.00516   0.00437  -0.00079  -1.31296
   D30        2.91847   0.00015  -0.00428   0.00411  -0.00017   2.91830
   D31       -1.29910   0.00033  -0.00654   0.00541  -0.00113  -1.30024
   D32        2.88794   0.00018  -0.00658   0.00548  -0.00110   2.88684
   D33        0.83540   0.00027  -0.00570   0.00522  -0.00048   0.83492
   D34        2.82771  -0.00013  -0.00512   0.00202  -0.00310   2.82461
   D35        0.73157  -0.00028  -0.00516   0.00209  -0.00307   0.72850
   D36       -1.32098  -0.00019  -0.00427   0.00184  -0.00244  -1.32341
   D37        2.79322   0.00066  -0.00471   0.01075   0.00605   2.79927
   D38        0.67932   0.00015  -0.00534   0.00816   0.00282   0.68214
   D39       -1.34561   0.00028  -0.00631   0.00995   0.00363  -1.34198
   D40       -1.35462   0.00031  -0.00431   0.00919   0.00487  -1.34976
   D41        2.81466  -0.00019  -0.00494   0.00659   0.00164   2.81630
   D42        0.78973  -0.00006  -0.00592   0.00838   0.00245   0.79218
   D43        0.80051   0.00038  -0.00528   0.01147   0.00619   0.80670
   D44       -1.31339  -0.00013  -0.00591   0.00887   0.00296  -1.31043
   D45        2.94487   0.00000  -0.00689   0.01066   0.00377   2.94864
   D46        0.86548  -0.00024   0.00122   0.00135   0.00257   0.86805
   D47        3.00349  -0.00043   0.00105  -0.00036   0.00069   3.00419
   D48       -1.24464  -0.00026   0.00148   0.00056   0.00204  -1.24261
   D49       -1.24897   0.00001   0.00105   0.00377   0.00482  -1.24415
   D50        0.88904  -0.00018   0.00087   0.00207   0.00295   0.89199
   D51        2.92409  -0.00001   0.00130   0.00299   0.00429   2.92837
   D52        2.87601   0.00038   0.00316   0.00081   0.00397   2.87998
   D53       -1.26916   0.00019   0.00299  -0.00089   0.00210  -1.26707
   D54        0.76588   0.00036   0.00341   0.00003   0.00344   0.76932
   D55        2.69201  -0.00006   0.00715  -0.00083   0.00633   2.69834
   D56       -0.47114   0.00002   0.00229   0.01011   0.01240  -0.45874
   D57       -1.47701  -0.00006   0.00726  -0.00136   0.00590  -1.47111
   D58        1.64302   0.00002   0.00240   0.00957   0.01198   1.65500
   D59        0.57528   0.00003   0.00663  -0.00130   0.00533   0.58062
   D60       -2.58787   0.00011   0.00177   0.00964   0.01141  -2.57646
   D61        3.09208  -0.00061  -0.00827  -0.00268  -0.01095   3.08113
   D62        0.95790  -0.00027  -0.00706  -0.00298  -0.01005   0.94785
   D63       -1.09492  -0.00038  -0.00691  -0.00372  -0.01063  -1.10555
   D64       -1.08905  -0.00004  -0.00751  -0.00008  -0.00759  -1.09664
   D65        3.05996   0.00029  -0.00631  -0.00039  -0.00669   3.05327
   D66        1.00714   0.00019  -0.00615  -0.00113  -0.00727   0.99986
   D67        0.96053  -0.00026  -0.00655  -0.00169  -0.00824   0.95229
   D68       -1.17365   0.00008  -0.00534  -0.00199  -0.00734  -1.18099
   D69        3.05672  -0.00003  -0.00518  -0.00274  -0.00792   3.04880
   D70       -3.07887  -0.00005   0.00375   0.00347   0.00722  -3.07166
   D71       -0.96323  -0.00004   0.00345   0.00407   0.00752  -0.95571
   D72        1.08665  -0.00002   0.00446   0.00375   0.00821   1.09487
   D73        1.08783  -0.00011   0.00356   0.00467   0.00823   1.09606
   D74       -3.07971  -0.00010   0.00326   0.00527   0.00853  -3.07118
   D75       -1.02983  -0.00009   0.00427   0.00495   0.00922  -1.02061
   D76       -0.97707   0.00011   0.00336   0.00435   0.00771  -0.96936
   D77        1.13857   0.00012   0.00307   0.00495   0.00802   1.14658
   D78       -3.09473   0.00014   0.00408   0.00463   0.00871  -3.08602
   D79        0.01718  -0.00029   0.00421  -0.00039   0.00382   0.02101
   D80       -3.12641  -0.00022  -0.00380  -0.00447  -0.00826  -3.13467
   D81       -3.10250  -0.00036   0.00919  -0.01155  -0.00235  -3.10485
   D82        0.03710  -0.00029   0.00119  -0.01563  -0.01444   0.02266
   D83        0.94199  -0.00029  -0.02011   0.03898   0.01887   0.96086
   D84       -1.26420  -0.00030  -0.02766   0.05439   0.02673  -1.23747
   D85        2.98081   0.00009  -0.02312   0.04555   0.02244   3.00325
   D86       -2.19764  -0.00036  -0.01226   0.04298   0.03072  -2.16693
   D87        1.87935  -0.00037  -0.01981   0.05839   0.03858   1.91792
   D88       -0.15883   0.00002  -0.01527   0.04955   0.03428  -0.12454
   D89        0.08407   0.00014  -0.00292   0.00729   0.00437   0.08844
   D90       -3.02971   0.00065   0.00836   0.00769   0.01606  -3.01365
   D91       -3.05933   0.00020  -0.01013   0.00360  -0.00653  -3.06585
   D92        0.11007   0.00072   0.00116   0.00400   0.00516   0.11524
   D93       -1.87156   0.00014   0.01642  -0.07300  -0.05658  -1.92815
   D94        1.27929   0.00021   0.01923  -0.07248  -0.05325   1.22604
   D95        0.26329  -0.00014   0.01533  -0.07351  -0.05818   0.20511
   D96       -2.86905  -0.00006   0.01814  -0.07299  -0.05485  -2.92389
   D97        2.30756  -0.00035   0.01493  -0.07378  -0.05885   2.24871
   D98       -0.82478  -0.00028   0.01774  -0.07326  -0.05551  -0.88029
   D99        1.32081   0.00005  -0.01054   0.03320   0.02267   1.34348
   D100      -2.85924   0.00022  -0.01071   0.03680   0.02609  -2.83315
   D101      -0.81270   0.00008  -0.01069   0.03303   0.02234  -0.79036
   D102      -2.76985  -0.00015  -0.00318   0.02625   0.02307  -2.74678
   D103      -0.66671   0.00003  -0.00336   0.02986   0.02649  -0.64022
   D104       1.37982  -0.00011  -0.00333   0.02608   0.02275   1.40257
   D105      -0.72753  -0.00024  -0.00686   0.02946   0.02260  -0.70494
   D106       1.37560  -0.00006  -0.00704   0.03306   0.02602   1.40162
   D107      -2.86105  -0.00020  -0.00701   0.02929   0.02227  -2.83878
   D108       1.59588  -0.00064   0.01541  -0.10968  -0.09429   1.50159
   D109      -1.56101  -0.00049   0.00507  -0.11290  -0.10784  -1.66885
   D110      -0.61583  -0.00036   0.00843  -0.10072  -0.09227  -0.70810
   D111       2.51046  -0.00020  -0.00192  -0.10393  -0.10583   2.40464
   D112      -2.64881  -0.00069   0.01116  -0.10379  -0.09265  -2.74145
   D113       0.47749  -0.00054   0.00081  -0.10701  -0.10620   0.37129
   D114      -1.03126   0.00002  -0.00141   0.00413   0.00272  -1.02854
   D115      -3.12604   0.00004  -0.00129   0.00427   0.00298  -3.12306
   D116       1.06613   0.00003  -0.00130   0.00416   0.00286   1.06899
   D117      -3.14144   0.00001  -0.00121   0.00397   0.00277  -3.13867
   D118       1.04696   0.00002  -0.00109   0.00411   0.00303   1.04999
   D119      -1.04405   0.00002  -0.00110   0.00401   0.00291  -1.04114
   D120       1.09590  -0.00007  -0.00186   0.00323   0.00137   1.09727
   D121      -0.99889  -0.00005  -0.00174   0.00337   0.00163  -0.99726
   D122      -3.08990  -0.00006  -0.00175   0.00326   0.00152  -3.08838
   D123      -1.01875  -0.00002   0.00811   0.00085   0.00896  -1.00979
   D124      -3.11336   0.00001   0.00830   0.00069   0.00900  -3.10436
   D125       1.07601   0.00002   0.00855   0.00073   0.00929   1.08530
   D126      -3.11415  -0.00005   0.00855  -0.00031   0.00825  -3.10590
   D127       1.07442  -0.00002   0.00875  -0.00046   0.00828   1.08271
   D128      -1.01939  -0.00001   0.00900  -0.00042   0.00857  -1.01082
   D129       1.11911   0.00003   0.01015   0.00052   0.01067   1.12978
   D130      -0.97551   0.00005   0.01035   0.00036   0.01071  -0.96480
   D131      -3.06932   0.00007   0.01059   0.00040   0.01100  -3.05832
   D132       3.10151   0.00052  -0.01172  -0.00341  -0.01505   3.08645
   D133      -0.07235   0.00028   0.00067   0.00143   0.00211  -0.07024
   D134      -0.02457   0.00036  -0.00119  -0.00021  -0.00139  -0.02597
   D135       3.08475   0.00012   0.01120   0.00464   0.01577   3.10052
   D136      -3.11631  -0.00023   0.00911   0.00211   0.01127  -3.10504
   D137       0.02520  -0.00024   0.00472   0.00551   0.01028   0.03549
   D138       0.01020  -0.00007  -0.00103  -0.00114  -0.00219   0.00801
   D139      -3.13148  -0.00008  -0.00541   0.00226  -0.00318  -3.13465
   D140      -3.13114   0.00005   0.00324  -0.00182   0.00142  -3.12972
   D141       0.01048  -0.00002   0.00083  -0.00159  -0.00076   0.00972
   D142       0.00125  -0.00002   0.00045  -0.00234  -0.00190  -0.00064
   D143      -3.14032  -0.00009  -0.00196  -0.00212  -0.00408   3.13879
   D144       3.13249  -0.00005  -0.00232   0.00055  -0.00177   3.13072
   D145      -0.01104  -0.00004  -0.00189   0.00049  -0.00139  -0.01243
   D146       0.00002   0.00002   0.00046   0.00106   0.00152   0.00154
   D147       3.13967   0.00004   0.00089   0.00101   0.00190   3.14157
   D148      -3.08284  -0.00089   0.00683   0.00315   0.00999  -3.07285
   D149       0.02568  -0.00045   0.00102  -0.00064   0.00040   0.02608
   D150       0.09165  -0.00065  -0.00580  -0.00162  -0.00746   0.08420
   D151      -3.08301  -0.00020  -0.01161  -0.00542  -0.01705  -3.10005
   D152       0.00288  -0.00011   0.00346   0.00336   0.00684   0.00972
   D153       3.13933   0.00013  -0.00018   0.00309   0.00292  -3.14093
   D154      -3.13863  -0.00010   0.00787  -0.00006   0.00783  -3.13080
   D155      -0.00218   0.00014   0.00423  -0.00033   0.00391   0.00173
   D156      -0.00158   0.00000  -0.00091   0.00202   0.00111  -0.00046
   D157       3.13832   0.00000  -0.00224   0.00383   0.00159   3.13991
   D158       3.14000   0.00007   0.00149   0.00180   0.00329  -3.13990
   D159      -0.00329   0.00007   0.00017   0.00360   0.00377   0.00048
   D160      -0.00097  -0.00002  -0.00090   0.00054  -0.00036  -0.00132
   D161       3.14092   0.00000   0.00017  -0.00017   0.00000   3.14092
   D162      -3.14061  -0.00003  -0.00133   0.00059  -0.00074  -3.14135
   D163       0.00128  -0.00002  -0.00026  -0.00012  -0.00038   0.00090
   D164       3.09680   0.00067  -0.00432  -0.00085  -0.00518   3.09162
   D165      -0.02892   0.00026  -0.00588  -0.00502  -0.01091  -0.03983
   D166      -0.01264   0.00026   0.00138   0.00281   0.00417  -0.00847
   D167      -3.13837  -0.00014  -0.00019  -0.00136  -0.00156  -3.13993
   D168      -0.00154   0.00001  -0.00363  -0.00421  -0.00784  -0.00938
   D169       3.12438   0.00041  -0.00208  -0.00009  -0.00219   3.12219
   D170      -3.13801  -0.00022  -0.00001  -0.00393  -0.00394   3.14123
   D171      -0.01210   0.00017   0.00154   0.00018   0.00172  -0.01038
   D172       0.00062   0.00001   0.00047  -0.00040   0.00007   0.00069
   D173       3.14138   0.00000  -0.00044   0.00003  -0.00042   3.14097
   D174      -3.13928   0.00001   0.00179  -0.00220  -0.00041  -3.13969
   D175       0.00148   0.00000   0.00088  -0.00177  -0.00089   0.00059
   D176       0.00065   0.00000   0.00043  -0.00088  -0.00044   0.00020
   D177      -3.14012   0.00001   0.00135  -0.00130   0.00004  -3.14007
   D178      -3.14124  -0.00001  -0.00064  -0.00016  -0.00080   3.14114
   D179       0.00118   0.00000   0.00027  -0.00059  -0.00032   0.00086
   D180       3.10992   0.00033  -0.00651  -0.00157  -0.00808   3.10184
   D181      -0.03141   0.00019  -0.00637   0.00309  -0.00328  -0.03469
   D182       0.00086   0.00002  -0.00048  -0.00218  -0.00266  -0.00181
   D183      -3.14047  -0.00012  -0.00034   0.00247   0.00214  -3.13833
   D184       0.00694   0.00004  -0.00122   0.00330   0.00208   0.00902
   D185      -3.13419  -0.00012   0.00050   0.00156   0.00206  -3.13213
   D186      -3.13492   0.00018  -0.00137  -0.00139  -0.00276  -3.13768
   D187       0.00713   0.00003   0.00036  -0.00313  -0.00277   0.00436
   D188      -0.00666  -0.00015   0.00127  -0.00260  -0.00133  -0.00800
   D189       3.13143  -0.00025   0.00167  -0.00557  -0.00390   3.12753
   D190       3.13447   0.00000  -0.00046  -0.00086  -0.00132   3.13315
   D191      -0.01062  -0.00010  -0.00005  -0.00384  -0.00389  -0.01451
   D192      -0.00147   0.00022   0.00040   0.00071   0.00111  -0.00036
   D193      -3.14055   0.00007   0.00083   0.00154   0.00237  -3.13818
   D194      -3.13964   0.00032   0.00000   0.00362   0.00362  -3.13602
   D195       0.00446   0.00017   0.00043   0.00445   0.00488   0.00935
   D196       0.01657   0.00026  -0.00455   0.03299   0.02844   0.04501
   D197       2.11987   0.00029  -0.00466   0.03313   0.02847   2.14835
   D198      -2.07525   0.00022  -0.00568   0.03407   0.02839  -2.04686
   D199      -3.12854   0.00015  -0.00414   0.03000   0.02586  -3.10268
   D200      -1.02523   0.00019  -0.00425   0.03014   0.02589  -0.99934
   D201       1.06283   0.00012  -0.00527   0.03108   0.02581   1.08864
         Item               Value     Threshold  Converged?
 Maximum Force            0.002687     0.000450     NO 
 RMS     Force            0.000395     0.000300     NO 
 Maximum Displacement     0.551070     0.001800     NO 
 RMS     Displacement     0.125361     0.001200     NO 
 Predicted change in Energy=-2.766735D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.311620   -3.170872   -0.912843
      2          9           0       -5.525597    2.746504   -1.466729
      3          9           0       -7.040730    1.507916   -0.527372
      4          9           0       -5.508850    2.457137    0.682642
      5          8           0        4.502839    0.985796    0.314935
      6          8           0        1.725367   -1.471066   -1.639319
      7          8           0        4.999004   -0.582385    1.715588
      8          8           0       -3.180122   -4.195732   -1.324239
      9          8           0       -1.244355   -2.872065   -1.780556
     10          7           0       -1.864884   -3.432077    0.606914
     11          7           0       -4.181086   -1.617569    0.181503
     12          6           0        3.537890    1.604475   -0.556349
     13          6           0        3.004735    0.624531   -1.603624
     14          6           0        2.401944    2.129700    0.334737
     15          6           0        4.286959    2.761489   -1.227303
     16          6           0        2.664141   -0.698958   -1.008635
     17          6           0        3.268779   -1.154944    0.117487
     18          6           0        1.548653    3.196033   -0.320310
     19          6           0        3.028518   -2.483483    0.764240
     20          6           0        5.619470    2.364226   -1.823775
     21          6           0        4.263590   -0.292966    0.768893
     22          6           0        3.238926   -3.653245   -0.194786
     23          6           0        1.669774   -2.532234    1.404816
     24          6           0        0.420511    3.598796    0.564994
     25          6           0        6.342289    3.565419   -2.378391
     26          6           0        4.702523   -3.939266   -0.413319
     27          6           0        0.537790   -2.890038    0.667738
     28          6           0        1.554973   -2.245881    2.770231
     29          6           0       -0.898402    3.266407    0.239558
     30          6           0        0.674951    4.332183    1.731076
     31          6           0       -0.717376   -2.994711    1.300793
     32          6           0        0.313146   -2.327363    3.394853
     33          6           0       -0.818381   -2.702567    2.678671
     34          6           0       -1.948589    3.660539    1.067976
     35          6           0       -0.375190    4.724319    2.558275
     36          6           0       -1.688949    4.389300    2.228151
     37          6           0       -3.254945   -1.699148   -0.804568
     38          6           0       -3.066335   -0.676847   -1.747698
     39          6           0       -3.860948    0.473331   -1.677155
     40          6           0       -4.806065    0.561303   -0.659367
     41          6           0       -4.932720   -0.512049    0.252024
     42          6           0       -5.696537    1.784787   -0.501840
     43          1           0        3.780150    0.459433   -2.400620
     44          1           0        2.102746    1.077660   -2.094298
     45          1           0        2.862605    2.550347    1.268599
     46          1           0        1.759736    1.262479    0.640312
     47          1           0        3.621754    3.186097   -2.023432
     48          1           0        4.459205    3.556549   -0.454268
     49          1           0        1.154053    2.824335   -1.302631
     50          1           0        2.177529    4.102513   -0.536877
     51          1           0        3.797832   -2.598630    1.590267
     52          1           0        6.247633    1.873625   -1.032847
     53          1           0        5.469340    1.611256   -2.641095
     54          1           0        2.741603   -4.560819    0.238465
     55          1           0        2.744153   -3.442627   -1.178620
     56          1           0        5.730782    4.068919   -3.165462
     57          1           0        7.314008    3.254236   -2.831767
     58          1           0        6.552893    4.307272   -1.570661
     59          1           0        1.477154   -1.040968   -2.471832
     60          1           0        5.227259   -3.037228   -0.810208
     61          1           0        4.824736   -4.772126   -1.146981
     62          1           0        5.197331   -4.236130    0.542984
     63          1           0        0.646336   -3.073264   -0.417201
     64          1           0        2.447080   -1.957721    3.347980
     65          1           0       -1.108132    2.693313   -0.674993
     66          1           0        1.710875    4.596214    1.991605
     67          1           0        0.223209   -2.101535    4.468275
     68          1           0       -1.786195   -2.778098    3.196935
     69          1           0       -2.985778    3.397641    0.806460
     70          1           0       -0.167352    5.299448    3.472537
     71          1           0       -2.518075    4.700011    2.880280
     72          1           0       -2.510772   -3.890390    1.218588
     73          1           0       -2.302415   -0.787131   -2.535520
     74          1           0       -3.741810    1.288394   -2.408898
     75          1           0       -5.677774   -0.470831    1.068997
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0905154      0.0552584      0.0412278
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2825.6021375020 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.436341795062     A.U. after   16 cycles
             Convg  =    0.6410D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000177499    0.001498098   -0.001179128
      2        9           0.000097499   -0.000145559   -0.000138084
      3        9           0.000257445   -0.000144019    0.000170199
      4        9          -0.000199876    0.000013640   -0.000340849
      5        8          -0.000695222    0.000522777    0.000152033
      6        8          -0.001342015    0.000559495   -0.000650626
      7        8          -0.000829216    0.000573355    0.000303441
      8        8          -0.001456041   -0.001256573    0.000377005
      9        8           0.000355180   -0.000413359    0.000997018
     10        7           0.000408970    0.001093947   -0.000296437
     11        7          -0.000381635    0.000109187    0.000508361
     12        6           0.000819063   -0.000331256   -0.000113325
     13        6          -0.000086221   -0.000041858   -0.000020666
     14        6          -0.000058259    0.000074254   -0.000085350
     15        6          -0.000456601   -0.000349112   -0.000309601
     16        6           0.000666260    0.000036023   -0.000392140
     17        6           0.000332403    0.001067791   -0.000065954
     18        6           0.000103311   -0.000233606    0.000052068
     19        6           0.000190974   -0.001095759    0.000034106
     20        6          -0.000513924    0.000038097   -0.000262866
     21        6           0.000702472   -0.000172376    0.000419073
     22        6          -0.000338457   -0.000041251   -0.000126116
     23        6          -0.000244800    0.000240032    0.000415178
     24        6          -0.000106938   -0.000296837    0.000352306
     25        6          -0.000008365   -0.000009754    0.000011340
     26        6          -0.000096850    0.000146356   -0.000107993
     27        6          -0.000008061    0.000648661    0.000038700
     28        6           0.000209837   -0.000134780   -0.000365509
     29        6           0.000104601   -0.000044987   -0.000135060
     30        6           0.000149067    0.000039932   -0.000056212
     31        6           0.000308065   -0.000268507   -0.000095535
     32        6           0.000118484    0.000290469    0.000043536
     33        6          -0.000555706   -0.000312062    0.000883220
     34        6           0.000312462   -0.000269239    0.000133901
     35        6           0.000149073    0.000015142   -0.000118463
     36        6          -0.000030218    0.000090354   -0.000162069
     37        6           0.000328816    0.000052943   -0.000448591
     38        6           0.000317739    0.000557928   -0.000421244
     39        6          -0.000483664   -0.000168516   -0.000276082
     40        6           0.000178704    0.000022633    0.000196820
     41        6           0.000569028   -0.000354569    0.000062442
     42        6          -0.000435514   -0.000273521    0.000322741
     43        1          -0.000265348    0.000106243   -0.000188053
     44        1           0.000084608   -0.000157149   -0.000009264
     45        1          -0.000157567   -0.000084501    0.000422857
     46        1           0.000245383    0.000112214    0.000140323
     47        1          -0.000041534   -0.000134557   -0.000370852
     48        1          -0.000211211   -0.000194868    0.000067789
     49        1           0.000314267    0.000099298   -0.000180401
     50        1          -0.000054348   -0.000182376   -0.000146000
     51        1           0.000005455   -0.000261497    0.000517679
     52        1          -0.000142806    0.000062300    0.000124407
     53        1           0.000115826    0.000054019   -0.000151467
     54        1           0.000242053    0.000429366    0.000156417
     55        1           0.000132723   -0.000534710   -0.000241800
     56        1           0.000098902   -0.000063201   -0.000130060
     57        1          -0.000096575    0.000144907   -0.000042148
     58        1          -0.000032738   -0.000071725    0.000137454
     59        1           0.000618196   -0.000289643    0.000136644
     60        1          -0.000090169   -0.000167031   -0.000105266
     61        1           0.000059405    0.000126492   -0.000093194
     62        1           0.000009640    0.000056481    0.000166258
     63        1           0.000746423    0.000256568    0.000058937
     64        1           0.000183271   -0.000002113    0.000098681
     65        1           0.000088358    0.000038172   -0.000106099
     66        1          -0.000042800   -0.000075491    0.000078885
     67        1          -0.000133367   -0.000134996    0.000053770
     68        1           0.000126659   -0.000170928    0.000096459
     69        1          -0.000206448    0.000073582    0.000144161
     70        1          -0.000012830   -0.000015188    0.000047337
     71        1           0.000015058   -0.000023386    0.000054021
     72        1           0.000056159   -0.000147342   -0.000159361
     73        1          -0.000299373   -0.000055578    0.000051049
     74        1          -0.000095890   -0.000063647   -0.000076452
     75        1           0.000211249   -0.000063329    0.000141699
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001498098 RMS     0.000363925

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002860732 RMS     0.000431167
 Search for a local minimum.
 Step number  19 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   18   19
 DE= -1.71D-04 DEPred=-2.77D-04 R= 6.16D-01
 SS=  1.41D+00  RLast= 3.46D-01 DXNew= 8.5429D-01 1.0385D+00
 Trust test= 6.16D-01 RLast= 3.46D-01 DXMaxT set to 8.54D-01
     Eigenvalues ---    0.00120   0.00193   0.00252   0.00261   0.00340
     Eigenvalues ---    0.00386   0.00458   0.00471   0.00497   0.00548
     Eigenvalues ---    0.00679   0.00740   0.00867   0.00954   0.01171
     Eigenvalues ---    0.01281   0.01383   0.01477   0.01552   0.01567
     Eigenvalues ---    0.01709   0.01735   0.01790   0.01846   0.01962
     Eigenvalues ---    0.01990   0.02013   0.02149   0.02153   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02160   0.02170   0.02189   0.02214
     Eigenvalues ---    0.02225   0.02243   0.02253   0.02293   0.02308
     Eigenvalues ---    0.02850   0.03531   0.03577   0.03655   0.03796
     Eigenvalues ---    0.03937   0.04282   0.04294   0.04706   0.04874
     Eigenvalues ---    0.04891   0.04960   0.05054   0.05186   0.05394
     Eigenvalues ---    0.05490   0.05615   0.05654   0.05686   0.05704
     Eigenvalues ---    0.05722   0.05890   0.06451   0.07855   0.08105
     Eigenvalues ---    0.08282   0.08474   0.08524   0.08871   0.09308
     Eigenvalues ---    0.09403   0.09863   0.10076   0.10289   0.10443
     Eigenvalues ---    0.12005   0.12090   0.12203   0.12306   0.12365
     Eigenvalues ---    0.12740   0.13206   0.15205   0.15424   0.15881
     Eigenvalues ---    0.15939   0.15971   0.15993   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16005   0.16010   0.16012
     Eigenvalues ---    0.16041   0.16091   0.16242   0.17114   0.18257
     Eigenvalues ---    0.19542   0.20493   0.21155   0.21885   0.21910
     Eigenvalues ---    0.21971   0.21999   0.22015   0.22134   0.22231
     Eigenvalues ---    0.22356   0.22919   0.23106   0.23319   0.23455
     Eigenvalues ---    0.23535   0.23655   0.23748   0.24444   0.24564
     Eigenvalues ---    0.24874   0.24906   0.24971   0.25001   0.25019
     Eigenvalues ---    0.25322   0.25370   0.25615   0.27039   0.27865
     Eigenvalues ---    0.28304   0.28812   0.29519   0.29870   0.30028
     Eigenvalues ---    0.30144   0.30230   0.30577   0.31096   0.31554
     Eigenvalues ---    0.32136   0.33023   0.33120   0.33714   0.33744
     Eigenvalues ---    0.33855   0.33955   0.33992   0.34020   0.34098
     Eigenvalues ---    0.34134   0.34151   0.34232   0.34262   0.34265
     Eigenvalues ---    0.34271   0.34283   0.34324   0.34343   0.34422
     Eigenvalues ---    0.34584   0.34735   0.34868   0.35142   0.35168
     Eigenvalues ---    0.35190   0.35227   0.35253   0.35270   0.35272
     Eigenvalues ---    0.35280   0.35491   0.35602   0.35765   0.36335
     Eigenvalues ---    0.37288   0.37964   0.40810   0.42073   0.42327
     Eigenvalues ---    0.42666   0.42884   0.43628   0.43924   0.45616
     Eigenvalues ---    0.45825   0.46063   0.46453   0.46471   0.46480
     Eigenvalues ---    0.46502   0.47078   0.47379   0.47595   0.49083
     Eigenvalues ---    0.49919   0.51283   0.51520   0.51833   0.52930
     Eigenvalues ---    0.53191   0.53664   0.53934   0.59492   0.73359
     Eigenvalues ---    0.80179   0.87758   0.95713   0.987031000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-1.32827459D-04.
 DIIS coeffs:      0.65312     -0.52845      1.05310     -0.34532      0.16754
 Iteration  1 RMS(Cart)=  0.10694059 RMS(Int)=  0.00146320
 Iteration  2 RMS(Cart)=  0.00612677 RMS(Int)=  0.00001985
 Iteration  3 RMS(Cart)=  0.00000835 RMS(Int)=  0.00001969
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001969
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.65497  -0.00190  -0.00137  -0.00373  -0.00510   2.64987
    R2        2.65993  -0.00096  -0.00238  -0.00039  -0.00277   2.65716
    R3        3.03386   0.00000   0.00202  -0.00206  -0.00004   3.03381
    R4        3.30975   0.00052   0.00067   0.00258   0.00325   3.31300
    R5        2.59459   0.00014  -0.00007   0.00079   0.00072   2.59531
    R6        2.59393   0.00028   0.00044  -0.00014   0.00030   2.59423
    R7        2.59813  -0.00022  -0.00018   0.00024   0.00006   2.59819
    R8        2.72083   0.00138   0.00073   0.00011   0.00085   2.72168
    R9        2.60382   0.00109  -0.00066   0.00268   0.00203   2.60585
   R10        2.58776  -0.00034   0.00088  -0.00216  -0.00128   2.58648
   R11        1.83184   0.00004   0.00006   0.00011   0.00017   1.83201
   R12        2.33045   0.00084   0.00056   0.00016   0.00072   2.33117
   R13        2.66547  -0.00010  -0.00009   0.00059   0.00050   2.66597
   R14        1.89102  -0.00007  -0.00068   0.00143   0.00075   1.89177
   R15        2.56107   0.00059   0.00002   0.00148   0.00149   2.56256
   R16        2.52977   0.00085   0.00017   0.00078   0.00094   2.53071
   R17        2.89155  -0.00001  -0.00032   0.00038   0.00003   2.89158
   R18        2.90322   0.00111   0.00113  -0.00492  -0.00379   2.89943
   R19        2.89687   0.00165   0.00255  -0.00616  -0.00361   2.89326
   R20        2.81667   0.00034   0.00099   0.00008   0.00107   2.81774
   R21        2.12435   0.00033   0.00112  -0.00273  -0.00162   2.12273
   R22        2.12093   0.00016   0.00051  -0.00117  -0.00066   2.12027
   R23        2.86233   0.00085   0.00131  -0.00361  -0.00230   2.86003
   R24        2.12227   0.00045   0.00078  -0.00253  -0.00175   2.12052
   R25        2.11943   0.00030   0.00018   0.00148   0.00166   2.12109
   R26        2.85916   0.00060   0.00047  -0.00017   0.00030   2.85946
   R27        2.11836   0.00033   0.00080  -0.00198  -0.00118   2.11718
   R28        2.12068   0.00026   0.00033  -0.00049  -0.00016   2.12052
   R29        2.56451   0.00087  -0.00014  -0.00085  -0.00099   2.56352
   R30        2.82893   0.00024   0.00016   0.00058   0.00074   2.82967
   R31        2.77538   0.00075   0.00240  -0.00243  -0.00002   2.77536
   R32        2.81480   0.00065   0.00006   0.00055   0.00061   2.81540
   R33        2.12022   0.00032   0.00077  -0.00048   0.00029   2.12051
   R34        2.12466   0.00017   0.00035  -0.00232  -0.00197   2.12268
   R35        2.88600   0.00019  -0.00207  -0.00011  -0.00218   2.88381
   R36        2.84019   0.00033  -0.00083   0.00448   0.00366   2.84385
   R37        2.14417   0.00030   0.00250  -0.00358  -0.00108   2.14309
   R38        2.84900   0.00004  -0.00009   0.00067   0.00058   2.84957
   R39        2.12192   0.00018   0.00034  -0.00070  -0.00036   2.12156
   R40        2.11912   0.00018   0.00049  -0.00134  -0.00085   2.11826
   R41        2.84821   0.00020   0.00032   0.00039   0.00071   2.84892
   R42        2.12014   0.00047   0.00125  -0.00138  -0.00013   2.12001
   R43        2.11876   0.00041   0.00070  -0.00120  -0.00049   2.11827
   R44        2.64068   0.00008  -0.00157   0.00202   0.00046   2.64115
   R45        2.64530   0.00005   0.00154  -0.00033   0.00122   2.64652
   R46        2.64286   0.00041   0.00062  -0.00065  -0.00003   2.64283
   R47        2.64720  -0.00002  -0.00051  -0.00025  -0.00076   2.64643
   R48        2.11019   0.00017   0.00034  -0.00062  -0.00027   2.10991
   R49        2.10992   0.00017   0.00037  -0.00064  -0.00026   2.10966
   R50        2.11035   0.00015   0.00032  -0.00064  -0.00032   2.11003
   R51        2.10985   0.00020   0.00042  -0.00097  -0.00055   2.10930
   R52        2.11012   0.00017   0.00023  -0.00010   0.00013   2.11025
   R53        2.11065   0.00016   0.00032  -0.00079  -0.00047   2.11017
   R54        2.66388  -0.00016   0.00286  -0.00596  -0.00309   2.66079
   R55        2.08936   0.00001  -0.00056  -0.00081  -0.00138   2.08799
   R56        2.63135   0.00004  -0.00139   0.00157   0.00018   2.63153
   R57        2.08100  -0.00010   0.00093  -0.00091   0.00002   2.08103
   R58        2.63514   0.00023  -0.00014  -0.00046  -0.00060   2.63454
   R59        2.07769   0.00014   0.00022   0.00003   0.00025   2.07794
   R60        2.63264   0.00004   0.00040  -0.00018   0.00022   2.63287
   R61        2.07932   0.00005   0.00002  -0.00018  -0.00016   2.07916
   R62        2.66853   0.00087  -0.00030  -0.00001  -0.00032   2.66821
   R63        2.62804  -0.00016   0.00063  -0.00057   0.00005   2.62810
   R64        2.07983   0.00010   0.00020  -0.00009   0.00011   2.07994
   R65        2.07953   0.00021   0.00035  -0.00070  -0.00035   2.07917
   R66        2.63514  -0.00021   0.00012  -0.00021  -0.00009   2.63505
   R67        2.08150  -0.00024  -0.00034  -0.00160  -0.00194   2.07957
   R68        2.63695  -0.00010  -0.00035   0.00021  -0.00014   2.63681
   R69        2.07857   0.00005   0.00012  -0.00017  -0.00006   2.07851
   R70        2.07807   0.00005   0.00012  -0.00009   0.00003   2.07809
   R71        2.65247   0.00022   0.00041  -0.00168  -0.00127   2.65119
   R72        2.64514   0.00032   0.00035   0.00120   0.00155   2.64669
   R73        2.08419   0.00011   0.00054  -0.00091  -0.00037   2.08382
   R74        2.62997   0.00057   0.00037   0.00105   0.00142   2.63139
   R75        2.08211   0.00013   0.00011   0.00004   0.00015   2.08225
   R76        2.67165   0.00057   0.00045  -0.00104  -0.00058   2.67106
   R77        2.87504   0.00049   0.00051   0.00098   0.00149   2.87652
   R78        2.09090   0.00025   0.00032  -0.00028   0.00004   2.09094
    A1        2.02981   0.00042   0.00283  -0.00208   0.00075   2.03056
    A2        1.90765   0.00024  -0.00088   0.00404   0.00316   1.91082
    A3        1.87352   0.00009  -0.00165   0.00172   0.00006   1.87358
    A4        1.99008  -0.00044  -0.00305  -0.00170  -0.00476   1.98533
    A5        1.84223  -0.00076   0.00116  -0.00189  -0.00073   1.84149
    A6        1.80089   0.00046   0.00164   0.00008   0.00171   1.80260
    A7        2.07349  -0.00001   0.00224  -0.00606  -0.00392   2.06957
    A8        1.89749   0.00075  -0.00236   0.00379   0.00144   1.89892
    A9        2.26739  -0.00286  -0.00557  -0.00266  -0.00831   2.25908
   A10        2.06411   0.00129   0.00115   0.00271   0.00377   2.06788
   A11        1.94595   0.00150   0.00299  -0.00005   0.00286   1.94881
   A12        2.06205   0.00004   0.00004   0.00177   0.00180   2.06385
   A13        1.95251  -0.00017  -0.00028  -0.00496  -0.00528   1.94722
   A14        1.86654   0.00001   0.00035   0.00213   0.00248   1.86902
   A15        1.83557   0.00013  -0.00031   0.00355   0.00325   1.83883
   A16        1.93724  -0.00020   0.00152  -0.00519  -0.00367   1.93357
   A17        1.93271  -0.00011  -0.00115   0.00426   0.00314   1.93584
   A18        1.93599   0.00036  -0.00019   0.00056   0.00036   1.93635
   A19        1.95527   0.00003   0.00286  -0.00923  -0.00648   1.94879
   A20        1.91660  -0.00013  -0.00117   0.00268   0.00153   1.91813
   A21        1.89725  -0.00001  -0.00065   0.00161   0.00101   1.89826
   A22        1.88622   0.00024  -0.00111   0.00432   0.00326   1.88948
   A23        1.92769  -0.00018   0.00009   0.00019   0.00030   1.92799
   A24        1.87936   0.00004  -0.00015   0.00082   0.00065   1.88001
   A25        1.98928   0.00102  -0.00037  -0.00100  -0.00137   1.98791
   A26        1.88290  -0.00025   0.00054   0.00064   0.00117   1.88408
   A27        1.89343  -0.00033   0.00065  -0.00283  -0.00219   1.89124
   A28        1.90392  -0.00009  -0.00055   0.00436   0.00381   1.90773
   A29        1.91729  -0.00050  -0.00006  -0.00169  -0.00176   1.91553
   A30        1.87333   0.00011  -0.00019   0.00064   0.00046   1.87379
   A31        1.98747   0.00046   0.00083  -0.00123  -0.00040   1.98708
   A32        1.88259  -0.00003  -0.00033   0.00118   0.00085   1.88344
   A33        1.88413  -0.00004   0.00078  -0.00263  -0.00185   1.88228
   A34        1.91994  -0.00027  -0.00092   0.00147   0.00055   1.92049
   A35        1.89907  -0.00020  -0.00017   0.00020   0.00003   1.89910
   A36        1.88804   0.00006  -0.00021   0.00105   0.00084   1.88888
   A37        2.06401  -0.00030  -0.00291   0.00267  -0.00020   2.06380
   A38        2.09228  -0.00011   0.00302  -0.00115   0.00191   2.09419
   A39        2.12679   0.00041  -0.00017  -0.00157  -0.00183   2.12496
   A40        2.19591  -0.00044   0.00663  -0.00810  -0.00144   2.19447
   A41        2.06308  -0.00031  -0.00246   0.00291   0.00037   2.06344
   A42        2.02412   0.00076  -0.00413   0.00512   0.00102   2.02514
   A43        1.93906   0.00024   0.00121  -0.00377  -0.00257   1.93648
   A44        1.92148  -0.00014   0.00084  -0.00400  -0.00317   1.91830
   A45        1.91325   0.00012  -0.00130   0.00615   0.00485   1.91810
   A46        1.92152  -0.00020  -0.00285  -0.00046  -0.00332   1.91820
   A47        1.89664  -0.00007   0.00220   0.00141   0.00361   1.90026
   A48        1.87044   0.00004  -0.00015   0.00098   0.00084   1.87128
   A49        1.96746  -0.00063   0.00292  -0.00891  -0.00597   1.96149
   A50        1.93694  -0.00062  -0.00122   0.00124   0.00011   1.93705
   A51        1.87105   0.00042  -0.00166   0.00213   0.00049   1.87154
   A52        1.94696   0.00101   0.00881   0.00004   0.00884   1.95580
   A53        1.86086   0.00026  -0.00227   0.00334   0.00103   1.86189
   A54        1.87485  -0.00041  -0.00779   0.00296  -0.00484   1.87000
   A55        1.93700   0.00003   0.00007  -0.00086  -0.00078   1.93622
   A56        1.90680   0.00004   0.00013  -0.00048  -0.00035   1.90645
   A57        1.92381  -0.00004  -0.00076   0.00185   0.00109   1.92490
   A58        1.91667  -0.00006   0.00000  -0.00011  -0.00010   1.91657
   A59        1.90821   0.00000   0.00020  -0.00006   0.00014   1.90835
   A60        1.87015   0.00004   0.00037  -0.00033   0.00004   1.87020
   A61        1.94676  -0.00016  -0.00181   0.00533   0.00351   1.95028
   A62        2.11318  -0.00017   0.00283  -0.00571  -0.00299   2.11019
   A63        2.22267   0.00033  -0.00098  -0.00012  -0.00111   2.22156
   A64        1.95001   0.00029   0.00041  -0.00123  -0.00082   1.94919
   A65        1.89235   0.00015  -0.00110   0.00455   0.00345   1.89580
   A66        1.92447  -0.00047   0.00121  -0.00404  -0.00283   1.92164
   A67        1.91020  -0.00021  -0.00155  -0.00093  -0.00247   1.90773
   A68        1.91446   0.00013   0.00022   0.00059   0.00080   1.91527
   A69        1.87046   0.00010   0.00079   0.00121   0.00200   1.87247
   A70        2.11278   0.00054   0.00730   0.00108   0.00833   2.12111
   A71        2.07514  -0.00009  -0.00675   0.00155  -0.00524   2.06990
   A72        2.09491  -0.00043  -0.00048  -0.00302  -0.00352   2.09139
   A73        2.10795  -0.00018  -0.00128  -0.00206  -0.00335   2.10460
   A74        2.09295   0.00035   0.00124   0.00132   0.00256   2.09551
   A75        2.08222  -0.00017   0.00005   0.00077   0.00082   2.08304
   A76        1.93477  -0.00005  -0.00017   0.00019   0.00002   1.93479
   A77        1.92259  -0.00004  -0.00022   0.00010  -0.00012   1.92248
   A78        1.93223  -0.00006  -0.00011  -0.00011  -0.00023   1.93200
   A79        1.89237   0.00005   0.00012  -0.00007   0.00005   1.89242
   A80        1.88972   0.00006   0.00027  -0.00015   0.00012   1.88984
   A81        1.89095   0.00005   0.00013   0.00004   0.00017   1.89112
   A82        1.93330  -0.00011  -0.00045   0.00012  -0.00033   1.93297
   A83        1.92100   0.00000  -0.00025  -0.00016  -0.00042   1.92058
   A84        1.93531  -0.00005  -0.00024   0.00011  -0.00013   1.93517
   A85        1.89400   0.00006  -0.00002   0.00027   0.00024   1.89424
   A86        1.88693   0.00009   0.00070  -0.00007   0.00063   1.88756
   A87        1.89212   0.00003   0.00031  -0.00027   0.00004   1.89216
   A88        2.09835   0.00019  -0.00037   0.00165   0.00128   2.09963
   A89        2.07202   0.00059   0.00390   0.00423   0.00809   2.08010
   A90        2.11272  -0.00079  -0.00345  -0.00584  -0.00933   2.10339
   A91        2.09291   0.00047   0.00118   0.00147   0.00265   2.09556
   A92        2.09305  -0.00006  -0.00312   0.00143  -0.00170   2.09135
   A93        2.09722  -0.00041   0.00195  -0.00290  -0.00097   2.09625
   A94        2.09997   0.00003  -0.00001  -0.00058  -0.00058   2.09939
   A95        2.09132   0.00003  -0.00022   0.00111   0.00089   2.09221
   A96        2.09189  -0.00006   0.00023  -0.00053  -0.00030   2.09158
   A97        2.09984   0.00001  -0.00015  -0.00039  -0.00054   2.09931
   A98        2.08716   0.00010   0.00081   0.00023   0.00104   2.08820
   A99        2.09618  -0.00011  -0.00066   0.00016  -0.00050   2.09568
   A100       2.12525  -0.00175  -0.00174  -0.00555  -0.00730   2.11795
   A101       2.07826   0.00162   0.00161   0.00364   0.00525   2.08351
   A102       2.07889   0.00016   0.00028   0.00192   0.00221   2.08111
   A103       2.10645   0.00002  -0.00031  -0.00056  -0.00087   2.10558
   A104       2.09251  -0.00011  -0.00012   0.00091   0.00079   2.09330
   A105       2.08419   0.00010   0.00045  -0.00037   0.00009   2.08427
   A106       2.09452  -0.00039  -0.00020  -0.00141  -0.00162   2.09290
   A107       2.10394   0.00023   0.00016   0.00085   0.00101   2.10495
   A108       2.08468   0.00016   0.00006   0.00055   0.00061   2.08529
   A109       2.09642  -0.00003  -0.00010   0.00044   0.00034   2.09677
   A110       2.09514   0.00006  -0.00076  -0.00058  -0.00135   2.09380
   A111       2.09162  -0.00003   0.00086   0.00015   0.00100   2.09262
   A112       2.09629   0.00014   0.00017  -0.00006   0.00011   2.09640
   A113       2.09241  -0.00007  -0.00023   0.00027   0.00004   2.09246
   A114       2.09449  -0.00007   0.00006  -0.00022  -0.00015   2.09433
   A115       2.09163   0.00002   0.00004  -0.00019  -0.00015   2.09148
   A116       2.09517   0.00001   0.00004   0.00022   0.00027   2.09543
   A117       2.09639  -0.00004  -0.00009  -0.00003  -0.00012   2.09627
   A118       2.05287   0.00107  -0.00060  -0.00192  -0.00252   2.05036
   A119       2.09220  -0.00100   0.00028   0.00341   0.00369   2.09589
   A120       2.13752  -0.00006   0.00034  -0.00150  -0.00116   2.13636
   A121       2.08097   0.00015  -0.00025  -0.00017  -0.00042   2.08054
   A122       2.09464   0.00000   0.00015   0.00063   0.00078   2.09542
   A123       2.10757  -0.00015   0.00010  -0.00046  -0.00035   2.10722
   A124       2.06498   0.00003  -0.00012   0.00159   0.00146   2.06644
   A125       2.10948  -0.00004   0.00021  -0.00184  -0.00163   2.10785
   A126       2.10873   0.00000  -0.00008   0.00025   0.00016   2.10889
   A127       2.07635   0.00000   0.00030  -0.00140  -0.00110   2.07525
   A128       2.12237  -0.00032   0.00036   0.00131   0.00167   2.12404
   A129       2.08445   0.00032  -0.00065   0.00006  -0.00059   2.08386
   A130       2.14446  -0.00017  -0.00028  -0.00035  -0.00063   2.14383
   A131       2.03503   0.00007  -0.00016   0.00075   0.00059   2.03561
   A132       2.10369   0.00011   0.00044  -0.00040   0.00004   2.10374
   A133       1.82361  -0.00011  -0.00030  -0.00051  -0.00081   1.82280
   A134       1.81925  -0.00017   0.00045  -0.00106  -0.00061   1.81865
   A135       2.00166   0.00012   0.00049   0.00015   0.00065   2.00230
   A136       1.82177  -0.00001  -0.00076   0.00036  -0.00040   1.82137
   A137       1.99219   0.00015  -0.00030   0.00087   0.00057   1.99276
   A138       1.98512  -0.00002   0.00033   0.00002   0.00035   1.98547
    D1        2.72185   0.00086   0.04315  -0.00744   0.03571   2.75756
    D2       -0.54551   0.00027   0.02637  -0.00741   0.01897  -0.52655
    D3        0.41677   0.00045   0.04266  -0.00674   0.03592   0.45269
    D4       -2.85059  -0.00015   0.02587  -0.00671   0.01917  -2.83142
    D5       -1.57197   0.00128   0.04171  -0.00377   0.03793  -1.53404
    D6        1.44385   0.00069   0.02493  -0.00374   0.02119   1.46504
    D7        1.20351   0.00052  -0.00562   0.03369   0.02807   1.23158
    D8       -1.90195   0.00013  -0.00606   0.03379   0.02773  -1.87422
    D9       -2.90392   0.00063  -0.00252   0.03110   0.02858  -2.87534
   D10        0.27380   0.00024  -0.00296   0.03120   0.02824   0.30204
   D11       -0.81044   0.00001  -0.00471   0.02841   0.02370  -0.78674
   D12        2.36728  -0.00038  -0.00515   0.02851   0.02336   2.39064
   D13       -0.72474  -0.00027   0.01171  -0.03050  -0.01875  -0.74349
   D14        1.39983  -0.00061   0.01365  -0.03852  -0.02485   1.37498
   D15       -2.82391  -0.00012   0.01345  -0.03514  -0.02166  -2.84557
   D16       -2.88382  -0.00006  -0.00724  -0.01798  -0.02521  -2.90903
   D17        0.29152  -0.00012  -0.00775  -0.00301  -0.01074   0.28078
   D18        0.09806  -0.00048  -0.01667  -0.01035  -0.02701   0.07104
   D19       -3.02836  -0.00050  -0.01284  -0.00687  -0.01971  -3.04807
   D20       -0.62924   0.00046   0.00890  -0.06914  -0.06025  -0.68949
   D21        2.55500  -0.00036   0.00454  -0.06959  -0.06504   2.48996
   D22        2.63138   0.00102   0.02481  -0.06934  -0.04454   2.58684
   D23       -0.46757   0.00019   0.02045  -0.06979  -0.04933  -0.51690
   D24       -3.11098  -0.00046   0.00493  -0.01223  -0.00731  -3.11829
   D25       -0.00653  -0.00009   0.00538  -0.01223  -0.00685  -0.01338
   D26        0.00763  -0.00010  -0.00347   0.00526   0.00179   0.00942
   D27       -3.13760   0.00007  -0.00219   0.00357   0.00138  -3.13622
   D28        0.78315   0.00021  -0.00437   0.03062   0.02625   0.80940
   D29       -1.31296  -0.00002  -0.00405   0.02937   0.02534  -1.28762
   D30        2.91830   0.00000  -0.00283   0.02591   0.02309   2.94139
   D31       -1.30024   0.00045  -0.00566   0.03475   0.02908  -1.27116
   D32        2.88684   0.00021  -0.00534   0.03349   0.02816   2.91500
   D33        0.83492   0.00024  -0.00411   0.03003   0.02591   0.86084
   D34        2.82461   0.00020  -0.00567   0.03467   0.02899   2.85361
   D35        0.72850  -0.00004  -0.00536   0.03342   0.02808   0.75658
   D36       -1.32341  -0.00001  -0.00413   0.02996   0.02583  -1.29759
   D37        2.79927   0.00057   0.00040   0.04216   0.04258   2.84185
   D38        0.68214   0.00019   0.00096   0.03681   0.03779   0.71993
   D39       -1.34198   0.00037   0.00055   0.03719   0.03777  -1.30421
   D40       -1.34976   0.00024   0.00120   0.03431   0.03549  -1.31427
   D41        2.81630  -0.00013   0.00176   0.02896   0.03069   2.84699
   D42        0.79218   0.00005   0.00135   0.02934   0.03067   0.82285
   D43        0.80670   0.00022   0.00067   0.03649   0.03716   0.84386
   D44       -1.31043  -0.00015   0.00123   0.03114   0.03237  -1.27806
   D45        2.94864   0.00002   0.00082   0.03152   0.03235   2.98098
   D46        0.86805  -0.00015  -0.00462  -0.00646  -0.01110   0.85695
   D47        3.00419  -0.00020  -0.00549  -0.00454  -0.01004   2.99415
   D48       -1.24261  -0.00016  -0.00550  -0.00407  -0.00958  -1.25218
   D49       -1.24415   0.00004  -0.00347  -0.00498  -0.00844  -1.25259
   D50        0.89199  -0.00002  -0.00434  -0.00306  -0.00738   0.88460
   D51        2.92837   0.00002  -0.00435  -0.00258  -0.00692   2.92146
   D52        2.87998   0.00011  -0.00448  -0.00174  -0.00622   2.87377
   D53       -1.26707   0.00006  -0.00534   0.00018  -0.00516  -1.27222
   D54        0.76932   0.00010  -0.00535   0.00066  -0.00469   0.76463
   D55        2.69834   0.00001  -0.00261   0.00490   0.00233   2.70067
   D56       -0.45874   0.00003  -0.00648   0.00136  -0.00507  -0.46381
   D57       -1.47111   0.00003  -0.00302   0.00537   0.00236  -1.46875
   D58        1.65500   0.00005  -0.00688   0.00183  -0.00505   1.64995
   D59        0.58062   0.00012  -0.00380   0.00902   0.00524   0.58586
   D60       -2.57646   0.00014  -0.00767   0.00548  -0.00217  -2.57863
   D61        3.08113  -0.00026  -0.01143   0.02508   0.01365   3.09478
   D62        0.94785  -0.00008  -0.00923   0.03096   0.02173   0.96958
   D63       -1.10555  -0.00012  -0.00877   0.02846   0.01969  -1.08586
   D64       -1.09664   0.00003  -0.01139   0.02838   0.01700  -1.07965
   D65        3.05327   0.00022  -0.00918   0.03426   0.02508   3.07834
   D66        0.99986   0.00018  -0.00872   0.03175   0.02304   1.02290
   D67        0.95229  -0.00017  -0.01197   0.03073   0.01876   0.97106
   D68       -1.18099   0.00002  -0.00976   0.03661   0.02685  -1.15414
   D69        3.04880  -0.00003  -0.00930   0.03411   0.02481   3.07360
   D70       -3.07166  -0.00001  -0.00375  -0.01154  -0.01528  -3.08694
   D71       -0.95571  -0.00004  -0.00361  -0.01254  -0.01615  -0.97186
   D72        1.09487   0.00000  -0.00353  -0.01214  -0.01567   1.07920
   D73        1.09606  -0.00010  -0.00322  -0.01330  -0.01652   1.07954
   D74       -3.07118  -0.00013  -0.00309  -0.01430  -0.01738  -3.08856
   D75       -1.02061  -0.00009  -0.00300  -0.01390  -0.01690  -1.03751
   D76       -0.96936   0.00010  -0.00233  -0.01554  -0.01788  -0.98723
   D77        1.14658   0.00007  -0.00220  -0.01654  -0.01874   1.12784
   D78       -3.08602   0.00011  -0.00211  -0.01615  -0.01826  -3.10428
   D79        0.02101  -0.00080   0.00315  -0.02984  -0.02665  -0.00564
   D80       -3.13467  -0.00049   0.00531  -0.03589  -0.03055   3.11797
   D81       -3.10485  -0.00082   0.00716  -0.02628  -0.01909  -3.12395
   D82        0.02266  -0.00051   0.00932  -0.03233  -0.02300  -0.00034
   D83        0.96086  -0.00015  -0.04496   0.01229  -0.03266   0.92820
   D84       -1.23747  -0.00051  -0.05806   0.01818  -0.03989  -1.27737
   D85        3.00325   0.00008  -0.04713   0.01270  -0.03443   2.96881
   D86       -2.16693  -0.00046  -0.04708   0.01824  -0.02883  -2.19576
   D87        1.91792  -0.00081  -0.06017   0.02413  -0.03606   1.88186
   D88       -0.12454  -0.00022  -0.04925   0.01865  -0.03060  -0.15514
   D89        0.08844   0.00044  -0.00254   0.03493   0.03239   0.12083
   D90       -3.01365   0.00038  -0.00314   0.05236   0.04920  -2.96446
   D91       -3.06585   0.00072  -0.00058   0.02937   0.02884  -3.03701
   D92        0.11524   0.00066  -0.00118   0.04680   0.04565   0.16089
   D93       -1.92815   0.00014   0.08520  -0.03616   0.04903  -1.87911
   D94        1.22604   0.00014   0.08539  -0.03850   0.04689   1.27293
   D95        0.20511  -0.00001   0.08514  -0.04410   0.04104   0.24615
   D96       -2.92389  -0.00002   0.08532  -0.04643   0.03889  -2.88500
   D97        2.24871  -0.00011   0.08462  -0.04235   0.04227   2.29098
   D98       -0.88029  -0.00012   0.08481  -0.04469   0.04012  -0.84016
   D99        1.34348   0.00022  -0.04337  -0.00513  -0.04847   1.29501
   D100      -2.83315   0.00024  -0.04576  -0.00405  -0.04978  -2.88293
   D101      -0.79036   0.00019  -0.04477  -0.00220  -0.04695  -0.83731
   D102      -2.74678  -0.00030  -0.03550  -0.01045  -0.04598  -2.79276
   D103      -0.64022  -0.00028  -0.03789  -0.00937  -0.04729  -0.68751
   D104       1.40257  -0.00033  -0.03690  -0.00752  -0.04445   1.35811
   D105      -0.70494  -0.00011  -0.04154  -0.00489  -0.04642  -0.75136
   D106       1.40162  -0.00008  -0.04393  -0.00380  -0.04773   1.35389
   D107      -2.83878  -0.00014  -0.04294  -0.00195  -0.04490  -2.88367
   D108       1.50159  -0.00065   0.11500  -0.00949   0.10554   1.60713
   D109      -1.66885  -0.00007   0.11720  -0.02550   0.09170  -1.57714
   D110      -0.70810  -0.00011   0.10519   0.00131   0.10652  -0.60158
   D111       2.40464   0.00047   0.10739  -0.01470   0.09269   2.49733
   D112      -2.74145  -0.00073   0.10787  -0.00451   0.10335  -2.63810
   D113       0.37129  -0.00015   0.11006  -0.02051   0.08951   0.46080
   D114      -1.02854   0.00001  -0.00428  -0.00235  -0.00663  -1.03517
   D115      -3.12306   0.00002  -0.00418  -0.00245  -0.00663  -3.12969
   D116       1.06899   0.00002  -0.00413  -0.00249  -0.00662   1.06237
   D117      -3.13867  -0.00001  -0.00449  -0.00112  -0.00561   3.13890
   D118       1.04999  -0.00001  -0.00439  -0.00122  -0.00561   1.04438
   D119      -1.04114  -0.00001  -0.00434  -0.00126  -0.00560  -1.04674
   D120       1.09727  -0.00003  -0.00506  -0.00062  -0.00568   1.09158
   D121      -0.99726  -0.00002  -0.00496  -0.00072  -0.00568  -1.00294
   D122      -3.08838  -0.00002  -0.00491  -0.00076  -0.00567  -3.09406
   D123      -1.00979   0.00018   0.00179  -0.01581  -0.01402  -1.02380
   D124      -3.10436   0.00019   0.00227  -0.01611  -0.01384  -3.11820
   D125       1.08530   0.00019   0.00221  -0.01574  -0.01353   1.07177
   D126      -3.10590  -0.00006   0.00393  -0.02010  -0.01616  -3.12207
   D127       1.08271  -0.00005   0.00441  -0.02040  -0.01599   1.06672
   D128      -1.01082  -0.00005   0.00435  -0.02003  -0.01568  -1.02650
   D129       1.12978  -0.00013   0.00376  -0.02137  -0.01761   1.11217
   D130      -0.96480  -0.00013   0.00424  -0.02167  -0.01743  -0.98223
   D131      -3.05832  -0.00013   0.00418  -0.02130  -0.01712  -3.07545
   D132       3.08645   0.00142   0.00725  -0.01676  -0.00959   3.07686
   D133      -0.07024   0.00047   0.00787  -0.01420  -0.00637  -0.07662
   D134      -0.02597   0.00082   0.00509  -0.00065   0.00444  -0.02153
   D135       3.10052  -0.00013   0.00571   0.00191   0.00765   3.10818
   D136      -3.10504  -0.00087  -0.00487   0.01999   0.01504  -3.09000
   D137       0.03549  -0.00065  -0.00560   0.01466   0.00899   0.04447
   D138       0.00801  -0.00028  -0.00260   0.00422   0.00165   0.00966
   D139      -3.13465  -0.00005  -0.00333  -0.00111  -0.00441  -3.13906
   D140      -3.12972  -0.00005   0.00193  -0.00533  -0.00340  -3.13312
   D141       0.00972  -0.00001   0.00148  -0.00232  -0.00084   0.00888
   D142      -0.00064  -0.00003   0.00175  -0.00301  -0.00126  -0.00190
   D143       3.13879   0.00001   0.00130   0.00000   0.00131   3.14010
   D144       3.13072   0.00002  -0.00083   0.00262   0.00179   3.13251
   D145      -0.01243   0.00002  -0.00084   0.00327   0.00243  -0.01000
   D146       0.00154   0.00001  -0.00064   0.00034  -0.00031   0.00123
   D147       3.14157   0.00001  -0.00065   0.00099   0.00034  -3.14128
   D148      -3.07285  -0.00161  -0.00802  -0.00459  -0.01262  -3.08547
   D149       0.02608  -0.00075  -0.00364  -0.00411  -0.00776   0.01832
   D150       0.08420  -0.00065  -0.00874  -0.00730  -0.01603   0.06816
   D151      -3.10005   0.00021  -0.00436  -0.00681  -0.01118  -3.11123
   D152       0.00972  -0.00033  -0.00132  -0.00299  -0.00432   0.00540
   D153      -3.14093   0.00021   0.00175  -0.00496  -0.00321   3.13904
   D154      -3.13080  -0.00056  -0.00058   0.00236   0.00175  -3.12905
   D155       0.00173  -0.00001   0.00249   0.00038   0.00286   0.00459
   D156      -0.00046   0.00003  -0.00158   0.00346   0.00188   0.00142
   D157       3.13991   0.00007  -0.00340   0.00875   0.00534  -3.13793
   D158      -3.13990  -0.00001  -0.00113   0.00045  -0.00068  -3.14058
   D159       0.00048   0.00002  -0.00296   0.00573   0.00278   0.00326
   D160      -0.00132   0.00001  -0.00064   0.00189   0.00125  -0.00007
   D161       3.14092  -0.00001  -0.00039   0.00116   0.00077  -3.14149
   D162      -3.14135   0.00001  -0.00063   0.00124   0.00060  -3.14075
   D163       0.00090  -0.00001  -0.00038   0.00050   0.00012   0.00102
   D164       3.09162   0.00091   0.00395   0.00566   0.00962   3.10125
   D165      -0.03983   0.00066   0.00233   0.00719   0.00953  -0.03031
   D166      -0.00847   0.00015  -0.00025   0.00541   0.00517  -0.00330
   D167      -3.13993  -0.00010  -0.00187   0.00694   0.00507  -3.13485
   D168      -0.00938   0.00039   0.00274  -0.00189   0.00086  -0.00852
   D169       3.12219   0.00064   0.00434  -0.00340   0.00095   3.12314
   D170       3.14123  -0.00015  -0.00032   0.00007  -0.00025   3.14098
   D171      -0.01038   0.00010   0.00129  -0.00144  -0.00016  -0.01054
   D172       0.00069  -0.00001   0.00028  -0.00121  -0.00093  -0.00024
   D173       3.14097   0.00001   0.00018  -0.00040  -0.00023   3.14074
   D174      -3.13969  -0.00004   0.00211  -0.00649  -0.00439   3.13911
   D175       0.00059  -0.00002   0.00200  -0.00568  -0.00368  -0.00309
   D176       0.00020  -0.00001   0.00082  -0.00146  -0.00063  -0.00043
   D177      -3.14007  -0.00003   0.00093  -0.00226  -0.00134  -3.14141
   D178       3.14114   0.00001   0.00057  -0.00072  -0.00015   3.14099
   D179       0.00086  -0.00001   0.00068  -0.00153  -0.00085   0.00001
   D180       3.10184   0.00057  -0.00279   0.00992   0.00713   3.10897
   D181      -0.03469   0.00021  -0.00696   0.00922   0.00225  -0.03243
   D182      -0.00181   0.00014  -0.00323   0.01003   0.00679   0.00499
   D183      -3.13833  -0.00022  -0.00740   0.00933   0.00192  -3.13642
   D184       0.00902  -0.00001  -0.00093  -0.00058  -0.00152   0.00750
   D185      -3.13213  -0.00022  -0.00133  -0.00273  -0.00406  -3.13619
   D186      -3.13768   0.00035   0.00327   0.00013   0.00340  -3.13428
   D187       0.00436   0.00014   0.00287  -0.00202   0.00085   0.00521
   D188      -0.00800  -0.00016   0.00273  -0.00592  -0.00320  -0.01120
   D189       3.12753  -0.00026   0.00382  -0.00974  -0.00593   3.12160
   D190       3.13315   0.00005   0.00312  -0.00377  -0.00065   3.13250
   D191      -0.01451  -0.00005   0.00422  -0.00759  -0.00338  -0.01789
   D192      -0.00036   0.00022  -0.00056   0.00379   0.00323   0.00287
   D193      -3.13818   0.00005  -0.00189   0.00554   0.00366  -3.13452
   D194      -3.13602   0.00033  -0.00163   0.00752   0.00588  -3.13014
   D195       0.00935   0.00016  -0.00296   0.00927   0.00631   0.01565
   D196       0.04501   0.00023  -0.02720   0.05174   0.02454   0.06955
   D197       2.14835   0.00030  -0.02746   0.05187   0.02440   2.17275
   D198      -2.04686   0.00038  -0.02845   0.05303   0.02458  -2.02228
   D199      -3.10268   0.00013  -0.02610   0.04790   0.02180  -3.08088
   D200      -0.99934   0.00019  -0.02636   0.04803   0.02167  -0.97767
   D201       1.08864   0.00028  -0.02735   0.04919   0.02184   1.11048
         Item               Value     Threshold  Converged?
 Maximum Force            0.002861     0.000450     NO 
 RMS     Force            0.000431     0.000300     NO 
 Maximum Displacement     0.505881     0.001800     NO 
 RMS     Displacement     0.109222     0.001200     NO 
 Predicted change in Energy=-2.120867D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.425504   -3.160917   -0.859589
      2          9           0       -5.520646    2.816029   -1.527141
      3          9           0       -7.009530    1.669708   -0.440778
      4          9           0       -5.380578    2.625727    0.628588
      5          8           0        4.571410    0.889896    0.359876
      6          8           0        1.812871   -1.474420   -1.727803
      7          8           0        5.003096   -0.724566    1.734915
      8          8           0       -3.323928   -4.171150   -1.231844
      9          8           0       -1.362428   -2.913624   -1.746071
     10          7           0       -1.960339   -3.391215    0.659613
     11          7           0       -4.216459   -1.517056    0.234236
     12          6           0        3.644901    1.541413   -0.529747
     13          6           0        3.141498    0.587245   -1.614890
     14          6           0        2.480376    2.053324    0.328122
     15          6           0        4.424743    2.706404   -1.145173
     16          6           0        2.735978   -0.729552   -1.044867
     17          6           0        3.275702   -1.206491    0.104684
     18          6           0        1.629917    3.102084   -0.355542
     19          6           0        2.951206   -2.521326    0.743517
     20          6           0        5.780246    2.314465   -1.691664
     21          6           0        4.284852   -0.388562    0.789929
     22          6           0        3.105698   -3.691363   -0.223938
     23          6           0        1.587453   -2.489740    1.379047
     24          6           0        0.484511    3.504896    0.507841
     25          6           0        6.521036    3.520707   -2.211339
     26          6           0        4.555801   -4.013885   -0.480822
     27          6           0        0.445863   -2.891719    0.680072
     28          6           0        1.481052   -2.094441    2.718358
     29          6           0       -0.818171    3.103918    0.194616
     30          6           0        0.704226    4.302363    1.637877
     31          6           0       -0.805978   -2.925726    1.323723
     32          6           0        0.242694   -2.113010    3.354999
     33          6           0       -0.897505   -2.528033    2.675420
     34          6           0       -1.886659    3.492841    1.001272
     35          6           0       -0.364957    4.690697    2.442363
     36          6           0       -1.662359    4.286427    2.125675
     37          6           0       -3.329126   -1.660619   -0.781096
     38          6           0       -3.153174   -0.681084   -1.769947
     39          6           0       -3.913309    0.493781   -1.711015
     40          6           0       -4.813825    0.647920   -0.660165
     41          6           0       -4.934756   -0.388348    0.293464
     42          6           0       -5.658747    1.904997   -0.508747
     43          1           0        3.951340    0.408418   -2.372507
     44          1           0        2.277585    1.067801   -2.145552
     45          1           0        2.908801    2.481243    1.272851
     46          1           0        1.841934    1.176516    0.617009
     47          1           0        3.796098    3.149830   -1.959660
     48          1           0        4.566788    3.484012   -0.348723
     49          1           0        1.249874    2.707094   -1.334681
     50          1           0        2.251254    4.010060   -0.581971
     51          1           0        3.704061   -2.685433    1.575623
     52          1           0        6.378118    1.821654   -0.879196
     53          1           0        5.664584    1.565564   -2.517661
     54          1           0        2.598321   -4.589771    0.216520
     55          1           0        2.591855   -3.460391   -1.193020
     56          1           0        5.942347    4.023199   -3.023270
     57          1           0        7.513088    3.215198   -2.622199
     58          1           0        6.692200    4.261267   -1.393402
     59          1           0        1.601046   -1.023496   -2.559454
     60          1           0        5.089432   -3.128280   -0.901331
     61          1           0        4.637239   -4.856242   -1.209391
     62          1           0        5.070193   -4.313663    0.463876
     63          1           0        0.536815   -3.170939   -0.385105
     64          1           0        2.380189   -1.775434    3.268358
     65          1           0       -1.000745    2.478870   -0.691442
     66          1           0        1.727067    4.620859    1.888667
     67          1           0        0.161914   -1.804186    4.408353
     68          1           0       -1.863192   -2.551783    3.202143
     69          1           0       -2.909151    3.171441    0.751824
     70          1           0       -0.185025    5.317165    3.328332
     71          1           0       -2.506190    4.593144    2.760631
     72          1           0       -2.598695   -3.831339    1.292823
     73          1           0       -2.423682   -0.840222   -2.581421
     74          1           0       -3.799623    1.277779   -2.476892
     75          1           0       -5.646675   -0.297109    1.135570
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0925475      0.0548784      0.0411305
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2828.9502135324 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.436244753625     A.U. after   14 cycles
             Convg  =    0.9132D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.001338029   -0.000054514   -0.000753065
      2        9           0.000221754    0.000338802    0.000233211
      3        9           0.000019173    0.000072280    0.000240163
      4        9           0.000022428    0.000265925   -0.000274896
      5        8          -0.000473841    0.001155105    0.001252883
      6        8           0.000709841    0.000196822   -0.000265752
      7        8          -0.000213749   -0.000972999   -0.000363758
      8        8           0.000294683   -0.000423326    0.000254610
      9        8          -0.000051602   -0.000138660    0.000290039
     10        7           0.001795577    0.001044739    0.000871339
     11        7          -0.000659384   -0.000277622    0.000269008
     12        6           0.001381677    0.000829197   -0.000120568
     13        6           0.000019935    0.000269459    0.000084099
     14        6           0.000415084    0.000108665    0.000768509
     15        6          -0.001332538   -0.000025092   -0.000198974
     16        6          -0.000062941   -0.000144892   -0.001703074
     17        6           0.001313997    0.000894676    0.001265366
     18        6           0.001010332   -0.000864127    0.000151814
     19        6           0.001068981   -0.001887519   -0.000276496
     20        6          -0.000812495   -0.000423096   -0.000304055
     21        6          -0.000675330    0.000460316   -0.000300183
     22        6          -0.000282130    0.000575554    0.000412579
     23        6          -0.000655158    0.001624916    0.000337407
     24        6          -0.000248202   -0.000251211   -0.000213560
     25        6           0.000160986    0.000158797    0.000114473
     26        6           0.000239651    0.000223859   -0.000123808
     27        6          -0.002535821    0.001374313   -0.000973438
     28        6           0.000191185    0.000119357   -0.000316251
     29        6           0.000204396    0.000017398   -0.000026737
     30        6           0.000054350   -0.000040606   -0.000041726
     31        6           0.001632558   -0.001293132    0.000375746
     32        6          -0.000042058    0.000206431   -0.000280796
     33        6          -0.000339266   -0.000266648    0.000527594
     34        6          -0.000143074   -0.000049178    0.000404374
     35        6           0.000145814   -0.000011203   -0.000055790
     36        6          -0.000112857    0.000037226   -0.000026610
     37        6           0.001648834   -0.000206709    0.000786638
     38        6           0.000131064   -0.000430441   -0.000302068
     39        6          -0.000316509   -0.000211413    0.000096305
     40        6          -0.000411313   -0.000157648   -0.000541872
     41        6           0.000441521    0.000820542   -0.000061228
     42        6          -0.000438210   -0.000157027   -0.000516485
     43        1          -0.000578631    0.000305396   -0.000348232
     44        1           0.000140826   -0.000085092   -0.000235984
     45        1          -0.000351386   -0.000418198    0.000771018
     46        1           0.000050301   -0.000150340    0.000297671
     47        1           0.000052241   -0.000308543   -0.000686488
     48        1          -0.000391055   -0.000449451   -0.000049380
     49        1           0.000209780   -0.000215824   -0.000432482
     50        1          -0.000463744   -0.000309830    0.000000451
     51        1          -0.000256150   -0.000048693    0.000730472
     52        1          -0.000129253    0.000168938    0.000220737
     53        1           0.000346872    0.000159279   -0.000256665
     54        1           0.000380175    0.000075276    0.000344467
     55        1           0.000322429    0.000425597   -0.000483706
     56        1           0.000126234   -0.000111553   -0.000196575
     57        1          -0.000163672    0.000194407   -0.000072796
     58        1          -0.000084440   -0.000137078    0.000199322
     59        1           0.000092581   -0.000519166    0.000282083
     60        1          -0.000234234   -0.000222338   -0.000156830
     61        1           0.000035316    0.000069392   -0.000104512
     62        1          -0.000069359    0.000115765    0.000295090
     63        1          -0.000747064   -0.000104405   -0.000539051
     64        1          -0.000020273   -0.000064591    0.000078080
     65        1          -0.000037519    0.000044253   -0.000054868
     66        1          -0.000054608    0.000025581    0.000028859
     67        1          -0.000198988   -0.000069228   -0.000012325
     68        1           0.000251837   -0.000173191    0.000001374
     69        1           0.000431395   -0.000423019    0.000006987
     70        1          -0.000032442   -0.000019668    0.000057910
     71        1           0.000033550   -0.000036167    0.000015454
     72        1          -0.000539561   -0.000179189   -0.000419498
     73        1          -0.000334395    0.000028460   -0.000071320
     74        1           0.000052787   -0.000111544   -0.000039604
     75        1           0.000181132    0.000037452    0.000135374
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002535821 RMS     0.000544217

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003142262 RMS     0.000548168
 Search for a local minimum.
 Step number  20 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
 DE=  9.70D-05 DEPred=-2.12D-04 R=-4.58D-01
 Trust test=-4.58D-01 RLast= 4.05D-01 DXMaxT set to 4.27D-01
     Eigenvalues ---    0.00068   0.00209   0.00252   0.00286   0.00339
     Eigenvalues ---    0.00390   0.00465   0.00488   0.00498   0.00554
     Eigenvalues ---    0.00679   0.00774   0.00899   0.00966   0.01202
     Eigenvalues ---    0.01377   0.01428   0.01476   0.01563   0.01626
     Eigenvalues ---    0.01709   0.01744   0.01812   0.01869   0.01960
     Eigenvalues ---    0.02013   0.02026   0.02152   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02170   0.02188   0.02192   0.02220
     Eigenvalues ---    0.02239   0.02253   0.02268   0.02294   0.02317
     Eigenvalues ---    0.02961   0.03538   0.03627   0.03726   0.03802
     Eigenvalues ---    0.03994   0.04275   0.04574   0.04791   0.04884
     Eigenvalues ---    0.04895   0.04962   0.05086   0.05169   0.05404
     Eigenvalues ---    0.05487   0.05617   0.05655   0.05691   0.05717
     Eigenvalues ---    0.05723   0.05907   0.06477   0.07884   0.08098
     Eigenvalues ---    0.08275   0.08490   0.08519   0.08883   0.09284
     Eigenvalues ---    0.09371   0.09755   0.10070   0.10282   0.10415
     Eigenvalues ---    0.12012   0.12100   0.12167   0.12314   0.12353
     Eigenvalues ---    0.12772   0.13211   0.15396   0.15805   0.15874
     Eigenvalues ---    0.15951   0.15967   0.15993   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16006   0.16011   0.16035
     Eigenvalues ---    0.16065   0.16170   0.16304   0.17435   0.18425
     Eigenvalues ---    0.19773   0.20715   0.21145   0.21884   0.21908
     Eigenvalues ---    0.21971   0.22000   0.22043   0.22141   0.22226
     Eigenvalues ---    0.22393   0.22903   0.23200   0.23442   0.23452
     Eigenvalues ---    0.23535   0.23662   0.23797   0.24453   0.24775
     Eigenvalues ---    0.24883   0.24959   0.24982   0.25002   0.25258
     Eigenvalues ---    0.25318   0.25474   0.25810   0.27117   0.27842
     Eigenvalues ---    0.28308   0.28777   0.29568   0.29894   0.30141
     Eigenvalues ---    0.30213   0.30409   0.30962   0.31373   0.31545
     Eigenvalues ---    0.32115   0.33030   0.33152   0.33727   0.33854
     Eigenvalues ---    0.33898   0.33961   0.33973   0.34012   0.34099
     Eigenvalues ---    0.34132   0.34151   0.34243   0.34262   0.34267
     Eigenvalues ---    0.34272   0.34283   0.34323   0.34345   0.34498
     Eigenvalues ---    0.34662   0.34771   0.35049   0.35157   0.35168
     Eigenvalues ---    0.35195   0.35244   0.35252   0.35272   0.35275
     Eigenvalues ---    0.35349   0.35556   0.35627   0.35997   0.37004
     Eigenvalues ---    0.37239   0.38153   0.40885   0.42108   0.42330
     Eigenvalues ---    0.42688   0.43061   0.43665   0.43933   0.45643
     Eigenvalues ---    0.45917   0.46191   0.46453   0.46467   0.46497
     Eigenvalues ---    0.46528   0.47059   0.47384   0.47675   0.49054
     Eigenvalues ---    0.49892   0.51428   0.51524   0.52038   0.52936
     Eigenvalues ---    0.53587   0.53922   0.55733   0.63638   0.72764
     Eigenvalues ---    0.81097   0.87394   0.95620   0.987691000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-2.13040045D-04.
 DIIS coeffs:      0.45764      0.80130     -0.85541      0.64918     -0.05272
 Iteration  1 RMS(Cart)=  0.07735028 RMS(Int)=  0.00053394
 Iteration  2 RMS(Cart)=  0.00192688 RMS(Int)=  0.00002396
 Iteration  3 RMS(Cart)=  0.00000098 RMS(Int)=  0.00002396
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64987   0.00003   0.00189  -0.00205  -0.00017   2.64971
    R2        2.65716  -0.00017   0.00052  -0.00010   0.00042   2.65758
    R3        3.03381   0.00023   0.00058   0.00015   0.00073   3.03454
    R4        3.31300   0.00006  -0.00074   0.00233   0.00159   3.31459
    R5        2.59531  -0.00043  -0.00019   0.00023   0.00005   2.59536
    R6        2.59423   0.00001   0.00022  -0.00011   0.00011   2.59434
    R7        2.59819  -0.00035   0.00014  -0.00052  -0.00037   2.59782
    R8        2.72168   0.00077   0.00010   0.00100   0.00112   2.72280
    R9        2.60585  -0.00044  -0.00164   0.00040  -0.00124   2.60460
   R10        2.58648   0.00059   0.00101  -0.00126  -0.00025   2.58623
   R11        1.83201  -0.00002  -0.00013  -0.00014  -0.00028   1.83173
   R12        2.33117  -0.00060  -0.00027  -0.00026  -0.00053   2.33063
   R13        2.66597   0.00055  -0.00097   0.00005  -0.00092   2.66505
   R14        1.89177  -0.00070  -0.00050   0.00012  -0.00038   1.89138
   R15        2.56256  -0.00047  -0.00115  -0.00056  -0.00172   2.56085
   R16        2.53071  -0.00037  -0.00077  -0.00050  -0.00127   2.52944
   R17        2.89158   0.00126   0.00014   0.00095   0.00109   2.89267
   R18        2.89943   0.00314   0.00291  -0.00216   0.00075   2.90018
   R19        2.89326   0.00262   0.00390  -0.00192   0.00198   2.89524
   R20        2.81774   0.00091  -0.00019   0.00098   0.00078   2.81852
   R21        2.12273   0.00071   0.00152  -0.00061   0.00091   2.12364
   R22        2.12027   0.00026   0.00071  -0.00031   0.00040   2.12068
   R23        2.86003   0.00206   0.00213  -0.00132   0.00080   2.86083
   R24        2.12052   0.00092   0.00190  -0.00001   0.00190   2.12242
   R25        2.12109   0.00007  -0.00080   0.00078  -0.00002   2.12107
   R26        2.85946   0.00050   0.00014   0.00012   0.00027   2.85973
   R27        2.11718   0.00071   0.00119  -0.00037   0.00082   2.11800
   R28        2.12052   0.00042   0.00075   0.00065   0.00140   2.12192
   R29        2.56352   0.00213   0.00069  -0.00057   0.00011   2.56363
   R30        2.82967   0.00036  -0.00041   0.00035  -0.00006   2.82961
   R31        2.77536   0.00118   0.00124  -0.00023   0.00099   2.77635
   R32        2.81540   0.00062  -0.00039   0.00074   0.00036   2.81576
   R33        2.12051   0.00041   0.00026   0.00016   0.00042   2.12093
   R34        2.12268   0.00054   0.00131  -0.00087   0.00044   2.12313
   R35        2.88381   0.00099   0.00018  -0.00051  -0.00033   2.88349
   R36        2.84385  -0.00234  -0.00307   0.00314   0.00006   2.84391
   R37        2.14309   0.00068   0.00195  -0.00079   0.00117   2.14426
   R38        2.84957  -0.00010  -0.00026   0.00032   0.00005   2.84963
   R39        2.12156   0.00030   0.00040  -0.00009   0.00031   2.12188
   R40        2.11826   0.00041   0.00065  -0.00045   0.00020   2.11846
   R41        2.84892   0.00015  -0.00049  -0.00038  -0.00087   2.84806
   R42        2.12001   0.00047   0.00081   0.00028   0.00109   2.12110
   R43        2.11827   0.00041   0.00064   0.00027   0.00091   2.11918
   R44        2.64115  -0.00103  -0.00027   0.00226   0.00199   2.64314
   R45        2.64652  -0.00049  -0.00055  -0.00125  -0.00181   2.64471
   R46        2.64283   0.00056   0.00027  -0.00005   0.00022   2.64305
   R47        2.64643   0.00009   0.00041  -0.00002   0.00039   2.64683
   R48        2.10991   0.00025   0.00024  -0.00019   0.00005   2.10996
   R49        2.10966   0.00026   0.00029  -0.00012   0.00018   2.10983
   R50        2.11003   0.00025   0.00030  -0.00017   0.00013   2.11016
   R51        2.10930   0.00035   0.00044  -0.00032   0.00012   2.10942
   R52        2.11025   0.00012  -0.00003   0.00004   0.00000   2.11025
   R53        2.11017   0.00032   0.00035  -0.00028   0.00007   2.11024
   R54        2.66079   0.00248   0.00355  -0.00021   0.00334   2.66413
   R55        2.08799   0.00044   0.00116   0.00025   0.00141   2.08940
   R56        2.63153   0.00003  -0.00019   0.00146   0.00127   2.63280
   R57        2.08103   0.00005   0.00032  -0.00040  -0.00008   2.08095
   R58        2.63454   0.00073   0.00042   0.00034   0.00076   2.63530
   R59        2.07794   0.00005   0.00002   0.00003   0.00005   2.07799
   R60        2.63287  -0.00001   0.00017   0.00008   0.00025   2.63311
   R61        2.07916   0.00006   0.00018   0.00007   0.00025   2.07941
   R62        2.66821   0.00059  -0.00009  -0.00086  -0.00094   2.66727
   R63        2.62810   0.00034  -0.00001  -0.00045  -0.00046   2.62764
   R64        2.07994   0.00003   0.00011   0.00009   0.00020   2.08014
   R65        2.07917   0.00027   0.00047  -0.00015   0.00032   2.07950
   R66        2.63505  -0.00010   0.00019  -0.00006   0.00013   2.63518
   R67        2.07957   0.00046   0.00096  -0.00095   0.00001   2.07958
   R68        2.63681  -0.00022   0.00007   0.00002   0.00010   2.63691
   R69        2.07851   0.00007   0.00017   0.00013   0.00030   2.07881
   R70        2.07809   0.00005   0.00015   0.00017   0.00032   2.07841
   R71        2.65119   0.00066   0.00139  -0.00030   0.00109   2.65228
   R72        2.64669  -0.00053  -0.00060  -0.00020  -0.00079   2.64590
   R73        2.08382   0.00024   0.00057  -0.00009   0.00048   2.08430
   R74        2.63139  -0.00064  -0.00034  -0.00031  -0.00065   2.63074
   R75        2.08225   0.00007   0.00003   0.00011   0.00014   2.08240
   R76        2.67106   0.00082   0.00086  -0.00021   0.00065   2.67171
   R77        2.87652  -0.00055  -0.00007  -0.00075  -0.00082   2.87570
   R78        2.09094   0.00018   0.00012  -0.00006   0.00007   2.09101
    A1        2.03056   0.00056   0.00232   0.00172   0.00404   2.03460
    A2        1.91082  -0.00042  -0.00321   0.00002  -0.00317   1.90764
    A3        1.87358  -0.00094  -0.00327  -0.00426  -0.00752   1.86606
    A4        1.98533  -0.00053   0.00189  -0.00057   0.00132   1.98664
    A5        1.84149  -0.00048   0.00157  -0.00190  -0.00033   1.84116
    A6        1.80260   0.00196   0.00033   0.00503   0.00536   1.80796
    A7        2.06957   0.00020   0.00238  -0.00314  -0.00064   2.06893
    A8        1.89892  -0.00035  -0.00089   0.00126   0.00036   1.89929
    A9        2.25908  -0.00118   0.00150  -0.00549  -0.00422   2.25486
   A10        2.06788   0.00064  -0.00226   0.00104  -0.00144   2.06643
   A11        1.94881   0.00054   0.00036   0.00198   0.00211   1.95092
   A12        2.06385  -0.00052  -0.00119  -0.00043  -0.00161   2.06223
   A13        1.94722  -0.00058   0.00209  -0.00423  -0.00210   1.94512
   A14        1.86902  -0.00056  -0.00108   0.00116   0.00007   1.86909
   A15        1.83883   0.00054  -0.00247   0.00049  -0.00201   1.83682
   A16        1.93357   0.00178   0.00302   0.00528   0.00830   1.94187
   A17        1.93584  -0.00071  -0.00241   0.00046  -0.00197   1.93387
   A18        1.93635  -0.00055   0.00063  -0.00351  -0.00287   1.93348
   A19        1.94879   0.00071   0.00567  -0.00122   0.00454   1.95333
   A20        1.91813  -0.00037  -0.00186  -0.00240  -0.00430   1.91384
   A21        1.89826  -0.00009  -0.00084   0.00261   0.00176   1.90002
   A22        1.88948  -0.00030  -0.00246   0.00048  -0.00200   1.88748
   A23        1.92799  -0.00008  -0.00032   0.00085   0.00049   1.92848
   A24        1.88001   0.00010  -0.00043  -0.00035  -0.00076   1.87924
   A25        1.98791   0.00163   0.00153   0.00062   0.00214   1.99006
   A26        1.88408  -0.00066   0.00018  -0.00321  -0.00303   1.88104
   A27        1.89124  -0.00007   0.00069   0.00209   0.00278   1.89402
   A28        1.90773  -0.00075  -0.00204  -0.00165  -0.00369   1.90404
   A29        1.91553  -0.00039   0.00023   0.00216   0.00238   1.91791
   A30        1.87379   0.00016  -0.00070  -0.00011  -0.00081   1.87298
   A31        1.98708   0.00025   0.00092   0.00043   0.00135   1.98843
   A32        1.88344   0.00001  -0.00072  -0.00053  -0.00125   1.88220
   A33        1.88228   0.00023   0.00171  -0.00050   0.00121   1.88348
   A34        1.92049  -0.00026  -0.00158  -0.00031  -0.00189   1.91860
   A35        1.89910  -0.00021  -0.00008   0.00063   0.00055   1.89965
   A36        1.88888  -0.00002  -0.00025   0.00026   0.00001   1.88889
   A37        2.06380  -0.00001  -0.00116   0.00137   0.00018   2.06398
   A38        2.09419   0.00041   0.00039  -0.00084  -0.00048   2.09372
   A39        2.12496  -0.00039   0.00087  -0.00062   0.00032   2.12528
   A40        2.19447   0.00134   0.00458  -0.00115   0.00339   2.19786
   A41        2.06344  -0.00076  -0.00182  -0.00090  -0.00269   2.06076
   A42        2.02514  -0.00057  -0.00275   0.00189  -0.00090   2.02424
   A43        1.93648   0.00053   0.00237  -0.00091   0.00146   1.93795
   A44        1.91830   0.00029   0.00177   0.00067   0.00244   1.92075
   A45        1.91810  -0.00036  -0.00266  -0.00005  -0.00271   1.91539
   A46        1.91820  -0.00003   0.00008   0.00169   0.00178   1.91998
   A47        1.90026  -0.00050  -0.00120  -0.00149  -0.00270   1.89756
   A48        1.87128   0.00005  -0.00051   0.00010  -0.00041   1.87087
   A49        1.96149   0.00190   0.00505  -0.00450   0.00056   1.96205
   A50        1.93705  -0.00090   0.00142   0.00249   0.00392   1.94097
   A51        1.87154  -0.00026  -0.00173   0.00043  -0.00130   1.87025
   A52        1.95580  -0.00102  -0.00462  -0.00085  -0.00547   1.95033
   A53        1.86189  -0.00051   0.00013   0.00257   0.00270   1.86459
   A54        1.87000   0.00081  -0.00049   0.00015  -0.00034   1.86967
   A55        1.93622   0.00020   0.00064  -0.00031   0.00033   1.93655
   A56        1.90645   0.00001   0.00017  -0.00019  -0.00002   1.90643
   A57        1.92490  -0.00023  -0.00153  -0.00040  -0.00193   1.92297
   A58        1.91657  -0.00009   0.00021   0.00010   0.00031   1.91688
   A59        1.90835   0.00005  -0.00001   0.00006   0.00005   1.90840
   A60        1.87020   0.00006   0.00051   0.00079   0.00130   1.87150
   A61        1.95028  -0.00138  -0.00443  -0.00099  -0.00545   1.94482
   A62        2.11019   0.00085   0.00358  -0.00049   0.00316   2.11335
   A63        2.22156   0.00052   0.00111   0.00141   0.00249   2.22405
   A64        1.94919   0.00011   0.00141   0.00039   0.00180   1.95099
   A65        1.89580  -0.00032  -0.00320   0.00058  -0.00262   1.89318
   A66        1.92164   0.00044   0.00226  -0.00195   0.00031   1.92195
   A67        1.90773   0.00013   0.00165   0.00115   0.00280   1.91053
   A68        1.91527  -0.00030  -0.00056  -0.00081  -0.00136   1.91390
   A69        1.87247  -0.00007  -0.00171   0.00069  -0.00103   1.87144
   A70        2.12111  -0.00235  -0.00299  -0.00045  -0.00343   2.11768
   A71        2.06990   0.00176   0.00137   0.00252   0.00390   2.07379
   A72        2.09139   0.00061   0.00180  -0.00226  -0.00045   2.09094
   A73        2.10460   0.00121   0.00096   0.00027   0.00122   2.10582
   A74        2.09551  -0.00091  -0.00064  -0.00045  -0.00109   2.09441
   A75        2.08304  -0.00030  -0.00034   0.00015  -0.00018   2.08285
   A76        1.93479  -0.00006  -0.00024  -0.00025  -0.00049   1.93430
   A77        1.92248  -0.00003  -0.00008  -0.00021  -0.00029   1.92219
   A78        1.93200  -0.00003   0.00003  -0.00026  -0.00023   1.93178
   A79        1.89242   0.00004   0.00005   0.00012   0.00017   1.89259
   A80        1.88984   0.00006   0.00020   0.00037   0.00057   1.89041
   A81        1.89112   0.00004   0.00004   0.00027   0.00031   1.89143
   A82        1.93297  -0.00007  -0.00045  -0.00093  -0.00137   1.93160
   A83        1.92058   0.00000   0.00012  -0.00013  -0.00001   1.92057
   A84        1.93517  -0.00003  -0.00030  -0.00067  -0.00097   1.93420
   A85        1.89424   0.00003   0.00003   0.00050   0.00054   1.89478
   A86        1.88756   0.00005   0.00040   0.00096   0.00137   1.88893
   A87        1.89216   0.00003   0.00021   0.00033   0.00054   1.89270
   A88        2.09963  -0.00012  -0.00097   0.00152   0.00052   2.10015
   A89        2.08010  -0.00066  -0.00373   0.00121  -0.00256   2.07755
   A90        2.10339   0.00077   0.00478  -0.00266   0.00209   2.10548
   A91        2.09556  -0.00008  -0.00119   0.00068  -0.00051   2.09505
   A92        2.09135   0.00013   0.00020   0.00086   0.00107   2.09242
   A93        2.09625  -0.00004   0.00100  -0.00155  -0.00055   2.09570
   A94        2.09939  -0.00012   0.00030  -0.00039  -0.00009   2.09929
   A95        2.09221   0.00000  -0.00052   0.00065   0.00013   2.09234
   A96        2.09158   0.00013   0.00022  -0.00026  -0.00004   2.09154
   A97        2.09931   0.00028   0.00013   0.00010   0.00023   2.09954
   A98        2.08820  -0.00014  -0.00007   0.00030   0.00023   2.08843
   A99        2.09568  -0.00014  -0.00006  -0.00040  -0.00046   2.09521
   A100       2.11795  -0.00003   0.00291  -0.00327  -0.00036   2.11759
   A101       2.08351   0.00063  -0.00189   0.00285   0.00095   2.08446
   A102       2.08111  -0.00061  -0.00111   0.00027  -0.00084   2.08027
   A103       2.10558   0.00036   0.00078   0.00101   0.00179   2.10737
   A104       2.09330  -0.00037  -0.00091  -0.00078  -0.00169   2.09161
   A105       2.08427   0.00000   0.00013  -0.00024  -0.00010   2.08417
   A106       2.09290  -0.00016   0.00066  -0.00108  -0.00042   2.09248
   A107       2.10495  -0.00003  -0.00072  -0.00025  -0.00098   2.10397
   A108       2.08529   0.00019   0.00010   0.00132   0.00141   2.08670
   A109       2.09677   0.00002  -0.00024   0.00034   0.00010   2.09687
   A110       2.09380   0.00033   0.00028   0.00003   0.00031   2.09410
   A111       2.09262  -0.00035  -0.00004  -0.00037  -0.00041   2.09221
   A112       2.09640   0.00007   0.00003  -0.00006  -0.00003   2.09637
   A113       2.09246  -0.00005  -0.00014   0.00010  -0.00004   2.09242
   A114       2.09433  -0.00002   0.00011  -0.00004   0.00007   2.09440
   A115       2.09148   0.00005   0.00011  -0.00014  -0.00003   2.09145
   A116       2.09543  -0.00003  -0.00012   0.00021   0.00009   2.09552
   A117       2.09627  -0.00001   0.00001  -0.00007  -0.00006   2.09621
   A118       2.05036   0.00093   0.00071   0.00040   0.00110   2.05146
   A119       2.09589  -0.00128  -0.00173  -0.00080  -0.00254   2.09335
   A120       2.13636   0.00036   0.00101   0.00027   0.00127   2.13763
   A121       2.08054   0.00016   0.00013   0.00014   0.00028   2.08082
   A122       2.09542  -0.00003  -0.00010   0.00069   0.00059   2.09601
   A123       2.10722  -0.00014  -0.00005  -0.00083  -0.00087   2.10635
   A124       2.06644  -0.00044  -0.00113  -0.00036  -0.00149   2.06495
   A125       2.10785   0.00032   0.00117   0.00003   0.00120   2.10905
   A126       2.10889   0.00012  -0.00004   0.00033   0.00029   2.10919
   A127       2.07525   0.00037   0.00070   0.00001   0.00071   2.07596
   A128       2.12404  -0.00058  -0.00093  -0.00115  -0.00207   2.12197
   A129       2.08386   0.00021   0.00024   0.00112   0.00136   2.08522
   A130       2.14383   0.00007   0.00053   0.00037   0.00090   2.14473
   A131       2.03561  -0.00015  -0.00098  -0.00091  -0.00189   2.03372
   A132       2.10374   0.00008   0.00045   0.00054   0.00099   2.10473
   A133       1.82280   0.00017   0.00011   0.00033   0.00044   1.82324
   A134       1.81865   0.00018   0.00037   0.00022   0.00059   1.81923
   A135       2.00230  -0.00011   0.00014  -0.00015  -0.00001   2.00229
   A136       1.82137   0.00007  -0.00008  -0.00006  -0.00014   1.82124
   A137       1.99276  -0.00005  -0.00037   0.00000  -0.00038   1.99238
   A138       1.98547  -0.00020  -0.00011  -0.00027  -0.00038   1.98509
    D1        2.75756   0.00008  -0.00679   0.01249   0.00568   2.76324
    D2       -0.52655   0.00013  -0.01376  -0.01099  -0.02473  -0.55127
    D3        0.45269   0.00014  -0.00876   0.01056   0.00178   0.45447
    D4       -2.83142   0.00020  -0.01574  -0.01292  -0.02863  -2.86005
    D5       -1.53404  -0.00020  -0.01168   0.01012  -0.00158  -1.53562
    D6        1.46504  -0.00015  -0.01866  -0.01336  -0.03199   1.43305
    D7        1.23158   0.00005  -0.00856   0.02073   0.01217   1.24375
    D8       -1.87422   0.00008  -0.00813   0.02500   0.01686  -1.85735
    D9       -2.87534  -0.00008  -0.00671   0.01932   0.01261  -2.86273
   D10        0.30204  -0.00005  -0.00628   0.02359   0.01730   0.31935
   D11       -0.78674   0.00001  -0.00376   0.02014   0.01639  -0.77035
   D12        2.39064   0.00004  -0.00334   0.02442   0.02109   2.41173
   D13       -0.74349  -0.00020   0.01334  -0.01402  -0.00069  -0.74418
   D14        1.37498   0.00127   0.01763  -0.00930   0.00832   1.38331
   D15       -2.84557   0.00064   0.01664  -0.01254   0.00407  -2.84150
   D16       -2.90903   0.00056   0.01006  -0.00202   0.00810  -2.90093
   D17        0.28078   0.00079   0.00436  -0.00057   0.00380   0.28458
   D18        0.07104  -0.00026   0.00776  -0.01909  -0.01134   0.05971
   D19       -3.04807  -0.00072   0.00202  -0.01449  -0.01247  -3.06054
   D20       -0.68949   0.00031   0.02736  -0.03338  -0.00604  -0.69553
   D21        2.48996   0.00029   0.02967  -0.02845   0.00121   2.49117
   D22        2.58684   0.00025   0.03410  -0.01117   0.02295   2.60979
   D23       -0.51690   0.00022   0.03641  -0.00623   0.03020  -0.48670
   D24       -3.11829   0.00031   0.00823   0.00352   0.01176  -3.10653
   D25       -0.01338   0.00024   0.00774  -0.00088   0.00685  -0.00653
   D26        0.00942  -0.00018  -0.00335  -0.00252  -0.00586   0.00356
   D27       -3.13622  -0.00016  -0.00265  -0.00329  -0.00594   3.14102
   D28        0.80940  -0.00020  -0.01655   0.01027  -0.00628   0.80312
   D29       -1.28762  -0.00004  -0.01589   0.01206  -0.00383  -1.29145
   D30        2.94139   0.00010  -0.01381   0.01233  -0.00147   2.93992
   D31       -1.27116  -0.00029  -0.01860   0.00807  -0.01053  -1.28168
   D32        2.91500  -0.00014  -0.01794   0.00987  -0.00808   2.90693
   D33        0.86084   0.00001  -0.01587   0.01013  -0.00572   0.85511
   D34        2.85361  -0.00034  -0.01985   0.00850  -0.01136   2.84225
   D35        0.75658  -0.00019  -0.01919   0.01029  -0.00890   0.74768
   D36       -1.29759  -0.00005  -0.01712   0.01056  -0.00655  -1.30414
   D37        2.84185  -0.00037  -0.01891  -0.00058  -0.01951   2.82234
   D38        0.71993  -0.00002  -0.01743   0.00342  -0.01404   0.70589
   D39       -1.30421   0.00018  -0.01706   0.00415  -0.01293  -1.31715
   D40       -1.31427  -0.00038  -0.01521  -0.00187  -0.01705  -1.33132
   D41        2.84699  -0.00002  -0.01373   0.00213  -0.01157   2.83542
   D42        0.82285   0.00017  -0.01336   0.00287  -0.01047   0.81238
   D43        0.84386  -0.00042  -0.01570  -0.00001  -0.01571   0.82815
   D44       -1.27806  -0.00006  -0.01422   0.00399  -0.01023  -1.28829
   D45        2.98098   0.00013  -0.01385   0.00472  -0.00913   2.97185
   D46        0.85695   0.00001   0.00406  -0.00598  -0.00192   0.85504
   D47        2.99415  -0.00015   0.00213  -0.00647  -0.00434   2.98981
   D48       -1.25218  -0.00004   0.00235  -0.00670  -0.00434  -1.25653
   D49       -1.25259   0.00077   0.00435  -0.00144   0.00290  -1.24969
   D50        0.88460   0.00061   0.00242  -0.00194   0.00048   0.88508
   D51        2.92146   0.00071   0.00265  -0.00217   0.00047   2.92193
   D52        2.87377  -0.00062   0.00173  -0.00606  -0.00433   2.86944
   D53       -1.27222  -0.00078  -0.00020  -0.00656  -0.00675  -1.27898
   D54        0.76463  -0.00067   0.00003  -0.00679  -0.00676   0.75787
   D55        2.70067  -0.00013  -0.00214   0.01432   0.01220   2.71287
   D56       -0.46381   0.00035   0.00370   0.00963   0.01334  -0.45048
   D57       -1.46875  -0.00034  -0.00256   0.01089   0.00836  -1.46040
   D58        1.64995   0.00015   0.00329   0.00620   0.00950   1.65944
   D59        0.58586  -0.00044  -0.00472   0.01123   0.00652   0.59238
   D60       -2.57863   0.00005   0.00113   0.00655   0.00767  -2.57096
   D61        3.09478   0.00091  -0.01904   0.03784   0.01880   3.11358
   D62        0.96958   0.00040  -0.02193   0.03586   0.01393   0.98351
   D63       -1.08586   0.00039  -0.02077   0.03536   0.01460  -1.07127
   D64       -1.07965   0.00063  -0.01927   0.03295   0.01368  -1.06597
   D65        3.07834   0.00012  -0.02216   0.03096   0.00881   3.08715
   D66        1.02290   0.00011  -0.02100   0.03046   0.00947   1.03237
   D67        0.97106   0.00015  -0.02118   0.03310   0.01192   0.98297
   D68       -1.15414  -0.00036  -0.02407   0.03112   0.00704  -1.14710
   D69        3.07360  -0.00037  -0.02291   0.03062   0.00771   3.08131
   D70       -3.08694  -0.00010   0.00848  -0.00444   0.00403  -3.08290
   D71       -0.97186  -0.00008   0.00926  -0.00464   0.00461  -0.96724
   D72        1.07920  -0.00014   0.00909  -0.00404   0.00505   1.08425
   D73        1.07954  -0.00009   0.00993  -0.00383   0.00610   1.08564
   D74       -3.08856  -0.00008   0.01071  -0.00403   0.00668  -3.08188
   D75       -1.03751  -0.00013   0.01055  -0.00343   0.00712  -1.03039
   D76       -0.98723   0.00021   0.01121  -0.00435   0.00686  -0.98038
   D77        1.12784   0.00023   0.01199  -0.00455   0.00744   1.13528
   D78       -3.10428   0.00017   0.01182  -0.00395   0.00787  -3.09641
   D79       -0.00564   0.00023   0.01779  -0.01892  -0.00109  -0.00673
   D80        3.11797   0.00033   0.01801  -0.02980  -0.01177   3.10620
   D81       -3.12395  -0.00026   0.01186  -0.01418  -0.00226  -3.12621
   D82       -0.00034  -0.00016   0.01208  -0.02505  -0.01294  -0.01328
   D83        0.92820   0.00064   0.00326   0.02051   0.02376   0.95196
   D84       -1.27737   0.00124   0.00435   0.02317   0.02750  -1.24986
   D85        2.96881   0.00091   0.00517   0.02140   0.02655   2.99536
   D86       -2.19576   0.00055   0.00304   0.03120   0.03425  -2.16150
   D87        1.88186   0.00115   0.00413   0.03386   0.03800   1.91986
   D88       -0.15514   0.00082   0.00495   0.03209   0.03704  -0.11810
   D89        0.12083  -0.00042  -0.01722   0.02095   0.00374   0.12458
   D90       -2.96446  -0.00011  -0.02378   0.02272  -0.00107  -2.96553
   D91       -3.03701  -0.00032  -0.01701   0.01110  -0.00582  -3.04283
   D92        0.16089   0.00000  -0.02357   0.01287  -0.01064   0.15025
   D93       -1.87911  -0.00050  -0.00439  -0.03286  -0.03725  -1.91636
   D94        1.27293  -0.00042  -0.00219  -0.03039  -0.03258   1.24034
   D95        0.24615   0.00020  -0.00052  -0.03147  -0.03199   0.21415
   D96       -2.88500   0.00028   0.00168  -0.02901  -0.02732  -2.91232
   D97        2.29098  -0.00006  -0.00179  -0.03126  -0.03305   2.25794
   D98       -0.84016   0.00002   0.00041  -0.02879  -0.02838  -0.86854
   D99        1.29501   0.00029   0.01143   0.01288   0.02432   1.31932
   D100      -2.88293   0.00031   0.01225   0.01495   0.02720  -2.85573
   D101      -0.83731   0.00029   0.00959   0.01502   0.02461  -0.81270
   D102      -2.79276  -0.00022   0.01369   0.01197   0.02566  -2.76710
   D103      -0.68751  -0.00021   0.01451   0.01403   0.02854  -0.65897
   D104       1.35811  -0.00023   0.01185   0.01410   0.02594   1.38406
   D105      -0.75136  -0.00011   0.01067   0.01325   0.02391  -0.72744
   D106       1.35389  -0.00010   0.01149   0.01531   0.02679   1.38068
   D107      -2.88367  -0.00012   0.00883   0.01538   0.02420  -2.85947
   D108       1.60713   0.00012  -0.03409  -0.01767  -0.05176   1.55537
   D109      -1.57714   0.00061  -0.02859  -0.02276  -0.05134  -1.62848
   D110      -0.60158  -0.00090  -0.03834  -0.01299  -0.05133  -0.65291
   D111       2.49733  -0.00041  -0.03285  -0.01808  -0.05091   2.44641
   D112      -2.63810  -0.00021  -0.03565  -0.01573  -0.05139  -2.68950
   D113       0.46080   0.00028  -0.03015  -0.02082  -0.05097   0.40983
   D114      -1.03517   0.00006   0.00264  -0.00062   0.00202  -1.03315
   D115      -3.12969   0.00007   0.00278  -0.00047   0.00231  -3.12738
   D116       1.06237   0.00007   0.00276  -0.00050   0.00226   1.06463
   D117       3.13890  -0.00002   0.00187  -0.00025   0.00163   3.14053
   D118       1.04438  -0.00001   0.00202  -0.00009   0.00192   1.04630
   D119      -1.04674  -0.00001   0.00200  -0.00012   0.00187  -1.04487
   D120       1.09158  -0.00007   0.00113  -0.00129  -0.00016   1.09143
   D121      -1.00294  -0.00006   0.00128  -0.00114   0.00014  -1.00280
   D122      -3.09406  -0.00006   0.00126  -0.00117   0.00009  -3.09397
   D123      -1.02380  -0.00022   0.01095  -0.00324   0.00770  -1.01610
   D124      -3.11820  -0.00020   0.01111  -0.00319   0.00792  -3.11028
   D125       1.07177  -0.00022   0.01096  -0.00309   0.00788   1.07965
   D126      -3.12207   0.00003   0.01296  -0.00499   0.00797  -3.11410
   D127       1.06672   0.00005   0.01312  -0.00494   0.00819   1.07490
   D128      -1.02650   0.00003   0.01297  -0.00483   0.00814  -1.01835
   D129       1.11217   0.00021   0.01439  -0.00602   0.00837   1.12053
   D130      -0.98223   0.00023   0.01456  -0.00597   0.00858  -0.97365
   D131      -3.07545   0.00021   0.01440  -0.00587   0.00854  -3.06691
   D132       3.07686   0.00068   0.00576   0.00369   0.00944   3.08630
   D133      -0.07662   0.00024   0.00855   0.01055   0.01910  -0.05752
   D134      -0.02153   0.00016   0.00018   0.00873   0.00891  -0.01262
   D135       3.10818  -0.00028   0.00298   0.01559   0.01857   3.12675
   D136      -3.09000  -0.00056  -0.00822  -0.00067  -0.00890  -3.09890
   D137       0.04447  -0.00031  -0.00469  -0.00194  -0.00663   0.03784
   D138       0.00966  -0.00015  -0.00294  -0.00563  -0.00856   0.00109
   D139      -3.13906   0.00009   0.00060  -0.00690  -0.00629   3.13783
   D140      -3.13312   0.00013   0.00302   0.00146   0.00447  -3.12865
   D141       0.00888   0.00003   0.00096  -0.00087   0.00009   0.00897
   D142      -0.00190   0.00005   0.00083  -0.00100  -0.00017  -0.00207
   D143       3.14010  -0.00005  -0.00123  -0.00333  -0.00456   3.13554
   D144       3.13251  -0.00007  -0.00180  -0.00162  -0.00343   3.12908
   D145      -0.01000  -0.00008  -0.00212  -0.00063  -0.00275  -0.01275
   D146       0.00123  -0.00001   0.00036   0.00081   0.00118   0.00241
   D147      -3.14128  -0.00001   0.00004   0.00181   0.00185  -3.13943
   D148      -3.08547  -0.00009   0.00426  -0.00223   0.00202  -3.08345
   D149       0.01832  -0.00004   0.00194  -0.00711  -0.00517   0.01314
   D150       0.06816   0.00036   0.00145  -0.00921  -0.00776   0.06040
   D151      -3.11123   0.00041  -0.00088  -0.01409  -0.01496  -3.12619
   D152       0.00540   0.00003   0.00358   0.00094   0.00452   0.00993
   D153       3.13904   0.00018   0.00434  -0.00065   0.00370  -3.14044
   D154      -3.12905  -0.00022   0.00003   0.00221   0.00225  -3.12680
   D155       0.00459  -0.00007   0.00079   0.00062   0.00142   0.00601
   D156       0.00142  -0.00005  -0.00132   0.00069  -0.00064   0.00078
   D157      -3.13793  -0.00015  -0.00381   0.00054  -0.00327  -3.14120
   D158      -3.14058   0.00005   0.00073   0.00301   0.00374  -3.13684
   D159       0.00326  -0.00005  -0.00175   0.00287   0.00112   0.00437
   D160      -0.00007  -0.00004  -0.00105  -0.00032  -0.00137  -0.00144
   D161      -3.14149   0.00000  -0.00077   0.00115   0.00038  -3.14112
   D162      -3.14075  -0.00004  -0.00073  -0.00131  -0.00204   3.14039
   D163       0.00102   0.00000  -0.00045   0.00015  -0.00030   0.00072
   D164       3.10125  -0.00006  -0.00351  -0.00247  -0.00600   3.09525
   D165      -0.03031  -0.00005  -0.00705  -0.00008  -0.00714  -0.03744
   D166      -0.00330  -0.00010  -0.00136   0.00244   0.00109  -0.00221
   D167      -3.13485  -0.00009  -0.00490   0.00484  -0.00006  -3.13491
   D168      -0.00852   0.00011  -0.00140   0.00062  -0.00078  -0.00930
   D169       3.12314   0.00010   0.00209  -0.00175   0.00034   3.12348
   D170       3.14098  -0.00004  -0.00216   0.00221   0.00005   3.14103
   D171      -0.01054  -0.00005   0.00134  -0.00017   0.00117  -0.00937
   D172      -0.00024   0.00001   0.00063  -0.00018   0.00045   0.00021
   D173       3.14074  -0.00002   0.00023  -0.00128  -0.00105   3.13969
   D174       3.13911   0.00011   0.00311  -0.00004   0.00308  -3.14100
   D175      -0.00309   0.00008   0.00271  -0.00113   0.00158  -0.00152
   D176      -0.00043   0.00003   0.00055   0.00000   0.00055   0.00012
   D177      -3.14141   0.00006   0.00096   0.00110   0.00205  -3.13936
   D178       3.14099   0.00000   0.00028  -0.00147  -0.00120   3.13979
   D179       0.00001   0.00003   0.00068  -0.00037   0.00030   0.00031
   D180       3.10897  -0.00015  -0.00742  -0.00099  -0.00841   3.10056
   D181      -0.03243  -0.00019  -0.00542  -0.00137  -0.00679  -0.03922
   D182       0.00499  -0.00013  -0.00697   0.00351  -0.00346   0.00152
   D183      -3.13642  -0.00017  -0.00497   0.00312  -0.00184  -3.13826
   D184       0.00750  -0.00004   0.00161  -0.00268  -0.00106   0.00644
   D185      -3.13619   0.00004   0.00205   0.00044   0.00250  -3.13369
   D186      -3.13428   0.00000  -0.00040  -0.00229  -0.00269  -3.13697
   D187       0.00521   0.00008   0.00004   0.00083   0.00087   0.00608
   D188      -0.01120   0.00010   0.00249  -0.00048   0.00201  -0.00919
   D189       3.12160   0.00010   0.00328  -0.00225   0.00103   3.12263
   D190       3.13250   0.00002   0.00205  -0.00360  -0.00155   3.13094
   D191      -0.01789   0.00002   0.00284  -0.00537  -0.00253  -0.02042
   D192       0.00287   0.00001  -0.00173   0.00322   0.00150   0.00436
   D193      -3.13452   0.00000  -0.00245   0.00403   0.00158  -3.13294
   D194      -3.13014   0.00001  -0.00249   0.00496   0.00247  -3.12767
   D195       0.01565   0.00000  -0.00322   0.00577   0.00256   0.01821
   D196       0.06955   0.00015  -0.01611   0.03711   0.02100   0.09054
   D197       2.17275   0.00025  -0.01614   0.03743   0.02128   2.19403
   D198      -2.02228   0.00014  -0.01662   0.03714   0.02052  -2.00176
   D199      -3.08088   0.00015  -0.01531   0.03532   0.02001  -3.06087
   D200      -0.97767   0.00025  -0.01535   0.03564   0.02029  -0.95738
   D201       1.11048   0.00015  -0.01582   0.03536   0.01953   1.13001
         Item               Value     Threshold  Converged?
 Maximum Force            0.003142     0.000450     NO 
 RMS     Force            0.000548     0.000300     NO 
 Maximum Displacement     0.363894     0.001800     NO 
 RMS     Displacement     0.076868     0.001200     NO 
 Predicted change in Energy=-3.080923D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.374531   -3.160158   -0.885705
      2          9           0       -5.585287    2.753240   -1.542070
      3          9           0       -7.039384    1.583298   -0.433137
      4          9           0       -5.419970    2.579215    0.613608
      5          8           0        4.546707    0.916202    0.308231
      6          8           0        1.776691   -1.515515   -1.686882
      7          8           0        5.020941   -0.663942    1.701494
      8          8           0       -3.262566   -4.167839   -1.288242
      9          8           0       -1.302629   -2.882979   -1.752863
     10          7           0       -1.928104   -3.422286    0.634368
     11          7           0       -4.190947   -1.551028    0.219863
     12          6           0        3.592564    1.547501   -0.567615
     13          6           0        3.070869    0.570509   -1.624245
     14          6           0        2.452223    2.075608    0.313325
     15          6           0        4.352590    2.704409   -1.224305
     16          6           0        2.697630   -0.745460   -1.029709
     17          6           0        3.263162   -1.196974    0.117769
     18          6           0        1.593832    3.128251   -0.355227
     19          6           0        2.973052   -2.505989    0.784410
     20          6           0        5.696150    2.309175   -1.797643
     21          6           0        4.279978   -0.356677    0.764672
     22          6           0        3.163159   -3.692591   -0.155871
     23          6           0        1.605451   -2.505824    1.412492
     24          6           0        0.487472    3.565205    0.542127
     25          6           0        6.420053    3.509998   -2.352553
     26          6           0        4.621293   -4.003651   -0.376129
     27          6           0        0.474238   -2.903265    0.692266
     28          6           0        1.481754   -2.146971    2.759555
     29          6           0       -0.838204    3.220100    0.259839
     30          6           0        0.768124    4.344613    1.671528
     31          6           0       -0.786595   -2.958626    1.320570
     32          6           0        0.235144   -2.187225    3.380360
     33          6           0       -0.895185   -2.592939    2.679501
     34          6           0       -1.869201    3.646246    1.096612
     35          6           0       -0.263368    4.769101    2.506605
     36          6           0       -1.583961    4.420734    2.220609
     37          6           0       -3.298892   -1.672376   -0.793015
     38          6           0       -3.134761   -0.683365   -1.775261
     39          6           0       -3.916070    0.476915   -1.714271
     40          6           0       -4.825771    0.606133   -0.668437
     41          6           0       -4.932230   -0.438072    0.278747
     42          6           0       -5.694524    1.846269   -0.516537
     43          1           0        3.865187    0.391906   -2.398870
     44          1           0        2.188490    1.032457   -2.141328
     45          1           0        2.909779    2.510379    1.242328
     46          1           0        1.814807    1.207585    0.629659
     47          1           0        3.701890    3.127777   -2.032722
     48          1           0        4.509640    3.499700   -0.447329
     49          1           0        1.173721    2.728717   -1.316240
     50          1           0        2.222740    4.022530   -0.614095
     51          1           0        3.726341   -2.628178    1.624143
     52          1           0        6.315094    1.829670   -0.992800
     53          1           0        5.561254    1.548719   -2.610198
     54          1           0        2.653521   -4.586636    0.292256
     55          1           0        2.668210   -3.487302   -1.140993
     56          1           0        5.818954    3.999561   -3.156095
     57          1           0        7.401980    3.200913   -2.784761
     58          1           0        6.610190    4.261886   -1.549177
     59          1           0        1.535477   -1.075197   -2.516038
     60          1           0        5.154367   -3.117112   -0.795548
     61          1           0        4.727267   -4.853830   -1.092355
     62          1           0        5.116202   -4.286790    0.584026
     63          1           0        0.584107   -3.170431   -0.374993
     64          1           0        2.372016   -1.837259    3.328880
     65          1           0       -1.069281    2.613334   -0.627635
     66          1           0        1.809012    4.620906    1.897463
     67          1           0        0.141390   -1.903249    4.439724
     68          1           0       -1.867189   -2.633823    3.193762
     69          1           0       -2.910477    3.371561    0.870073
     70          1           0       -0.035362    5.381390    3.391614
     71          1           0       -2.398254    4.757641    2.878699
     72          1           0       -2.581333   -3.860026    1.253585
     73          1           0       -2.398696   -0.824398   -2.584489
     74          1           0       -3.814418    1.267072   -2.475602
     75          1           0       -5.652018   -0.367511    1.116184
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0909653      0.0548912      0.0410724
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2824.0400871419 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.436537025268     A.U. after   14 cycles
             Convg  =    0.7096D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000774909   -0.000095976   -0.000547530
      2        9           0.000260118    0.000274463    0.000291197
      3        9           0.000022542   -0.000035371    0.000176509
      4        9          -0.000323481    0.000004721   -0.000131571
      5        8           0.000124678   -0.000077384   -0.000063715
      6        8           0.000349708    0.000581043   -0.000025965
      7        8          -0.000165175    0.000453887    0.000583887
      8        8           0.000304996    0.000184506   -0.000354814
      9        8           0.000205063   -0.000064565    0.000325640
     10        7           0.001461667   -0.000837199    0.000032702
     11        7          -0.000200412    0.000181130    0.000189714
     12        6           0.000688019    0.000908206   -0.000309180
     13        6          -0.000010682   -0.000085079    0.000280612
     14        6           0.000426123    0.000442162    0.000777556
     15        6          -0.001179708   -0.000339159   -0.000430640
     16        6           0.000073322   -0.000747021   -0.001437365
     17        6           0.000112285    0.001132506    0.001268025
     18        6           0.000975222   -0.000474062    0.000097497
     19        6           0.000896981   -0.002194400    0.000366440
     20        6          -0.000550832   -0.000411421   -0.000077083
     21        6           0.000018529   -0.000023721    0.000343894
     22        6           0.000426445    0.000622373   -0.000029788
     23        6           0.000472517    0.001371933   -0.000966789
     24        6          -0.000195190   -0.000229993   -0.000264427
     25        6           0.000232447    0.000233981    0.000174837
     26        6           0.000237066    0.000167913   -0.000006590
     27        6          -0.001637313    0.001361065    0.000191630
     28        6           0.000501586   -0.000698854    0.000128242
     29        6           0.000105352   -0.000311443    0.000079160
     30        6           0.000232476   -0.000085523    0.000110389
     31        6          -0.000301498    0.000670868   -0.000464192
     32        6          -0.000561047    0.000425761    0.000096808
     33        6          -0.000510870   -0.000714711    0.000663645
     34        6          -0.000186550   -0.000020542    0.000217123
     35        6           0.000050130    0.000008560   -0.000178860
     36        6          -0.000102602    0.000083055   -0.000105017
     37        6           0.000066334    0.000667639    0.000002746
     38        6           0.000138532    0.000234057   -0.000294121
     39        6          -0.000251286   -0.000036640   -0.000050007
     40        6          -0.000139524   -0.000078934   -0.000092480
     41        6           0.000527109   -0.000668951    0.000237949
     42        6          -0.000152118   -0.000232642   -0.000302689
     43        1          -0.000326046    0.000281196   -0.000380489
     44        1           0.000088956   -0.000193157    0.000212064
     45        1          -0.000097479   -0.000154466    0.000544868
     46        1          -0.000104752   -0.000163004   -0.000072694
     47        1          -0.000036005   -0.000284571   -0.000475262
     48        1          -0.000180671    0.000038361   -0.000314161
     49        1           0.000138308    0.000065934   -0.000090099
     50        1          -0.000335406   -0.000473127   -0.000131065
     51        1          -0.000066307    0.000059650    0.000319104
     52        1          -0.000111494    0.000127518    0.000054930
     53        1           0.000143501    0.000248459   -0.000202958
     54        1           0.000000209    0.000280021    0.000036449
     55        1           0.000234124    0.000011894   -0.000258553
     56        1           0.000068559   -0.000130872   -0.000169875
     57        1          -0.000137505    0.000124411   -0.000051477
     58        1          -0.000080218   -0.000117544    0.000120653
     59        1           0.000325348   -0.000545409    0.000192774
     60        1          -0.000322154   -0.000090657   -0.000089873
     61        1          -0.000022081    0.000090619   -0.000069513
     62        1          -0.000190621    0.000129931    0.000200655
     63        1          -0.000581744   -0.000811559   -0.000206041
     64        1           0.000069721   -0.000161631    0.000095171
     65        1          -0.000001123    0.000119363    0.000072906
     66        1           0.000027103    0.000037510    0.000010971
     67        1          -0.000129800   -0.000030311   -0.000018825
     68        1           0.000079958   -0.000143981    0.000122580
     69        1           0.000518971   -0.000168643   -0.000044592
     70        1           0.000021704    0.000070292   -0.000009062
     71        1          -0.000030767    0.000092449   -0.000024560
     72        1          -0.000495537    0.000374135   -0.000202804
     73        1          -0.000208744    0.000025128    0.000160965
     74        1          -0.000037302   -0.000045704    0.000056266
     75        1           0.000113242   -0.000208475    0.000108169
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002194400 RMS     0.000430219

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002665319 RMS     0.000502590
 Search for a local minimum.
 Step number  21 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21
 DE= -2.92D-04 DEPred=-3.08D-04 R= 9.49D-01
 SS=  1.41D+00  RLast= 2.26D-01 DXNew= 7.1837D-01 6.7726D-01
 Trust test= 9.49D-01 RLast= 2.26D-01 DXMaxT set to 6.77D-01
     Eigenvalues ---    0.00043   0.00214   0.00253   0.00339   0.00364
     Eigenvalues ---    0.00404   0.00467   0.00483   0.00499   0.00565
     Eigenvalues ---    0.00681   0.00795   0.00963   0.01143   0.01329
     Eigenvalues ---    0.01394   0.01433   0.01511   0.01586   0.01627
     Eigenvalues ---    0.01704   0.01740   0.01820   0.01851   0.01944
     Eigenvalues ---    0.02013   0.02142   0.02151   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02166   0.02175   0.02188   0.02200   0.02219
     Eigenvalues ---    0.02237   0.02252   0.02290   0.02311   0.02365
     Eigenvalues ---    0.03042   0.03534   0.03630   0.03713   0.03804
     Eigenvalues ---    0.03982   0.04418   0.04593   0.04788   0.04877
     Eigenvalues ---    0.04891   0.04967   0.05059   0.05208   0.05467
     Eigenvalues ---    0.05492   0.05633   0.05658   0.05696   0.05720
     Eigenvalues ---    0.05727   0.06073   0.06500   0.07770   0.08099
     Eigenvalues ---    0.08299   0.08499   0.08538   0.08816   0.09286
     Eigenvalues ---    0.09367   0.09991   0.10074   0.10290   0.10514
     Eigenvalues ---    0.11970   0.12021   0.12213   0.12319   0.12383
     Eigenvalues ---    0.12813   0.13278   0.15487   0.15817   0.15924
     Eigenvalues ---    0.15955   0.15970   0.15994   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16006   0.16027   0.16043
     Eigenvalues ---    0.16074   0.16187   0.16289   0.17937   0.18481
     Eigenvalues ---    0.19706   0.20579   0.21263   0.21897   0.21937
     Eigenvalues ---    0.21997   0.22008   0.22044   0.22133   0.22346
     Eigenvalues ---    0.22491   0.22917   0.23194   0.23432   0.23517
     Eigenvalues ---    0.23532   0.23643   0.24215   0.24522   0.24735
     Eigenvalues ---    0.24890   0.24964   0.24980   0.25002   0.25237
     Eigenvalues ---    0.25385   0.25760   0.26209   0.27107   0.28177
     Eigenvalues ---    0.28511   0.28796   0.29612   0.29918   0.30143
     Eigenvalues ---    0.30216   0.30458   0.31133   0.31302   0.31562
     Eigenvalues ---    0.32114   0.33105   0.33195   0.33633   0.33847
     Eigenvalues ---    0.33885   0.33935   0.33998   0.34054   0.34105
     Eigenvalues ---    0.34147   0.34164   0.34186   0.34248   0.34267
     Eigenvalues ---    0.34272   0.34281   0.34289   0.34326   0.34349
     Eigenvalues ---    0.34535   0.34755   0.34947   0.35158   0.35171
     Eigenvalues ---    0.35195   0.35238   0.35255   0.35268   0.35272
     Eigenvalues ---    0.35307   0.35381   0.35603   0.35910   0.36808
     Eigenvalues ---    0.37813   0.38713   0.40065   0.42205   0.42373
     Eigenvalues ---    0.42630   0.42979   0.43642   0.44024   0.45394
     Eigenvalues ---    0.46033   0.46340   0.46459   0.46487   0.46520
     Eigenvalues ---    0.46563   0.47031   0.47426   0.48382   0.48981
     Eigenvalues ---    0.50261   0.51478   0.51551   0.52237   0.52565
     Eigenvalues ---    0.52937   0.53872   0.54983   0.66607   0.72187
     Eigenvalues ---    0.81833   0.95390   0.96293   0.996311000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-1.64974853D-04.
 DIIS coeffs:      0.57716      0.14520      0.91755     -1.59387      0.95395
 Iteration  1 RMS(Cart)=  0.10626338 RMS(Int)=  0.00149834
 Iteration  2 RMS(Cart)=  0.00601816 RMS(Int)=  0.00003600
 Iteration  3 RMS(Cart)=  0.00001743 RMS(Int)=  0.00003587
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003587
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64971   0.00043  -0.00011  -0.00196  -0.00207   2.64763
    R2        2.65758  -0.00037  -0.00088   0.00085  -0.00003   2.65755
    R3        3.03454   0.00011   0.00030  -0.00106  -0.00076   3.03378
    R4        3.31459  -0.00011   0.00047   0.00210   0.00257   3.31715
    R5        2.59536  -0.00046   0.00025  -0.00016   0.00009   2.59545
    R6        2.59434   0.00004   0.00056  -0.00051   0.00004   2.59438
    R7        2.59782   0.00003   0.00055  -0.00078  -0.00023   2.59759
    R8        2.72280   0.00098   0.00026   0.00176   0.00206   2.72486
    R9        2.60460   0.00099  -0.00098   0.00276   0.00180   2.60640
   R10        2.58623   0.00051   0.00087  -0.00230  -0.00143   2.58480
   R11        1.83173   0.00009  -0.00003  -0.00001  -0.00004   1.83169
   R12        2.33063   0.00072   0.00013   0.00006   0.00019   2.33082
   R13        2.66505   0.00064  -0.00121   0.00194   0.00073   2.66578
   R14        1.89138  -0.00048  -0.00003  -0.00011  -0.00014   1.89124
   R15        2.56085   0.00063  -0.00041   0.00086   0.00045   2.56129
   R16        2.52944   0.00101  -0.00031   0.00074   0.00042   2.52986
   R17        2.89267  -0.00028  -0.00006   0.00092   0.00085   2.89352
   R18        2.90018   0.00206   0.00204  -0.00192   0.00012   2.90030
   R19        2.89524   0.00227   0.00339  -0.00162   0.00177   2.89701
   R20        2.81852  -0.00021  -0.00009   0.00123   0.00113   2.81964
   R21        2.12364   0.00057   0.00104  -0.00091   0.00013   2.12377
   R22        2.12068   0.00007   0.00058  -0.00070  -0.00012   2.12056
   R23        2.86083   0.00149   0.00166  -0.00117   0.00049   2.86133
   R24        2.12242   0.00053   0.00143  -0.00073   0.00071   2.12312
   R25        2.12107  -0.00018  -0.00027   0.00107   0.00080   2.12187
   R26        2.85973   0.00040   0.00030   0.00073   0.00103   2.86076
   R27        2.11800   0.00050   0.00087  -0.00050   0.00037   2.11838
   R28        2.12192  -0.00015   0.00076  -0.00029   0.00047   2.12240
   R29        2.56363   0.00147   0.00053   0.00090   0.00141   2.56504
   R30        2.82961  -0.00062  -0.00023   0.00040   0.00016   2.82977
   R31        2.77635   0.00030   0.00145  -0.00149  -0.00004   2.77631
   R32        2.81576   0.00042  -0.00045   0.00133   0.00088   2.81664
   R33        2.12093   0.00016   0.00039   0.00007   0.00046   2.12140
   R34        2.12313   0.00054   0.00071  -0.00076  -0.00005   2.12308
   R35        2.88349   0.00118  -0.00083   0.00305   0.00221   2.88570
   R36        2.84391  -0.00238  -0.00300   0.00466   0.00166   2.84557
   R37        2.14426   0.00030   0.00193  -0.00270  -0.00077   2.14348
   R38        2.84963  -0.00015  -0.00003   0.00010   0.00007   2.84970
   R39        2.12188   0.00015   0.00028  -0.00007   0.00021   2.12209
   R40        2.11846   0.00035   0.00037  -0.00026   0.00011   2.11858
   R41        2.84806   0.00041  -0.00013   0.00026   0.00013   2.84818
   R42        2.12110   0.00016   0.00077  -0.00026   0.00051   2.12161
   R43        2.11918   0.00031   0.00030   0.00050   0.00080   2.11998
   R44        2.64314  -0.00200  -0.00053   0.00203   0.00150   2.64464
   R45        2.64471   0.00024   0.00022  -0.00142  -0.00120   2.64351
   R46        2.64305   0.00040   0.00025  -0.00028  -0.00003   2.64302
   R47        2.64683  -0.00012   0.00017  -0.00010   0.00007   2.64689
   R48        2.10996   0.00023   0.00013   0.00006   0.00020   2.11016
   R49        2.10983   0.00019   0.00019   0.00002   0.00021   2.11004
   R50        2.11016   0.00019   0.00018  -0.00002   0.00016   2.11032
   R51        2.10942   0.00033   0.00025  -0.00004   0.00021   2.10963
   R52        2.11025   0.00011  -0.00003   0.00028   0.00025   2.11050
   R53        2.11024   0.00028   0.00017   0.00000   0.00018   2.11042
   R54        2.66413   0.00025   0.00252  -0.00323  -0.00071   2.66342
   R55        2.08940  -0.00009   0.00081  -0.00050   0.00030   2.08971
   R56        2.63280  -0.00094  -0.00037   0.00135   0.00098   2.63378
   R57        2.08095  -0.00002   0.00046  -0.00121  -0.00075   2.08020
   R58        2.63530   0.00018   0.00007   0.00009   0.00016   2.63546
   R59        2.07799   0.00000   0.00017  -0.00002   0.00015   2.07814
   R60        2.63311  -0.00015   0.00034  -0.00054  -0.00020   2.63291
   R61        2.07941  -0.00002   0.00013  -0.00004   0.00009   2.07950
   R62        2.66727   0.00126  -0.00003   0.00117   0.00114   2.66841
   R63        2.62764  -0.00005   0.00004  -0.00072  -0.00068   2.62695
   R64        2.08014   0.00000   0.00019  -0.00006   0.00013   2.08027
   R65        2.07950   0.00017   0.00043  -0.00022   0.00021   2.07970
   R66        2.63518  -0.00021   0.00023  -0.00065  -0.00042   2.63476
   R67        2.07958   0.00054   0.00040  -0.00122  -0.00082   2.07876
   R68        2.63691  -0.00012   0.00010  -0.00019  -0.00009   2.63681
   R69        2.07881  -0.00005   0.00015  -0.00007   0.00008   2.07888
   R70        2.07841  -0.00009   0.00016  -0.00008   0.00009   2.07850
   R71        2.65228   0.00002   0.00121  -0.00126  -0.00005   2.65223
   R72        2.64590   0.00000   0.00034   0.00021   0.00055   2.64645
   R73        2.08430   0.00001   0.00051  -0.00063  -0.00012   2.08418
   R74        2.63074   0.00008   0.00071  -0.00009   0.00062   2.63136
   R75        2.08240   0.00000   0.00010   0.00011   0.00021   2.08261
   R76        2.67171   0.00032   0.00087  -0.00078   0.00009   2.67180
   R77        2.87570  -0.00005   0.00135  -0.00112   0.00023   2.87593
   R78        2.09101   0.00022   0.00016   0.00020   0.00037   2.09138
    A1        2.03460  -0.00013   0.00308  -0.00168   0.00141   2.03600
    A2        1.90764   0.00041  -0.00245   0.00417   0.00174   1.90938
    A3        1.86606   0.00088  -0.00326  -0.00153  -0.00479   1.86127
    A4        1.98664  -0.00001   0.00011  -0.00081  -0.00071   1.98593
    A5        1.84116  -0.00045   0.00249  -0.00379  -0.00130   1.83986
    A6        1.80796  -0.00074  -0.00043   0.00381   0.00338   1.81134
    A7        2.06893   0.00028   0.00114  -0.00353  -0.00237   2.06656
    A8        1.89929   0.00002  -0.00016   0.00417   0.00401   1.90330
    A9        2.25486  -0.00173  -0.00073  -0.00602  -0.00713   2.24773
   A10        2.06643   0.00112  -0.00123   0.00453   0.00291   2.06935
   A11        1.95092   0.00057   0.00151   0.00132   0.00244   1.95336
   A12        2.06223  -0.00003  -0.00026   0.00102   0.00076   2.06299
   A13        1.94512   0.00025   0.00073  -0.00552  -0.00479   1.94033
   A14        1.86909  -0.00017  -0.00020   0.00115   0.00095   1.87004
   A15        1.83682  -0.00005  -0.00139   0.00303   0.00163   1.83845
   A16        1.94187  -0.00063  -0.00082   0.00345   0.00263   1.94450
   A17        1.93387  -0.00032  -0.00112   0.00117   0.00003   1.93390
   A18        1.93348   0.00098   0.00288  -0.00345  -0.00057   1.93292
   A19        1.95333  -0.00021   0.00350  -0.00466  -0.00117   1.95215
   A20        1.91384   0.00025  -0.00043  -0.00132  -0.00176   1.91207
   A21        1.90002  -0.00025  -0.00144   0.00263   0.00122   1.90123
   A22        1.88748   0.00012  -0.00115   0.00241   0.00127   1.88875
   A23        1.92848   0.00004  -0.00064   0.00062  -0.00002   1.92846
   A24        1.87924   0.00006   0.00003   0.00046   0.00049   1.87974
   A25        1.99006   0.00110   0.00120   0.00026   0.00146   1.99151
   A26        1.88104  -0.00010   0.00251  -0.00353  -0.00102   1.88002
   A27        1.89402  -0.00042  -0.00183   0.00172  -0.00011   1.89391
   A28        1.90404  -0.00015   0.00080  -0.00053   0.00027   1.90432
   A29        1.91791  -0.00059  -0.00206   0.00191  -0.00015   1.91777
   A30        1.87298   0.00011  -0.00065   0.00006  -0.00059   1.87239
   A31        1.98843   0.00015   0.00078   0.00042   0.00120   1.98963
   A32        1.88220   0.00009  -0.00015   0.00038   0.00024   1.88243
   A33        1.88348   0.00019   0.00121  -0.00081   0.00040   1.88389
   A34        1.91860  -0.00016  -0.00177   0.00064  -0.00113   1.91747
   A35        1.89965  -0.00024  -0.00032  -0.00008  -0.00040   1.89925
   A36        1.88889  -0.00002   0.00030  -0.00064  -0.00034   1.88855
   A37        2.06398   0.00024  -0.00189   0.00384   0.00197   2.06596
   A38        2.09372  -0.00048   0.00187  -0.00374  -0.00185   2.09187
   A39        2.12528   0.00025   0.00013  -0.00022  -0.00013   2.12515
   A40        2.19786  -0.00167   0.00504  -0.00748  -0.00244   2.19542
   A41        2.06076   0.00015  -0.00166   0.00095  -0.00075   2.06001
   A42        2.02424   0.00153  -0.00334   0.00635   0.00302   2.02726
   A43        1.93795   0.00054   0.00170  -0.00091   0.00080   1.93874
   A44        1.92075  -0.00021  -0.00037  -0.00052  -0.00089   1.91985
   A45        1.91539   0.00006   0.00023   0.00105   0.00129   1.91668
   A46        1.91998  -0.00027  -0.00267   0.00304   0.00037   1.92035
   A47        1.89756  -0.00023   0.00117  -0.00281  -0.00165   1.89591
   A48        1.87087   0.00009  -0.00010   0.00016   0.00006   1.87093
   A49        1.96205   0.00113   0.00430  -0.00945  -0.00513   1.95692
   A50        1.94097  -0.00267   0.00170   0.00305   0.00477   1.94574
   A51        1.87025   0.00080  -0.00218   0.00204  -0.00012   1.87013
   A52        1.95033   0.00106  -0.00210  -0.00117  -0.00328   1.94705
   A53        1.86459  -0.00078   0.00068   0.00292   0.00359   1.86818
   A54        1.86967   0.00050  -0.00290   0.00343   0.00054   1.87021
   A55        1.93655   0.00005   0.00048  -0.00061  -0.00013   1.93642
   A56        1.90643   0.00005   0.00000   0.00016   0.00017   1.90660
   A57        1.92297  -0.00003  -0.00121   0.00085  -0.00036   1.92262
   A58        1.91688  -0.00007   0.00022  -0.00042  -0.00020   1.91668
   A59        1.90840   0.00001   0.00002   0.00001   0.00003   1.90843
   A60        1.87150  -0.00002   0.00048   0.00002   0.00050   1.87199
   A61        1.94482   0.00064  -0.00341   0.00323  -0.00022   1.94460
   A62        2.11335  -0.00074   0.00276  -0.00489  -0.00217   2.11118
   A63        2.22405   0.00011   0.00058   0.00128   0.00182   2.22587
   A64        1.95099  -0.00005   0.00137  -0.00080   0.00057   1.95156
   A65        1.89318   0.00014  -0.00230   0.00459   0.00228   1.89546
   A66        1.92195   0.00005   0.00185  -0.00527  -0.00342   1.91853
   A67        1.91053  -0.00015   0.00056  -0.00007   0.00048   1.91101
   A68        1.91390   0.00004   0.00002  -0.00035  -0.00033   1.91358
   A69        1.87144  -0.00003  -0.00165   0.00210   0.00045   1.87189
   A70        2.11768  -0.00119   0.00037  -0.00221  -0.00186   2.11582
   A71        2.07379   0.00040  -0.00142   0.00546   0.00402   2.07781
   A72        2.09094   0.00083   0.00103  -0.00312  -0.00210   2.08884
   A73        2.10582   0.00015  -0.00109   0.00075  -0.00034   2.10548
   A74        2.09441   0.00011   0.00100  -0.00059   0.00041   2.09483
   A75        2.08285  -0.00026   0.00008  -0.00019  -0.00011   2.08274
   A76        1.93430   0.00001  -0.00023   0.00000  -0.00023   1.93407
   A77        1.92219   0.00000  -0.00008  -0.00012  -0.00021   1.92198
   A78        1.93178   0.00000   0.00000  -0.00028  -0.00028   1.93150
   A79        1.89259   0.00000   0.00004   0.00014   0.00017   1.89276
   A80        1.89041  -0.00001   0.00022   0.00010   0.00032   1.89073
   A81        1.89143   0.00000   0.00007   0.00018   0.00024   1.89167
   A82        1.93160   0.00011  -0.00053  -0.00013  -0.00066   1.93093
   A83        1.92057   0.00002  -0.00005   0.00008   0.00004   1.92060
   A84        1.93420   0.00013  -0.00028  -0.00001  -0.00029   1.93391
   A85        1.89478  -0.00007   0.00007   0.00035   0.00042   1.89520
   A86        1.88893  -0.00014   0.00065  -0.00024   0.00041   1.88934
   A87        1.89270  -0.00007   0.00017  -0.00005   0.00012   1.89282
   A88        2.10015  -0.00033  -0.00104   0.00250   0.00142   2.10158
   A89        2.07755  -0.00023  -0.00078   0.00189   0.00105   2.07859
   A90        2.10548   0.00056   0.00198  -0.00441  -0.00249   2.10299
   A91        2.09505   0.00007  -0.00031   0.00148   0.00117   2.09622
   A92        2.09242   0.00014  -0.00064   0.00272   0.00208   2.09450
   A93        2.09570  -0.00021   0.00095  -0.00420  -0.00325   2.09245
   A94        2.09929   0.00018   0.00016  -0.00035  -0.00019   2.09910
   A95        2.09234  -0.00013  -0.00029   0.00083   0.00053   2.09288
   A96        2.09154  -0.00005   0.00014  -0.00048  -0.00035   2.09120
   A97        2.09954   0.00006  -0.00026   0.00034   0.00008   2.09962
   A98        2.08843  -0.00004   0.00045  -0.00023   0.00022   2.08866
   A99        2.09521  -0.00001  -0.00020  -0.00011  -0.00031   2.09491
   A100       2.11759   0.00016   0.00036  -0.00508  -0.00472   2.11288
   A101       2.08446   0.00011  -0.00024   0.00487   0.00463   2.08909
   A102       2.08027  -0.00023  -0.00012   0.00031   0.00020   2.08047
   A103       2.10737  -0.00032   0.00022   0.00048   0.00070   2.10807
   A104       2.09161   0.00004  -0.00047  -0.00052  -0.00099   2.09062
   A105       2.08417   0.00029   0.00025   0.00006   0.00032   2.08449
   A106       2.09248   0.00000   0.00020  -0.00150  -0.00131   2.09116
   A107       2.10397   0.00009  -0.00027   0.00051   0.00024   2.10421
   A108       2.08670  -0.00008   0.00014   0.00096   0.00110   2.08780
   A109       2.09687  -0.00021  -0.00022   0.00051   0.00030   2.09717
   A110       2.09410   0.00022  -0.00053   0.00032  -0.00021   2.09390
   A111       2.09221  -0.00001   0.00074  -0.00083  -0.00009   2.09212
   A112       2.09637   0.00015   0.00013  -0.00003   0.00009   2.09646
   A113       2.09242  -0.00009  -0.00017   0.00022   0.00004   2.09246
   A114       2.09440  -0.00006   0.00005  -0.00019  -0.00014   2.09427
   A115       2.09145   0.00009   0.00011  -0.00028  -0.00017   2.09127
   A116       2.09552  -0.00005  -0.00008   0.00029   0.00021   2.09573
   A117       2.09621  -0.00004  -0.00003   0.00000  -0.00004   2.09618
   A118       2.05146   0.00139  -0.00104   0.00178   0.00074   2.05220
   A119       2.09335  -0.00127   0.00059  -0.00086  -0.00027   2.09309
   A120       2.13763  -0.00011   0.00048  -0.00100  -0.00053   2.13710
   A121       2.08082   0.00019  -0.00015   0.00026   0.00011   2.08093
   A122       2.09601  -0.00017   0.00021   0.00031   0.00053   2.09654
   A123       2.10635  -0.00002  -0.00008  -0.00056  -0.00064   2.10571
   A124       2.06495   0.00010  -0.00043   0.00057   0.00015   2.06510
   A125       2.10905   0.00000   0.00045  -0.00062  -0.00017   2.10888
   A126       2.10919  -0.00009  -0.00003   0.00005   0.00002   2.10921
   A127       2.07596   0.00016   0.00010  -0.00016  -0.00006   2.07590
   A128       2.12197  -0.00027   0.00028  -0.00055  -0.00028   2.12168
   A129       2.08522   0.00011  -0.00038   0.00069   0.00031   2.08552
   A130       2.14473  -0.00032   0.00027  -0.00071  -0.00044   2.14429
   A131       2.03372   0.00030  -0.00072   0.00079   0.00007   2.03380
   A132       2.10473   0.00002   0.00045  -0.00008   0.00036   2.10509
   A133       1.82324   0.00001  -0.00058   0.00060   0.00002   1.82326
   A134       1.81923  -0.00001  -0.00012   0.00007  -0.00005   1.81918
   A135       2.00229  -0.00006   0.00072  -0.00053   0.00020   2.00248
   A136       1.82124   0.00010  -0.00027   0.00039   0.00013   1.82136
   A137       1.99238   0.00014  -0.00005   0.00037   0.00032   1.99270
   A138       1.98509  -0.00017   0.00017  -0.00077  -0.00060   1.98449
    D1        2.76324   0.00053   0.00310  -0.02260  -0.01953   2.74371
    D2       -0.55127   0.00025  -0.00885  -0.02369  -0.03250  -0.58378
    D3        0.45447   0.00035   0.00092  -0.02336  -0.02248   0.43199
    D4       -2.86005   0.00007  -0.01103  -0.02445  -0.03545  -2.89549
    D5       -1.53562   0.00134  -0.00182  -0.02074  -0.02260  -1.55822
    D6        1.43305   0.00105  -0.01377  -0.02184  -0.03557   1.39747
    D7        1.24375   0.00046   0.00315   0.02924   0.03239   1.27614
    D8       -1.85735   0.00001   0.00221   0.03153   0.03374  -1.82362
    D9       -2.86273   0.00052   0.00643   0.02429   0.03071  -2.83202
   D10        0.31935   0.00008   0.00549   0.02658   0.03206   0.35141
   D11       -0.77035  -0.00003   0.00742   0.02346   0.03089  -0.73946
   D12        2.41173  -0.00047   0.00647   0.02576   0.03224   2.44397
   D13       -0.74418  -0.00007   0.00842  -0.02538  -0.01697  -0.76115
   D14        1.38331  -0.00080   0.00772  -0.02372  -0.01600   1.36730
   D15       -2.84150   0.00022   0.01025  -0.02564  -0.01540  -2.85690
   D16       -2.90093   0.00003  -0.00245  -0.00508  -0.00744  -2.90837
   D17        0.28458  -0.00028   0.00034   0.00364   0.00398   0.28856
   D18        0.05971  -0.00038   0.00228  -0.03238  -0.03011   0.02960
   D19       -3.06054  -0.00076  -0.00400  -0.02599  -0.02998  -3.09052
   D20       -0.69553   0.00065   0.00493  -0.05634  -0.05144  -0.74697
   D21        2.49117  -0.00020   0.00412  -0.05877  -0.05468   2.43648
   D22        2.60979   0.00085   0.01631  -0.05562  -0.03928   2.57051
   D23       -0.48670   0.00001   0.01550  -0.05805  -0.04253  -0.52923
   D24       -3.10653  -0.00056   0.00490  -0.00430   0.00060  -3.10593
   D25       -0.00653  -0.00013   0.00587  -0.00665  -0.00077  -0.00730
   D26        0.00356   0.00000  -0.00204  -0.00011  -0.00214   0.00142
   D27        3.14102   0.00013  -0.00135  -0.00136  -0.00271   3.13831
   D28        0.80312   0.00005  -0.00777   0.01699   0.00921   0.81233
   D29       -1.29145  -0.00013  -0.00831   0.01785   0.00955  -1.28191
   D30        2.93992  -0.00021  -0.00727   0.01652   0.00925   2.94917
   D31       -1.28168   0.00052  -0.00746   0.01692   0.00945  -1.27224
   D32        2.90693   0.00033  -0.00800   0.01778   0.00979   2.91672
   D33        0.85511   0.00026  -0.00696   0.01645   0.00949   0.86461
   D34        2.84225  -0.00006  -0.00978   0.01805   0.00827   2.85052
   D35        0.74768  -0.00025  -0.01031   0.01891   0.00861   0.75628
   D36       -1.30414  -0.00033  -0.00928   0.01758   0.00831  -1.29582
   D37        2.82234   0.00057   0.00609   0.00896   0.01505   2.83739
   D38        0.70589   0.00012   0.00250   0.01199   0.01449   0.72038
   D39       -1.31715   0.00026   0.00289   0.01290   0.01578  -1.30136
   D40       -1.33132   0.00039   0.00636   0.00500   0.01136  -1.31996
   D41        2.83542  -0.00006   0.00277   0.00803   0.01080   2.84622
   D42        0.81238   0.00007   0.00316   0.00893   0.01209   0.82447
   D43        0.82815   0.00023   0.00639   0.00649   0.01288   0.84103
   D44       -1.28829  -0.00022   0.00280   0.00952   0.01232  -1.27597
   D45        2.97185  -0.00009   0.00319   0.01042   0.01361   2.98546
   D46        0.85504  -0.00008   0.00085  -0.00882  -0.00797   0.84706
   D47        2.98981  -0.00013  -0.00101  -0.00744  -0.00845   2.98135
   D48       -1.25653   0.00000  -0.00010  -0.00842  -0.00852  -1.26505
   D49       -1.24969  -0.00017   0.00143  -0.00465  -0.00323  -1.25292
   D50        0.88508  -0.00022  -0.00043  -0.00328  -0.00371   0.88137
   D51        2.92193  -0.00009   0.00048  -0.00425  -0.00377   2.91815
   D52        2.86944   0.00017   0.00123  -0.00746  -0.00623   2.86320
   D53       -1.27898   0.00012  -0.00063  -0.00609  -0.00671  -1.28569
   D54        0.75787   0.00025   0.00028  -0.00706  -0.00678   0.75109
   D55        2.71287  -0.00053  -0.00675   0.01900   0.01229   2.72516
   D56       -0.45048  -0.00016  -0.00032   0.01243   0.01214  -0.43834
   D57       -1.46040  -0.00027  -0.00587   0.01606   0.01021  -1.45018
   D58        1.65944   0.00010   0.00057   0.00949   0.01006   1.66951
   D59        0.59238  -0.00010  -0.00686   0.01840   0.01155   0.60394
   D60       -2.57096   0.00027  -0.00043   0.01183   0.01140  -2.55956
   D61        3.11358  -0.00039  -0.03207   0.05575   0.02367   3.13726
   D62        0.98351  -0.00028  -0.02959   0.05287   0.02328   1.00679
   D63       -1.07127  -0.00029  -0.02938   0.05235   0.02297  -1.04829
   D64       -1.06597   0.00010  -0.02748   0.05102   0.02353  -1.04243
   D65        3.08715   0.00022  -0.02500   0.04814   0.02314   3.11029
   D66        1.03237   0.00020  -0.02479   0.04762   0.02283   1.05520
   D67        0.98297  -0.00018  -0.02899   0.05189   0.02289   1.00587
   D68       -1.14710  -0.00007  -0.02651   0.04901   0.02250  -1.12460
   D69        3.08131  -0.00008  -0.02630   0.04849   0.02219   3.10350
   D70       -3.08290  -0.00001   0.00372  -0.00748  -0.00377  -3.08667
   D71       -0.96724  -0.00003   0.00431  -0.00828  -0.00398  -0.97122
   D72        1.08425  -0.00004   0.00418  -0.00766  -0.00348   1.08077
   D73        1.08564  -0.00011   0.00468  -0.00874  -0.00406   1.08158
   D74       -3.08188  -0.00013   0.00526  -0.00954  -0.00428  -3.08616
   D75       -1.03039  -0.00013   0.00514  -0.00892  -0.00378  -1.03417
   D76       -0.98038   0.00015   0.00554  -0.00829  -0.00275  -0.98313
   D77        1.13528   0.00014   0.00613  -0.00909  -0.00297   1.13231
   D78       -3.09641   0.00013   0.00600  -0.00847  -0.00247  -3.09888
   D79       -0.00673  -0.00029   0.01356  -0.03313  -0.01951  -0.02625
   D80        3.10620   0.00040   0.01426  -0.04064  -0.02635   3.07985
   D81       -3.12621  -0.00068   0.00707  -0.02655  -0.01941   3.13757
   D82       -0.01328   0.00001   0.00777  -0.03406  -0.02624  -0.03952
   D83        0.95196   0.00034  -0.01851   0.04740   0.02889   0.98085
   D84       -1.24986   0.00016  -0.02042   0.05394   0.03350  -1.21637
   D85        2.99536   0.00052  -0.01662   0.04696   0.03032   3.02568
   D86       -2.16150  -0.00032  -0.01921   0.05485   0.03566  -2.12584
   D87        1.91986  -0.00051  -0.02113   0.06138   0.04027   1.96013
   D88       -0.11810  -0.00014  -0.01733   0.05440   0.03709  -0.08101
   D89        0.12458   0.00012  -0.00844   0.02685   0.01842   0.14299
   D90       -2.96553  -0.00025  -0.00515   0.03707   0.03190  -2.93363
   D91       -3.04283   0.00070  -0.00782   0.01987   0.01216  -3.03067
   D92        0.15025   0.00032  -0.00453   0.03008   0.02564   0.17589
   D93       -1.91636   0.00013   0.02591  -0.08384  -0.05793  -1.97429
   D94        1.24034   0.00008   0.02662  -0.08212  -0.05550   1.18484
   D95        0.21415   0.00004   0.02476  -0.08303  -0.05827   0.15588
   D96       -2.91232   0.00000   0.02547  -0.08131  -0.05585  -2.96817
   D97        2.25794  -0.00014   0.02380  -0.08275  -0.05895   2.19898
   D98       -0.86854  -0.00019   0.02451  -0.08103  -0.05653  -0.92507
   D99        1.31932   0.00101  -0.01641   0.02100   0.00459   1.32392
   D100      -2.85573   0.00088  -0.01639   0.02346   0.00707  -2.84866
   D101      -0.81270   0.00095  -0.01868   0.02569   0.00701  -0.80569
   D102      -2.76710  -0.00082  -0.01234   0.01668   0.00434  -2.76276
   D103      -0.65897  -0.00095  -0.01231   0.01913   0.00682  -0.65215
   D104       1.38406  -0.00088  -0.01461   0.02137   0.00676   1.39082
   D105      -0.72744  -0.00011  -0.01656   0.02193   0.00536  -0.72208
   D106       1.38068  -0.00023  -0.01653   0.02439   0.00785   1.38853
   D107      -2.85947  -0.00016  -0.01883   0.02662   0.00779  -2.85168
   D108       1.55537  -0.00099   0.01106  -0.07855  -0.06748   1.48789
   D109      -1.62848   0.00001   0.00934  -0.07517  -0.06583  -1.69431
   D110      -0.65291  -0.00123   0.00562  -0.06748  -0.06184  -0.71476
   D111       2.44641  -0.00022   0.00389  -0.06410  -0.06019   2.38623
   D112      -2.68950  -0.00117   0.00774  -0.07243  -0.06471  -2.75421
   D113       0.40983  -0.00017   0.00601  -0.06904  -0.06305   0.34678
   D114      -1.03315   0.00002   0.00002   0.00031   0.00033  -1.03282
   D115      -3.12738   0.00001   0.00018   0.00022   0.00040  -3.12699
   D116       1.06463   0.00001   0.00015   0.00026   0.00040   1.06504
   D117       3.14053  -0.00004  -0.00044   0.00077   0.00033   3.14086
   D118       1.04630  -0.00004  -0.00029   0.00068   0.00040   1.04670
   D119      -1.04487  -0.00004  -0.00032   0.00072   0.00040  -1.04446
   D120       1.09143   0.00002  -0.00116   0.00099  -0.00017   1.09125
   D121      -1.00280   0.00001  -0.00101   0.00090  -0.00011  -1.00291
   D122      -3.09397   0.00002  -0.00104   0.00094  -0.00010  -3.09407
   D123      -1.01610   0.00001   0.00690  -0.00870  -0.00180  -1.01790
   D124      -3.11028   0.00000   0.00719  -0.00911  -0.00192  -3.11220
   D125       1.07965  -0.00001   0.00719  -0.00910  -0.00191   1.07774
   D126      -3.11410  -0.00004   0.00854  -0.01390  -0.00536  -3.11945
   D127       1.07490  -0.00004   0.00882  -0.01430  -0.00548   1.06943
   D128      -1.01835  -0.00005   0.00882  -0.01429  -0.00547  -1.02382
   D129       1.12053   0.00007   0.01021  -0.01619  -0.00599   1.11455
   D130      -0.97365   0.00007   0.01049  -0.01660  -0.00611  -0.97976
   D131      -3.06691   0.00005   0.01049  -0.01659  -0.00610  -3.07300
   D132       3.08630   0.00152  -0.00276   0.01199   0.00919   3.09549
   D133      -0.05752   0.00009   0.00220   0.00130   0.00349  -0.05403
   D134      -0.01262   0.00052  -0.00099   0.00837   0.00738  -0.00524
   D135       3.12675  -0.00091   0.00397  -0.00232   0.00167   3.12842
   D136      -3.09890  -0.00096   0.00130  -0.00351  -0.00224  -3.10114
   D137       0.03784  -0.00075   0.00254  -0.00554  -0.00303   0.03481
   D138       0.00109  -0.00002  -0.00046  -0.00016  -0.00061   0.00048
   D139       3.13783   0.00019   0.00077  -0.00220  -0.00140   3.13643
   D140      -3.12865  -0.00005   0.00089  -0.00001   0.00087  -3.12778
   D141       0.00897   0.00003   0.00078  -0.00054   0.00023   0.00920
   D142      -0.00207   0.00000   0.00019  -0.00172  -0.00153  -0.00361
   D143       3.13554   0.00008   0.00007  -0.00225  -0.00217   3.13337
   D144       3.12908   0.00004  -0.00052  -0.00091  -0.00144   3.12764
   D145      -0.01275   0.00001  -0.00090   0.00009  -0.00082  -0.01357
   D146       0.00241  -0.00001   0.00018   0.00077   0.00095   0.00336
   D147      -3.13943  -0.00004  -0.00020   0.00177   0.00158  -3.13785
   D148      -3.08345  -0.00143  -0.00022  -0.01249  -0.01272  -3.09618
   D149       0.01314  -0.00058   0.00058  -0.00995  -0.00938   0.00376
   D150       0.06040   0.00002  -0.00531  -0.00164  -0.00694   0.05345
   D151      -3.12619   0.00087  -0.00452   0.00090  -0.00361  -3.12979
   D152       0.00993  -0.00041   0.00237  -0.00647  -0.00410   0.00582
   D153      -3.14044   0.00012   0.00419  -0.00359   0.00061  -3.13983
   D154      -3.12680  -0.00063   0.00112  -0.00444  -0.00333  -3.13013
   D155       0.00601  -0.00010   0.00295  -0.00156   0.00139   0.00740
   D156       0.00078   0.00001  -0.00040   0.00158   0.00118   0.00195
   D157      -3.14120   0.00002  -0.00095   0.00289   0.00195  -3.13925
   D158      -3.13684  -0.00007  -0.00028   0.00209   0.00181  -3.13503
   D159       0.00437  -0.00006  -0.00083   0.00341   0.00258   0.00695
   D160      -0.00144   0.00001  -0.00034   0.00033  -0.00001  -0.00145
   D161      -3.14112  -0.00004  -0.00098   0.00127   0.00029  -3.14083
   D162       3.14039   0.00004   0.00003  -0.00067  -0.00064   3.13975
   D163       0.00072   0.00000  -0.00060   0.00026  -0.00034   0.00038
   D164       3.09525   0.00098   0.00211   0.00564   0.00774   3.10299
   D165      -0.03744   0.00071  -0.00440   0.00928   0.00488  -0.03256
   D166      -0.00221   0.00015   0.00129   0.00340   0.00469   0.00248
   D167      -3.13491  -0.00013  -0.00523   0.00705   0.00183  -3.13308
   D168      -0.00930   0.00035  -0.00278   0.00479   0.00202  -0.00729
   D169       3.12348   0.00062   0.00366   0.00118   0.00485   3.12833
   D170       3.14103  -0.00018  -0.00460   0.00193  -0.00267   3.13836
   D171      -0.00937   0.00009   0.00184  -0.00169   0.00016  -0.00922
   D172       0.00021  -0.00001   0.00023  -0.00046  -0.00023  -0.00001
   D173       3.13969   0.00003   0.00065  -0.00099  -0.00034   3.13935
   D174      -3.14100  -0.00001   0.00078  -0.00178  -0.00099   3.14119
   D175      -0.00152   0.00002   0.00120  -0.00231  -0.00111  -0.00263
   D176       0.00012   0.00000   0.00014  -0.00049  -0.00036  -0.00023
   D177      -3.13936  -0.00004  -0.00028   0.00004  -0.00024  -3.13960
   D178       3.13979   0.00004   0.00077  -0.00143  -0.00066   3.13914
   D179       0.00031   0.00001   0.00036  -0.00090  -0.00054  -0.00023
   D180       3.10056   0.00060  -0.00534   0.00664   0.00130   3.10186
   D181      -0.03922   0.00028  -0.00475   0.00233  -0.00243  -0.04165
   D182       0.00152   0.00010  -0.00630   0.00899   0.00268   0.00421
   D183      -3.13826  -0.00022  -0.00571   0.00467  -0.00104  -3.13930
   D184       0.00644   0.00005   0.00272  -0.00436  -0.00165   0.00479
   D185      -3.13369  -0.00019   0.00017  -0.00186  -0.00170  -3.13539
   D186      -3.13697   0.00038   0.00212  -0.00002   0.00210  -3.13487
   D187       0.00608   0.00014  -0.00043   0.00248   0.00205   0.00813
   D188      -0.00919  -0.00017   0.00087  -0.00193  -0.00106  -0.01025
   D189       3.12263  -0.00025   0.00033  -0.00501  -0.00468   3.11795
   D190       3.13094   0.00008   0.00342  -0.00443  -0.00101   3.12993
   D191      -0.02042  -0.00001   0.00288  -0.00751  -0.00463  -0.02505
   D192       0.00436   0.00014  -0.00129   0.00438   0.00309   0.00745
   D193      -3.13294   0.00002  -0.00201   0.00569   0.00368  -3.12926
   D194      -3.12767   0.00023  -0.00077   0.00741   0.00664  -3.12103
   D195       0.01821   0.00010  -0.00148   0.00871   0.00723   0.02544
   D196       0.09054   0.00021  -0.01371   0.07296   0.05924   0.14979
   D197       2.19403   0.00028  -0.01397   0.07365   0.05968   2.25371
   D198      -2.00176   0.00040  -0.01424   0.07387   0.05963  -1.94213
   D199      -3.06087   0.00012  -0.01425   0.06985   0.05560  -3.00527
   D200      -0.95738   0.00020  -0.01451   0.07055   0.05604  -0.90134
   D201       1.13001   0.00032  -0.01477   0.07077   0.05599   1.18601
         Item               Value     Threshold  Converged?
 Maximum Force            0.002665     0.000450     NO 
 RMS     Force            0.000503     0.000300     NO 
 Maximum Displacement     0.491829     0.001800     NO 
 RMS     Displacement     0.105230     0.001200     NO 
 Predicted change in Energy=-2.539325D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -2.182741   -3.085587   -1.031148
      2          9           0       -5.836738    2.593448   -1.399317
      3          9           0       -7.168258    1.286007   -0.289877
      4          9           0       -5.592980    2.363381    0.743522
      5          8           0        4.525740    1.054543    0.311873
      6          8           0        1.900746   -1.555183   -1.650054
      7          8           0        5.078625   -0.477062    1.731224
      8          8           0       -2.985500   -4.106904   -1.556011
      9          8           0       -1.099261   -2.664880   -1.822854
     10          7           0       -1.778427   -3.448250    0.479592
     11          7           0       -4.126897   -1.681168    0.139081
     12          6           0        3.538822    1.623759   -0.571960
     13          6           0        3.075429    0.602517   -1.614481
     14          6           0        2.371065    2.101817    0.301729
     15          6           0        4.235015    2.811918   -1.245591
     16          6           0        2.764386   -0.719590   -0.996730
     17          6           0        3.332929   -1.114109    0.170978
     18          6           0        1.445639    3.083335   -0.385918
     19          6           0        3.083215   -2.413916    0.871332
     20          6           0        5.602708    2.486557   -1.807096
     21          6           0        4.314535   -0.218769    0.798075
     22          6           0        3.371468   -3.615353   -0.026070
     23          6           0        1.692210   -2.472898    1.444996
     24          6           0        0.335656    3.497501    0.518515
     25          6           0        6.255580    3.717536   -2.383726
     26          6           0        4.851080   -3.859232   -0.177416
     27          6           0        0.603371   -2.882705    0.667153
     28          6           0        1.499896   -2.157110    2.794136
     29          6           0       -0.985208    3.132109    0.239303
     30          6           0        0.607270    4.277788    1.649562
     31          6           0       -0.681921   -2.984731    1.236436
     32          6           0        0.229637   -2.251113    3.359915
     33          6           0       -0.858815   -2.664045    2.600175
     34          6           0       -2.019888    3.537694    1.081870
     35          6           0       -0.428019    4.682098    2.489759
     36          6           0       -1.743626    4.312644    2.207514
     37          6           0       -3.212280   -1.674046   -0.861156
     38          6           0       -3.104119   -0.614392   -1.775073
     39          6           0       -3.965423    0.483262   -1.654471
     40          6           0       -4.897904    0.480772   -0.620347
     41          6           0       -4.946574   -0.628988    0.254325
     42          6           0       -5.848949    1.648739   -0.402449
     43          1           0        3.885327    0.451349   -2.378844
     44          1           0        2.175162    1.008821   -2.147081
     45          1           0        2.805322    2.585766    1.217963
     46          1           0        1.789844    1.203630    0.642639
     47          1           0        3.565612    3.183373   -2.064464
     48          1           0        4.341765    3.628604   -0.482022
     49          1           0        1.028255    2.626039   -1.322341
     50          1           0        2.020499    3.999077   -0.691155
     51          1           0        3.807142   -2.468751    1.742838
     52          1           0        6.246166    2.061194   -0.990965
     53          1           0        5.516553    1.703610   -2.604867
     54          1           0        2.886272   -4.522611    0.423304
     55          1           0        2.910087   -3.457315   -1.036361
     56          1           0        5.629141    4.154206   -3.198462
     57          1           0        7.255960    3.459193   -2.807118
     58          1           0        6.397189    4.494907   -1.594592
     59          1           0        1.626516   -1.139475   -2.481622
     60          1           0        5.356748   -2.959110   -0.602105
     61          1           0        5.028477   -4.723479   -0.862190
     62          1           0        5.318267   -4.089357    0.810503
     63          1           0        0.764079   -3.117843   -0.401365
     64          1           0        2.353460   -1.838879    3.412119
     65          1           0       -1.210211    2.526190   -0.650406
     66          1           0        1.644073    4.571445    1.872584
     67          1           0        0.083999   -1.999725    4.421719
     68          1           0       -1.851045   -2.743503    3.069573
     69          1           0       -3.056725    3.245658    0.858811
     70          1           0       -0.207112    5.295448    3.375884
     71          1           0       -2.560930    4.633539    2.869937
     72          1           0       -2.434185   -3.953017    1.042441
     73          1           0       -2.346820   -0.649456   -2.576111
     74          1           0       -3.907437    1.327001   -2.361079
     75          1           0       -5.684450   -0.665152    1.078362
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0930408      0.0542584      0.0411540
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2827.2049610376 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.436807827675     A.U. after   15 cycles
             Convg  =    0.9764D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000983451   -0.000877945    0.000009232
      2        9           0.000245099    0.000418138    0.000320965
      3        9          -0.000006653    0.000005098    0.000186516
      4        9          -0.000391268   -0.000089105   -0.000064942
      5        8           0.000730008   -0.000654024   -0.000112021
      6        8          -0.000184726    0.000740546   -0.000315357
      7        8           0.000397515   -0.000046092    0.000499978
      8        8           0.000799624    0.000742099   -0.000791752
      9        8          -0.000166583    0.000053686   -0.000219776
     10        7           0.001745842   -0.001411692    0.000463048
     11        7          -0.000153054    0.000114732   -0.000119688
     12        6           0.000211865    0.001278621   -0.000261912
     13        6           0.000019647    0.000048520    0.000499632
     14        6           0.000319358    0.000494146    0.000758935
     15        6          -0.001061677    0.000108528   -0.000123298
     16        6          -0.000220923   -0.001035559   -0.001426197
     17        6           0.000334968    0.000572399    0.001533045
     18        6           0.001164605   -0.000270601    0.000323977
     19        6           0.001082633   -0.001950789    0.000326045
     20        6          -0.000166035   -0.000537761    0.000152563
     21        6          -0.000552999    0.000272585   -0.000414633
     22        6           0.000690677    0.000407302    0.000158761
     23        6           0.000389827    0.001591334   -0.001933159
     24        6          -0.000358330    0.000042882   -0.000593446
     25        6           0.000278712    0.000246778    0.000205695
     26        6           0.000398918    0.000065901    0.000087933
     27        6          -0.002006255    0.001235599    0.000507557
     28        6           0.000524428   -0.000592737    0.000351844
     29        6           0.000060687   -0.000331572    0.000106017
     30        6           0.000196464   -0.000118313    0.000090586
     31        6          -0.000539806    0.000555930   -0.000175399
     32        6          -0.000662571    0.000217837    0.000069565
     33        6          -0.000138464   -0.000567793   -0.000158654
     34        6          -0.000272186    0.000117226    0.000109181
     35        6          -0.000042566   -0.000065798   -0.000101333
     36        6          -0.000068886   -0.000015238    0.000020307
     37        6           0.000203909    0.000558282    0.000501842
     38        6          -0.000014953   -0.000057735   -0.000124451
     39        6          -0.000080968    0.000076907    0.000165664
     40        6          -0.000288565    0.000053153   -0.000284280
     41        6           0.000321277   -0.000318600    0.000132716
     42        6          -0.000051161   -0.000164761   -0.000479303
     43        1          -0.000210908    0.000297650   -0.000359228
     44        1           0.000112645   -0.000148351    0.000284133
     45        1          -0.000027423   -0.000033364    0.000355337
     46        1          -0.000284760   -0.000291501   -0.000232189
     47        1           0.000018315   -0.000159924   -0.000326826
     48        1          -0.000045884    0.000207797   -0.000399698
     49        1           0.000032087    0.000025437    0.000046422
     50        1          -0.000348912   -0.000465755   -0.000090932
     51        1          -0.000126350    0.000268511    0.000189520
     52        1           0.000005538    0.000095773   -0.000011052
     53        1           0.000142330    0.000241061   -0.000106220
     54        1          -0.000242575   -0.000017496   -0.000011135
     55        1           0.000275103    0.000176020   -0.000011364
     56        1           0.000010050   -0.000101495   -0.000115736
     57        1          -0.000097251    0.000047343   -0.000029302
     58        1          -0.000071685   -0.000095842    0.000040025
     59        1           0.000706415   -0.000913077    0.000336169
     60        1          -0.000312673   -0.000035871   -0.000007759
     61        1          -0.000056402   -0.000000956   -0.000020228
     62        1          -0.000198506    0.000090161    0.000120780
     63        1          -0.000604233   -0.000547961    0.000106074
     64        1          -0.000209500   -0.000129429    0.000090833
     65        1          -0.000042809    0.000174420    0.000147996
     66        1           0.000033881    0.000008867    0.000019779
     67        1          -0.000070929    0.000081581   -0.000010053
     68        1           0.000024527   -0.000001957    0.000015770
     69        1           0.000734063   -0.000251533   -0.000050827
     70        1           0.000025112    0.000091163   -0.000012737
     71        1          -0.000027483    0.000118264   -0.000034671
     72        1          -0.000769636    0.000519127   -0.000145941
     73        1          -0.000095543    0.000022655    0.000175512
     74        1           0.000007947   -0.000016005    0.000130395
     75        1           0.000011468   -0.000167423    0.000035149
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002006255 RMS     0.000483272

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003463795 RMS     0.000533480
 Search for a local minimum.
 Step number  22 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   19   20   21   22
 DE= -2.71D-04 DEPred=-2.54D-04 R= 1.07D+00
 SS=  1.41D+00  RLast= 3.30D-01 DXNew= 1.1390D+00 9.8878D-01
 Trust test= 1.07D+00 RLast= 3.30D-01 DXMaxT set to 9.89D-01
     Eigenvalues ---    0.00049   0.00197   0.00245   0.00336   0.00348
     Eigenvalues ---    0.00396   0.00466   0.00476   0.00498   0.00541
     Eigenvalues ---    0.00682   0.00761   0.00963   0.01119   0.01323
     Eigenvalues ---    0.01399   0.01429   0.01509   0.01583   0.01625
     Eigenvalues ---    0.01705   0.01745   0.01789   0.01849   0.01974
     Eigenvalues ---    0.02014   0.02130   0.02154   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02161
     Eigenvalues ---    0.02164   0.02170   0.02198   0.02208   0.02224
     Eigenvalues ---    0.02242   0.02265   0.02291   0.02312   0.02416
     Eigenvalues ---    0.02802   0.03527   0.03646   0.03709   0.03806
     Eigenvalues ---    0.03970   0.04426   0.04602   0.04728   0.04883
     Eigenvalues ---    0.04892   0.04961   0.05015   0.05347   0.05490
     Eigenvalues ---    0.05572   0.05648   0.05661   0.05698   0.05728
     Eigenvalues ---    0.05764   0.06172   0.06481   0.07700   0.08099
     Eigenvalues ---    0.08313   0.08506   0.08551   0.08825   0.09286
     Eigenvalues ---    0.09377   0.10050   0.10095   0.10294   0.10558
     Eigenvalues ---    0.11680   0.12012   0.12187   0.12329   0.12401
     Eigenvalues ---    0.12879   0.13306   0.15506   0.15712   0.15916
     Eigenvalues ---    0.15943   0.15970   0.15994   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16008   0.16034   0.16041
     Eigenvalues ---    0.16063   0.16152   0.16291   0.18251   0.18559
     Eigenvalues ---    0.19480   0.20476   0.21356   0.21878   0.21917
     Eigenvalues ---    0.21996   0.22007   0.22030   0.22226   0.22351
     Eigenvalues ---    0.22533   0.22732   0.23163   0.23352   0.23524
     Eigenvalues ---    0.23554   0.23622   0.24017   0.24507   0.24748
     Eigenvalues ---    0.24888   0.24972   0.24993   0.25016   0.25253
     Eigenvalues ---    0.25450   0.25797   0.25808   0.27306   0.27962
     Eigenvalues ---    0.28481   0.28886   0.29612   0.29793   0.30121
     Eigenvalues ---    0.30194   0.30413   0.30700   0.31546   0.32051
     Eigenvalues ---    0.32106   0.32552   0.33178   0.33513   0.33849
     Eigenvalues ---    0.33860   0.33944   0.34000   0.34038   0.34118
     Eigenvalues ---    0.34145   0.34148   0.34233   0.34261   0.34267
     Eigenvalues ---    0.34272   0.34284   0.34323   0.34338   0.34484
     Eigenvalues ---    0.34531   0.34876   0.35031   0.35161   0.35178
     Eigenvalues ---    0.35200   0.35233   0.35259   0.35271   0.35272
     Eigenvalues ---    0.35341   0.35568   0.35626   0.36167   0.37010
     Eigenvalues ---    0.38022   0.39815   0.40209   0.42204   0.42371
     Eigenvalues ---    0.42628   0.43489   0.43986   0.44548   0.45713
     Eigenvalues ---    0.45939   0.46337   0.46462   0.46488   0.46524
     Eigenvalues ---    0.46807   0.47407   0.47573   0.48857   0.49083
     Eigenvalues ---    0.50723   0.51490   0.51498   0.52387   0.52920
     Eigenvalues ---    0.53832   0.53979   0.55469   0.64892   0.73874
     Eigenvalues ---    0.84347   0.95091   0.96425   1.054111000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-2.02489940D-04.
 DIIS coeffs:      2.52621     -0.68606     -0.48518     -0.10572     -0.24924
 Maximum step size (   0.989) exceeded in Quadratic search.
    -- Step size scaled by   0.734
 Iteration  1 RMS(Cart)=  0.26913540 RMS(Int)=  0.01015249
 Iteration  2 RMS(Cart)=  0.03996832 RMS(Int)=  0.00020973
 Iteration  3 RMS(Cart)=  0.00085604 RMS(Int)=  0.00013665
 Iteration  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.00013665
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64763   0.00125  -0.00399  -0.00327  -0.00726   2.64037
    R2        2.65755   0.00027  -0.00048  -0.00045  -0.00093   2.65662
    R3        3.03378   0.00023  -0.00066   0.00015  -0.00052   3.03326
    R4        3.31715  -0.00047   0.00520   0.00371   0.00891   3.32606
    R5        2.59545  -0.00055   0.00045  -0.00005   0.00041   2.59585
    R6        2.59438   0.00001   0.00026   0.00045   0.00071   2.59509
    R7        2.59759   0.00015  -0.00036   0.00001  -0.00035   2.59724
    R8        2.72486  -0.00011   0.00331   0.00186   0.00532   2.73019
    R9        2.60640   0.00023   0.00166   0.00124   0.00302   2.60942
   R10        2.58480   0.00038  -0.00217  -0.00194  -0.00410   2.58070
   R11        1.83169   0.00016  -0.00021   0.00005  -0.00016   1.83153
   R12        2.33082   0.00018   0.00000  -0.00001  -0.00001   2.33081
   R13        2.66578   0.00034   0.00007   0.00068   0.00075   2.66653
   R14        1.89124  -0.00064  -0.00001  -0.00149  -0.00150   1.88975
   R15        2.56129   0.00014  -0.00036  -0.00051  -0.00087   2.56042
   R16        2.52986   0.00063  -0.00023   0.00020  -0.00003   2.52983
   R17        2.89352  -0.00057   0.00171   0.00012   0.00187   2.89539
   R18        2.90030   0.00155  -0.00056   0.00089   0.00032   2.90062
   R19        2.89701   0.00106   0.00233   0.00294   0.00527   2.90228
   R20        2.81964  -0.00090   0.00199   0.00032   0.00219   2.82183
   R21        2.12377   0.00050   0.00021   0.00137   0.00158   2.12535
   R22        2.12056   0.00001  -0.00005   0.00018   0.00013   2.12069
   R23        2.86133   0.00107   0.00034   0.00145   0.00179   2.86312
   R24        2.12312   0.00030   0.00170   0.00221   0.00391   2.12703
   R25        2.12187  -0.00045   0.00132   0.00025   0.00157   2.12344
   R26        2.86076  -0.00018   0.00142   0.00035   0.00177   2.86253
   R27        2.11838   0.00034   0.00061   0.00132   0.00193   2.12030
   R28        2.12240  -0.00037   0.00160   0.00070   0.00230   2.12469
   R29        2.56504   0.00131   0.00138   0.00291   0.00413   2.56917
   R30        2.82977  -0.00077   0.00034  -0.00068  -0.00034   2.82942
   R31        2.77631  -0.00025   0.00048  -0.00027   0.00017   2.77648
   R32        2.81664   0.00010   0.00133   0.00041   0.00174   2.81838
   R33        2.12140  -0.00001   0.00083   0.00081   0.00164   2.12303
   R34        2.12308   0.00054  -0.00036   0.00085   0.00049   2.12357
   R35        2.88570   0.00051   0.00172   0.00090   0.00261   2.88831
   R36        2.84557  -0.00346   0.00287  -0.00391  -0.00104   2.84453
   R37        2.14348   0.00029  -0.00047   0.00056   0.00009   2.14357
   R38        2.84970  -0.00018   0.00035  -0.00013   0.00022   2.84992
   R39        2.12209   0.00004   0.00031   0.00046   0.00078   2.12287
   R40        2.11858   0.00028  -0.00007   0.00063   0.00056   2.11914
   R41        2.84818   0.00019  -0.00032  -0.00045  -0.00077   2.84741
   R42        2.12161  -0.00019   0.00124   0.00082   0.00205   2.12366
   R43        2.11998   0.00006   0.00128   0.00152   0.00280   2.12278
   R44        2.64464  -0.00280   0.00353  -0.00063   0.00286   2.64750
   R45        2.64351   0.00027  -0.00248  -0.00169  -0.00416   2.63935
   R46        2.64302   0.00037   0.00002   0.00025   0.00026   2.64328
   R47        2.64689  -0.00002   0.00023   0.00027   0.00050   2.64739
   R48        2.11016   0.00015   0.00010   0.00048   0.00059   2.11074
   R49        2.11004   0.00011   0.00022   0.00052   0.00074   2.11077
   R50        2.11032   0.00012   0.00012   0.00044   0.00056   2.11088
   R51        2.10963   0.00026   0.00008   0.00069   0.00077   2.11040
   R52        2.11050   0.00000   0.00027   0.00028   0.00055   2.11105
   R53        2.11042   0.00020   0.00003   0.00047   0.00050   2.11091
   R54        2.66342  -0.00013   0.00052   0.00088   0.00135   2.66477
   R55        2.08971  -0.00027   0.00117   0.00032   0.00150   2.09120
   R56        2.63378  -0.00081   0.00228   0.00135   0.00367   2.63745
   R57        2.08020   0.00022  -0.00094  -0.00007  -0.00101   2.07918
   R58        2.63546   0.00023   0.00055   0.00051   0.00106   2.63652
   R59        2.07814  -0.00005   0.00026   0.00019   0.00045   2.07859
   R60        2.63291  -0.00008   0.00003   0.00004   0.00007   2.63299
   R61        2.07950  -0.00003   0.00025   0.00026   0.00051   2.08001
   R62        2.66841   0.00040   0.00049   0.00022   0.00071   2.66912
   R63        2.62695   0.00023  -0.00120  -0.00019  -0.00134   2.62561
   R64        2.08027  -0.00004   0.00033   0.00032   0.00065   2.08092
   R65        2.07970   0.00003   0.00035   0.00034   0.00070   2.08040
   R66        2.63476  -0.00005  -0.00037  -0.00023  -0.00060   2.63415
   R67        2.07876   0.00076  -0.00141  -0.00030  -0.00171   2.07705
   R68        2.63681  -0.00003   0.00001  -0.00002  -0.00001   2.63680
   R69        2.07888  -0.00006   0.00029   0.00025   0.00054   2.07942
   R70        2.07850  -0.00011   0.00035   0.00020   0.00054   2.07904
   R71        2.65223  -0.00011   0.00046   0.00056   0.00102   2.65325
   R72        2.64645  -0.00048   0.00059   0.00016   0.00075   2.64720
   R73        2.08418  -0.00006   0.00008   0.00015   0.00023   2.08442
   R74        2.63136  -0.00047   0.00082   0.00044   0.00126   2.63263
   R75        2.08261  -0.00008   0.00039   0.00028   0.00066   2.08327
   R76        2.67180   0.00021   0.00043   0.00084   0.00127   2.67307
   R77        2.87593  -0.00021   0.00035   0.00098   0.00134   2.87727
   R78        2.09138   0.00009   0.00043   0.00060   0.00103   2.09241
    A1        2.03600  -0.00036   0.00494   0.00313   0.00796   2.04397
    A2        1.90938   0.00043   0.00031   0.00198   0.00239   1.91177
    A3        1.86127   0.00108  -0.01141  -0.00942  -0.02085   1.84042
    A4        1.98593   0.00012  -0.00080  -0.00117  -0.00197   1.98396
    A5        1.83986  -0.00048  -0.00156  -0.00224  -0.00385   1.83601
    A6        1.81134  -0.00083   0.00796   0.00733   0.01532   1.82667
    A7        2.06656   0.00014  -0.00454  -0.00287  -0.00805   2.05851
    A8        1.90330   0.00022   0.00557   0.00757   0.01313   1.91643
    A9        2.24773  -0.00191  -0.01269  -0.01708  -0.03061   2.21713
   A10        2.06935   0.00143   0.00279   0.00845   0.01039   2.07973
   A11        1.95336   0.00046   0.00492   0.00576   0.00983   1.96319
   A12        2.06299  -0.00027   0.00023  -0.00001   0.00022   2.06321
   A13        1.94033   0.00051  -0.00830  -0.00536  -0.01386   1.92647
   A14        1.87004  -0.00032   0.00198  -0.00040   0.00166   1.87171
   A15        1.83845  -0.00023   0.00119  -0.00045   0.00080   1.83924
   A16        1.94450  -0.00061   0.00704   0.00658   0.01367   1.95818
   A17        1.93390  -0.00044  -0.00029  -0.00228  -0.00253   1.93137
   A18        1.93292   0.00115  -0.00203   0.00149  -0.00063   1.93229
   A19        1.95215  -0.00027   0.00012   0.00164   0.00099   1.95314
   A20        1.91207   0.00033  -0.00441  -0.00335  -0.00760   1.90447
   A21        1.90123  -0.00020   0.00272   0.00051   0.00351   1.90474
   A22        1.88875   0.00009   0.00097   0.00085   0.00200   1.89075
   A23        1.92846   0.00002   0.00028  -0.00096  -0.00040   1.92806
   A24        1.87974   0.00006   0.00024   0.00125   0.00140   1.88113
   A25        1.99151   0.00115   0.00284   0.00449   0.00733   1.99884
   A26        1.88002  -0.00019  -0.00247  -0.00110  -0.00358   1.87645
   A27        1.89391  -0.00041   0.00066  -0.00129  -0.00064   1.89328
   A28        1.90432  -0.00009  -0.00077   0.00143   0.00067   1.90499
   A29        1.91777  -0.00064   0.00058  -0.00260  -0.00203   1.91574
   A30        1.87239   0.00014  -0.00111  -0.00124  -0.00236   1.87002
   A31        1.98963  -0.00031   0.00224   0.00068   0.00291   1.99254
   A32        1.88243   0.00015  -0.00033  -0.00016  -0.00048   1.88196
   A33        1.88389   0.00029   0.00070   0.00227   0.00297   1.88685
   A34        1.91747   0.00003  -0.00262  -0.00243  -0.00505   1.91242
   A35        1.89925  -0.00009  -0.00010  -0.00042  -0.00053   1.89872
   A36        1.88855  -0.00006   0.00008   0.00012   0.00020   1.88875
   A37        2.06596   0.00007   0.00232   0.00167   0.00449   2.07045
   A38        2.09187  -0.00014  -0.00190  -0.00143  -0.00282   2.08905
   A39        2.12515   0.00009  -0.00043  -0.00012  -0.00157   2.12358
   A40        2.19542  -0.00105  -0.00080   0.00118   0.00077   2.19619
   A41        2.06001   0.00011  -0.00252  -0.00282  -0.00634   2.05366
   A42        2.02726   0.00096   0.00298   0.00173   0.00509   2.03235
   A43        1.93874   0.00053   0.00121   0.00328   0.00449   1.94323
   A44        1.91985  -0.00027  -0.00058  -0.00213  -0.00271   1.91715
   A45        1.91668   0.00010   0.00144   0.00227   0.00371   1.92039
   A46        1.92035  -0.00022   0.00061  -0.00105  -0.00044   1.91990
   A47        1.89591  -0.00026  -0.00277  -0.00281  -0.00559   1.89032
   A48        1.87093   0.00010   0.00005   0.00033   0.00038   1.87130
   A49        1.95692   0.00205  -0.00681  -0.00174  -0.00853   1.94839
   A50        1.94574  -0.00327   0.00882   0.00079   0.00949   1.95523
   A51        1.87013   0.00068  -0.00121   0.00116  -0.00004   1.87009
   A52        1.94705   0.00069  -0.00653  -0.00695  -0.01344   1.93361
   A53        1.86818  -0.00103   0.00662   0.00570   0.01235   1.88053
   A54        1.87021   0.00093  -0.00047   0.00183   0.00139   1.87160
   A55        1.93642   0.00004  -0.00011   0.00017   0.00005   1.93647
   A56        1.90660   0.00001   0.00003  -0.00015  -0.00012   1.90647
   A57        1.92262  -0.00004  -0.00148  -0.00190  -0.00338   1.91924
   A58        1.91668  -0.00001   0.00000   0.00034   0.00034   1.91702
   A59        1.90843   0.00005   0.00003   0.00074   0.00077   1.90920
   A60        1.87199  -0.00004   0.00159   0.00082   0.00241   1.87440
   A61        1.94460   0.00066  -0.00336  -0.00246  -0.00561   1.93900
   A62        2.11118  -0.00053  -0.00105  -0.00056  -0.00240   2.10878
   A63        2.22587  -0.00009   0.00368   0.00281   0.00671   2.23257
   A64        1.95156  -0.00021   0.00181   0.00110   0.00290   1.95446
   A65        1.89546   0.00004   0.00152   0.00027   0.00177   1.89723
   A66        1.91853   0.00018  -0.00415  -0.00339  -0.00754   1.91099
   A67        1.91101  -0.00004   0.00216   0.00107   0.00321   1.91422
   A68        1.91358   0.00011  -0.00122   0.00084  -0.00038   1.91320
   A69        1.87189  -0.00008  -0.00013   0.00009  -0.00004   1.87185
   A70        2.11582  -0.00183  -0.00298  -0.00542  -0.00837   2.10745
   A71        2.07781   0.00084   0.00644   0.00789   0.01436   2.09218
   A72        2.08884   0.00103  -0.00354  -0.00192  -0.00564   2.08320
   A73        2.10548   0.00017  -0.00062  -0.00097  -0.00161   2.10387
   A74        2.09483   0.00013   0.00050   0.00150   0.00198   2.09681
   A75        2.08274  -0.00029   0.00005  -0.00060  -0.00055   2.08219
   A76        1.93407   0.00005  -0.00063  -0.00030  -0.00093   1.93314
   A77        1.92198   0.00002  -0.00045  -0.00036  -0.00082   1.92116
   A78        1.93150   0.00005  -0.00054  -0.00027  -0.00081   1.93069
   A79        1.89276  -0.00003   0.00032   0.00019   0.00051   1.89326
   A80        1.89073  -0.00006   0.00082   0.00049   0.00130   1.89204
   A81        1.89167  -0.00004   0.00054   0.00030   0.00084   1.89252
   A82        1.93093   0.00017  -0.00190  -0.00128  -0.00319   1.92775
   A83        1.92060   0.00002  -0.00007   0.00006  -0.00001   1.92060
   A84        1.93391   0.00016  -0.00109  -0.00056  -0.00165   1.93226
   A85        1.89520  -0.00009   0.00097   0.00080   0.00177   1.89697
   A86        1.88934  -0.00020   0.00171   0.00059   0.00229   1.89163
   A87        1.89282  -0.00008   0.00050   0.00046   0.00096   1.89377
   A88        2.10158  -0.00020   0.00224   0.00218   0.00420   2.10578
   A89        2.07859  -0.00040   0.00115   0.00043   0.00165   2.08025
   A90        2.10299   0.00059  -0.00331  -0.00267  -0.00590   2.09709
   A91        2.09622  -0.00031   0.00151   0.00055   0.00200   2.09822
   A92        2.09450   0.00017   0.00294   0.00248   0.00544   2.09994
   A93        2.09245   0.00014  -0.00445  -0.00301  -0.00743   2.08502
   A94        2.09910   0.00024  -0.00044   0.00027  -0.00017   2.09893
   A95        2.09288  -0.00021   0.00098   0.00009   0.00106   2.09394
   A96        2.09120  -0.00003  -0.00054  -0.00036  -0.00091   2.09029
   A97        2.09962   0.00010   0.00004   0.00026   0.00030   2.09992
   A98        2.08866  -0.00004   0.00073   0.00095   0.00167   2.09033
   A99        2.09491  -0.00006  -0.00077  -0.00121  -0.00198   2.09293
   A100       2.11288   0.00018  -0.00755  -0.00750  -0.01497   2.09790
   A101       2.08909  -0.00001   0.00723   0.00789   0.01520   2.10429
   A102       2.08047  -0.00015   0.00028  -0.00023  -0.00012   2.08035
   A103       2.10807  -0.00038   0.00189   0.00153   0.00339   2.11146
   A104       2.09062   0.00010  -0.00213  -0.00227  -0.00441   2.08621
   A105       2.08449   0.00028   0.00026   0.00076   0.00100   2.08549
   A106       2.09116   0.00001  -0.00221  -0.00199  -0.00429   2.08687
   A107       2.10421   0.00000  -0.00020  -0.00059  -0.00076   2.10345
   A108       2.08780   0.00000   0.00245   0.00259   0.00506   2.09286
   A109       2.09717  -0.00024   0.00048   0.00005   0.00054   2.09771
   A110       2.09390   0.00029  -0.00045  -0.00022  -0.00068   2.09322
   A111       2.09212  -0.00005  -0.00003   0.00017   0.00014   2.09226
   A112       2.09646   0.00012   0.00010   0.00022   0.00033   2.09678
   A113       2.09246  -0.00008   0.00004  -0.00017  -0.00013   2.09233
   A114       2.09427  -0.00004  -0.00015  -0.00005  -0.00020   2.09407
   A115       2.09127   0.00007  -0.00024  -0.00022  -0.00046   2.09081
   A116       2.09573  -0.00006   0.00036   0.00029   0.00065   2.09638
   A117       2.09618  -0.00002  -0.00012  -0.00007  -0.00019   2.09598
   A118       2.05220   0.00156   0.00063   0.00316   0.00377   2.05597
   A119       2.09309  -0.00158  -0.00081  -0.00352  -0.00434   2.08874
   A120       2.13710   0.00004  -0.00001   0.00021   0.00018   2.13729
   A121       2.08093   0.00021   0.00017   0.00030   0.00047   2.08140
   A122       2.09654  -0.00019   0.00132   0.00082   0.00213   2.09867
   A123       2.10571  -0.00002  -0.00150  -0.00113  -0.00264   2.10307
   A124       2.06510   0.00001  -0.00048  -0.00062  -0.00109   2.06400
   A125       2.10888   0.00007   0.00017   0.00066   0.00083   2.10971
   A126       2.10921  -0.00008   0.00030  -0.00004   0.00026   2.10947
   A127       2.07590   0.00020   0.00002   0.00036   0.00036   2.07626
   A128       2.12168  -0.00046  -0.00126  -0.00171  -0.00299   2.11869
   A129       2.08552   0.00026   0.00119   0.00129   0.00245   2.08798
   A130       2.14429  -0.00020   0.00007  -0.00023  -0.00016   2.14413
   A131       2.03380   0.00025  -0.00124  -0.00046  -0.00170   2.03210
   A132       2.10509  -0.00005   0.00116   0.00067   0.00184   2.10693
   A133       1.82326   0.00009   0.00000  -0.00002  -0.00002   1.82324
   A134       1.81918   0.00002   0.00008   0.00014   0.00022   1.81940
   A135       2.00248  -0.00022   0.00050   0.00017   0.00067   2.00315
   A136       1.82136   0.00012  -0.00007  -0.00017  -0.00025   1.82111
   A137       1.99270   0.00013   0.00031   0.00048   0.00079   1.99349
   A138       1.98449  -0.00010  -0.00082  -0.00061  -0.00143   1.98306
    D1        2.74371   0.00024  -0.01345  -0.02467  -0.03814   2.70557
    D2       -0.58378   0.00016  -0.05543  -0.04450  -0.09992  -0.68370
    D3        0.43199   0.00024  -0.01995  -0.02985  -0.04981   0.38218
    D4       -2.89549   0.00016  -0.06192  -0.04968  -0.11159  -3.00709
    D5       -1.55822   0.00124  -0.02242  -0.03098  -0.05341  -1.61163
    D6        1.39747   0.00116  -0.06439  -0.05081  -0.11519   1.28229
    D7        1.27614   0.00047   0.05700   0.05478   0.11168   1.38782
    D8       -1.82362   0.00008   0.06226   0.05882   0.12099  -1.70263
    D9       -2.83202   0.00037   0.05570   0.05211   0.10786  -2.72416
   D10        0.35141  -0.00002   0.06096   0.05616   0.11717   0.46858
   D11       -0.73946  -0.00009   0.05775   0.05317   0.11098  -0.62848
   D12        2.44397  -0.00048   0.06301   0.05722   0.12028   2.56426
   D13       -0.76115  -0.00001  -0.02571  -0.01677  -0.04237  -0.80352
   D14        1.36730  -0.00067  -0.02076  -0.01217  -0.03288   1.33442
   D15       -2.85690   0.00038  -0.02157  -0.01087  -0.03242  -2.88931
   D16       -2.90837   0.00032  -0.01045   0.00024  -0.01021  -2.91857
   D17        0.28856  -0.00038   0.00527   0.00406   0.00919   0.29775
   D18        0.02960  -0.00078  -0.04706  -0.09538  -0.14243  -0.11284
   D19       -3.09052  -0.00127  -0.04680  -0.10202  -0.14882   3.04385
   D20       -0.74697   0.00076  -0.08192  -0.07067  -0.15254  -0.89951
   D21        2.43648   0.00002  -0.08058  -0.07509  -0.15559   2.28089
   D22        2.57051   0.00073  -0.04220  -0.05234  -0.09461   2.47589
   D23       -0.52923  -0.00001  -0.04085  -0.05676  -0.09766  -0.62689
   D24       -3.10593  -0.00049   0.00743   0.00775   0.01520  -3.09073
   D25       -0.00730  -0.00013   0.00201   0.00350   0.00550  -0.00180
   D26        0.00142   0.00008  -0.00584  -0.00366  -0.00949  -0.00807
   D27        3.13831   0.00014  -0.00685  -0.00686  -0.01369   3.12462
   D28        0.81233   0.00009   0.01314   0.00490   0.01783   0.83016
   D29       -1.28191  -0.00007   0.01480   0.00502   0.01977  -1.26213
   D30        2.94917  -0.00021   0.01545   0.00513   0.02042   2.96959
   D31       -1.27224   0.00057   0.01147   0.00461   0.01602  -1.25622
   D32        2.91672   0.00041   0.01312   0.00472   0.01796   2.93467
   D33        0.86461   0.00027   0.01378   0.00483   0.01861   0.88321
   D34        2.85052  -0.00015   0.00925  -0.00041   0.00877   2.85929
   D35        0.75628  -0.00031   0.01091  -0.00029   0.01071   0.76699
   D36       -1.29582  -0.00045   0.01156  -0.00018   0.01136  -1.28447
   D37        2.83739   0.00044   0.01703   0.03369   0.05080   2.88819
   D38        0.72038  -0.00005   0.01795   0.02976   0.04778   0.76817
   D39       -1.30136   0.00010   0.02022   0.03246   0.05276  -1.24861
   D40       -1.31996   0.00048   0.01235   0.03081   0.04307  -1.27689
   D41        2.84622   0.00000   0.01327   0.02687   0.04006   2.88628
   D42        0.82447   0.00014   0.01554   0.02958   0.04503   0.86950
   D43        0.84103   0.00031   0.01556   0.03368   0.04925   0.89028
   D44       -1.27597  -0.00018   0.01647   0.02975   0.04624  -1.22973
   D45        2.98546  -0.00003   0.01874   0.03245   0.05121   3.03667
   D46        0.84706   0.00002  -0.01254  -0.01730  -0.02991   0.81715
   D47        2.98135  -0.00003  -0.01464  -0.02008  -0.03479   2.94656
   D48       -1.26505   0.00013  -0.01435  -0.01883  -0.03326  -1.29830
   D49       -1.25292  -0.00021  -0.00315  -0.00938  -0.01247  -1.26539
   D50        0.88137  -0.00026  -0.00525  -0.01216  -0.01735   0.86402
   D51        2.91815  -0.00010  -0.00496  -0.01091  -0.01581   2.90234
   D52        2.86320   0.00007  -0.01055  -0.01730  -0.02782   2.83538
   D53       -1.28569   0.00002  -0.01265  -0.02007  -0.03270  -1.31840
   D54        0.75109   0.00018  -0.01236  -0.01882  -0.03117   0.71993
   D55        2.72516  -0.00057   0.02306   0.01572   0.03889   2.76405
   D56       -0.43834  -0.00008   0.02278   0.02248   0.04539  -0.39294
   D57       -1.45018  -0.00027   0.01829   0.01314   0.03137  -1.41882
   D58        1.66951   0.00022   0.01801   0.01990   0.03787   1.70737
   D59        0.60394  -0.00014   0.01932   0.01462   0.03402   0.63796
   D60       -2.55956   0.00036   0.01903   0.02138   0.04052  -2.51904
   D61        3.13726  -0.00035   0.03969   0.03022   0.06990  -3.07603
   D62        1.00679  -0.00025   0.03851   0.03079   0.06930   1.07609
   D63       -1.04829  -0.00027   0.03794   0.03030   0.06824  -0.98006
   D64       -1.04243   0.00010   0.03785   0.03284   0.07069  -0.97174
   D65        3.11029   0.00021   0.03668   0.03342   0.07010  -3.10280
   D66        1.05520   0.00018   0.03610   0.03292   0.06903   1.12423
   D67        1.00587  -0.00015   0.03639   0.03068   0.06706   1.07293
   D68       -1.12460  -0.00005   0.03521   0.03125   0.06647  -1.05813
   D69        3.10350  -0.00007   0.03464   0.03076   0.06540  -3.11428
   D70       -3.08667  -0.00002  -0.00439  -0.00562  -0.01001  -3.09668
   D71       -0.97122   0.00000  -0.00444  -0.00519  -0.00964  -0.98086
   D72        1.08077  -0.00007  -0.00337  -0.00539  -0.00876   1.07201
   D73        1.08158  -0.00002  -0.00359  -0.00409  -0.00767   1.07391
   D74       -3.08616  -0.00001  -0.00364  -0.00366  -0.00730  -3.09345
   D75       -1.03417  -0.00008  -0.00256  -0.00386  -0.00642  -1.04059
   D76       -0.98313   0.00008  -0.00210  -0.00257  -0.00468  -0.98781
   D77        1.13231   0.00010  -0.00216  -0.00214  -0.00430   1.12801
   D78       -3.09888   0.00003  -0.00108  -0.00234  -0.00342  -3.10230
   D79       -0.02625  -0.00027  -0.02879  -0.03379  -0.06259  -0.08884
   D80        3.07985   0.00056  -0.04626  -0.03060  -0.07673   3.00312
   D81        3.13757  -0.00078  -0.02856  -0.04069  -0.06924   3.06832
   D82       -0.03952   0.00006  -0.04603  -0.03750  -0.08339  -0.12291
   D83        0.98085   0.00036   0.04197   0.05057   0.09250   1.07335
   D84       -1.21637   0.00042   0.04900   0.06056   0.10959  -1.10678
   D85        3.02568   0.00067   0.04549   0.05723   0.10270   3.12838
   D86       -2.12584  -0.00045   0.05920   0.04751   0.10669  -2.01915
   D87        1.96013  -0.00040   0.06623   0.05751   0.12378   2.08391
   D88       -0.08101  -0.00014   0.06272   0.05417   0.11690   0.03589
   D89        0.14299   0.00014   0.03219   0.02403   0.05610   0.19909
   D90       -2.93363  -0.00070   0.05085   0.02872   0.07954  -2.85409
   D91       -3.03067   0.00086   0.01636   0.02692   0.04323  -2.98744
   D92        0.17589   0.00002   0.03502   0.03160   0.06667   0.24256
   D93       -1.97429   0.00023  -0.08548  -0.06150  -0.14699  -2.12128
   D94        1.18484   0.00017  -0.07983  -0.05746  -0.13729   1.04755
   D95        0.15588   0.00010  -0.08499  -0.06270  -0.14770   0.00818
   D96       -2.96817   0.00004  -0.07934  -0.05866  -0.13801  -3.10617
   D97        2.19898  -0.00005  -0.08621  -0.06453  -0.15073   2.04825
   D98       -0.92507  -0.00012  -0.08056  -0.06049  -0.14104  -1.06610
   D99        1.32392   0.00124   0.01166   0.00311   0.01471   1.33863
   D100      -2.84866   0.00108   0.01651   0.00531   0.02176  -2.82690
   D101      -0.80569   0.00111   0.01489   0.00367   0.01850  -0.78719
   D102      -2.76276  -0.00098   0.01293  -0.00267   0.01032  -2.75244
   D103      -0.65215  -0.00113   0.01777  -0.00047   0.01737  -0.63478
   D104       1.39082  -0.00110   0.01616  -0.00211   0.01411   1.40493
   D105      -0.72208  -0.00009   0.01280  -0.00084   0.01195  -0.71013
   D106       1.38853  -0.00024   0.01764   0.00137   0.01901   1.40754
   D107      -2.85168  -0.00021   0.01603  -0.00028   0.01574  -2.83594
   D108       1.48789  -0.00062  -0.09731  -0.08945  -0.18681   1.30109
   D109      -1.69431   0.00041  -0.10128  -0.07377  -0.17507  -1.86938
   D110      -0.71476  -0.00133  -0.09010  -0.08235  -0.17243  -0.88719
   D111       2.38623  -0.00031  -0.09407  -0.06668  -0.16070   2.22553
   D112      -2.75421  -0.00103  -0.09425  -0.08652  -0.18078  -2.93498
   D113       0.34678   0.00000  -0.09822  -0.07085  -0.16904   0.17773
   D114      -1.03282   0.00001   0.00039  -0.00085  -0.00046  -1.03328
   D115      -3.12699   0.00000   0.00069  -0.00065   0.00003  -3.12695
   D116       1.06504   0.00000   0.00065  -0.00062   0.00003   1.06507
   D117       3.14086  -0.00002   0.00042  -0.00099  -0.00057   3.14030
   D118       1.04670  -0.00003   0.00072  -0.00080  -0.00007   1.04663
   D119      -1.04446  -0.00002   0.00068  -0.00076  -0.00008  -1.04454
   D120       1.09125   0.00001  -0.00152  -0.00262  -0.00414   1.08711
   D121      -1.00291   0.00000  -0.00122  -0.00243  -0.00364  -1.00655
   D122      -3.09407   0.00001  -0.00126  -0.00239  -0.00365  -3.09772
   D123      -1.01790  -0.00006   0.00072   0.00215   0.00287  -1.01503
   D124      -3.11220  -0.00007   0.00077   0.00193   0.00271  -3.10950
   D125       1.07774  -0.00009   0.00089   0.00168   0.00258   1.08032
   D126      -3.11945   0.00005  -0.00379   0.00038  -0.00341  -3.12287
   D127       1.06943   0.00003  -0.00374   0.00017  -0.00358   1.06585
   D128      -1.02382   0.00001  -0.00362  -0.00008  -0.00371  -1.02752
   D129       1.11455   0.00011  -0.00419  -0.00084  -0.00503   1.10952
   D130      -0.97976   0.00010  -0.00414  -0.00105  -0.00519  -0.98495
   D131      -3.07300   0.00008  -0.00402  -0.00131  -0.00532  -3.07832
   D132       3.09549   0.00161   0.01087   0.03833   0.04913  -3.13857
   D133      -0.05403   0.00032   0.01441   0.03013   0.04447  -0.00956
   D134      -0.00524   0.00058   0.01467   0.02233   0.03699   0.03175
   D135       3.12842  -0.00071   0.01821   0.01414   0.03233  -3.12243
   D136      -3.10114  -0.00106  -0.00202  -0.02273  -0.02481  -3.12595
   D137       0.03481  -0.00077  -0.00327  -0.01974  -0.02304   0.01176
   D138       0.00048  -0.00012  -0.00594  -0.00739  -0.01331  -0.01283
   D139       3.13643   0.00018  -0.00718  -0.00441  -0.01154   3.12489
   D140      -3.12778  -0.00007   0.00311   0.00214   0.00524  -3.12254
   D141       0.00920   0.00005  -0.00004   0.00249   0.00244   0.01164
   D142      -0.00361   0.00000  -0.00250  -0.00185  -0.00435  -0.00795
   D143       3.13337   0.00012  -0.00565  -0.00150  -0.00715   3.12622
   D144       3.12764   0.00006  -0.00359  -0.00256  -0.00616   3.12148
   D145      -0.01357   0.00003  -0.00224  -0.00154  -0.00378  -0.01735
   D146       0.00336  -0.00001   0.00199   0.00143   0.00343   0.00679
   D147      -3.13785  -0.00004   0.00335   0.00245   0.00580  -3.13205
   D148      -3.09618  -0.00131  -0.01448  -0.02729  -0.04182  -3.13800
   D149       0.00376  -0.00057  -0.01566  -0.02271  -0.03844  -0.03468
   D150       0.05345   0.00000  -0.01812  -0.01900  -0.03715   0.01630
   D151      -3.12979   0.00074  -0.01930  -0.01441  -0.03377   3.11962
   D152       0.00582  -0.00035  -0.00168  -0.00708  -0.00873  -0.00290
   D153      -3.13983   0.00009   0.00266   0.00113   0.00379  -3.13604
   D154      -3.13013  -0.00065  -0.00045  -0.01009  -0.01052  -3.14065
   D155       0.00740  -0.00020   0.00389  -0.00187   0.00201   0.00940
   D156       0.00195   0.00001   0.00162   0.00113   0.00275   0.00470
   D157      -3.13925   0.00003   0.00185   0.00107   0.00291  -3.13634
   D158      -3.13503  -0.00011   0.00476   0.00078   0.00554  -3.12949
   D159       0.00695  -0.00009   0.00499   0.00072   0.00571   0.01266
   D160      -0.00145   0.00002  -0.00060  -0.00029  -0.00089  -0.00235
   D161      -3.14083  -0.00004   0.00076  -0.00049   0.00027  -3.14056
   D162       3.13975   0.00005  -0.00196  -0.00131  -0.00327   3.13648
   D163       0.00038  -0.00001  -0.00060  -0.00150  -0.00211  -0.00173
   D164       3.10299   0.00084   0.00654   0.01238   0.01886   3.12185
   D165      -0.03256   0.00067   0.00155   0.00903   0.01057  -0.02199
   D166       0.00248   0.00010   0.00804   0.00823   0.01620   0.01868
   D167      -3.13308  -0.00006   0.00306   0.00488   0.00791  -3.12516
   D168      -0.00729   0.00036   0.00057   0.00658   0.00715  -0.00013
   D169       3.12833   0.00052   0.00549   0.00989   0.01537  -3.13949
   D170       3.13836  -0.00009  -0.00375  -0.00160  -0.00535   3.13301
   D171      -0.00922   0.00008   0.00117   0.00171   0.00286  -0.00635
   D172      -0.00001   0.00000  -0.00020   0.00003  -0.00017  -0.00019
   D173       3.13935   0.00004  -0.00116   0.00009  -0.00108   3.13828
   D174       3.14119  -0.00002  -0.00043   0.00009  -0.00034   3.14085
   D175      -0.00263   0.00002  -0.00139   0.00015  -0.00125  -0.00387
   D176      -0.00023  -0.00001  -0.00030  -0.00045  -0.00075  -0.00099
   D177      -3.13960  -0.00006   0.00066  -0.00050   0.00015  -3.13945
   D178       3.13914   0.00005  -0.00166  -0.00025  -0.00191   3.13722
   D179      -0.00023   0.00001  -0.00070  -0.00031  -0.00101  -0.00124
   D180       3.10186   0.00048  -0.00335  -0.00576  -0.00910   3.09276
   D181      -0.04165   0.00027  -0.00692  -0.00956  -0.01648  -0.05813
   D182       0.00421   0.00004   0.00216  -0.00158   0.00058   0.00479
   D183      -3.13930  -0.00017  -0.00141  -0.00538  -0.00680   3.13708
   D184       0.00479   0.00010  -0.00252  -0.00028  -0.00279   0.00200
   D185      -3.13539  -0.00012  -0.00104  -0.00009  -0.00112  -3.13651
   D186      -3.13487   0.00032   0.00107   0.00354   0.00460  -3.13027
   D187       0.00813   0.00009   0.00255   0.00373   0.00628   0.01441
   D188      -0.01025  -0.00015  -0.00103   0.00015  -0.00088  -0.01113
   D189       3.11795  -0.00021  -0.00687  -0.00510  -0.01195   3.10600
   D190       3.12993   0.00008  -0.00251  -0.00004  -0.00255   3.12738
   D191      -0.02505   0.00002  -0.00835  -0.00529  -0.01363  -0.03868
   D192       0.00745   0.00006   0.00543   0.00188   0.00731   0.01476
   D193      -3.12926   0.00000   0.00649   0.00522   0.01170  -3.11756
   D194      -3.12103   0.00013   0.01116   0.00705   0.01823  -3.10281
   D195       0.02544   0.00006   0.01222   0.01038   0.02262   0.04806
   D196       0.14979   0.00022   0.09095   0.10632   0.19727   0.34706
   D197       2.25371   0.00026   0.09159   0.10681   0.19840   2.45211
   D198      -1.94213   0.00044   0.09109   0.10648   0.19757  -1.74455
   D199      -3.00527   0.00016   0.08507   0.10103   0.18610  -2.81916
   D200      -0.90134   0.00020   0.08571   0.10152   0.18724  -0.71411
   D201       1.18601   0.00038   0.08522   0.10119   0.18641   1.37241
         Item               Value     Threshold  Converged?
 Maximum Force            0.003464     0.000450     NO 
 RMS     Force            0.000533     0.000300     NO 
 Maximum Displacement     1.192261     0.001800     NO 
 RMS     Displacement     0.267734     0.001200     NO 
 Predicted change in Energy=-6.445450D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.776764   -2.750170   -1.331946
      2          9           0       -6.482444    2.110432   -1.176016
      3          9           0       -7.417523    0.557909    0.019995
      4          9           0       -5.985521    1.913651    0.926214
      5          8           0        4.485493    1.271103    0.261869
      6          8           0        2.134069   -1.670878   -1.558063
      7          8           0        5.216983   -0.143624    1.717055
      8          8           0       -2.369714   -3.702333   -2.165033
      9          8           0       -0.706465   -2.010537   -1.864614
     10          7           0       -1.456342   -3.410871    0.095378
     11          7           0       -3.962347   -1.874007   -0.061698
     12          6           0        3.416324    1.714776   -0.602621
     13          6           0        3.045284    0.613141   -1.600761
     14          6           0        2.235255    2.103621    0.297337
     15          6           0        3.969291    2.946062   -1.335361
     16          6           0        2.876774   -0.711160   -0.931711
     17          6           0        3.456431   -0.984020    0.267417
     18          6           0        1.156019    2.910680   -0.395066
     19          6           0        3.278892   -2.241241    1.060943
     20          6           0        5.360370    2.756320   -1.904102
     21          6           0        4.388012    0.010455    0.816848
     22          6           0        3.774236   -3.466689    0.293478
     23          6           0        1.853874   -2.430536    1.507377
     24          6           0        0.090394    3.325813    0.562248
     25          6           0        5.856124    4.025166   -2.551146
     26          6           0        5.277693   -3.566569    0.300087
     27          6           0        0.865618   -2.830425    0.598402
     28          6           0        1.513917   -2.240019    2.848591
     29          6           0       -1.240623    2.951607    0.350329
     30          6           0        0.410370    4.124258    1.668018
     31          6           0       -0.469442   -3.003633    1.018033
     32          6           0        0.198530   -2.431771    3.273930
     33          6           0       -0.794540   -2.810072    2.378850
     34          6           0       -2.236166    3.362285    1.237341
     35          6           0       -0.586062    4.534115    2.551460
     36          6           0       -1.911390    4.153375    2.338134
     37          6           0       -3.036672   -1.566257   -1.002025
     38          6           0       -3.089025   -0.379824   -1.751000
     39          6           0       -4.129851    0.529236   -1.521580
     40          6           0       -5.076821    0.215950   -0.549007
     41          6           0       -4.958304   -1.005814    0.153938
     42          6           0       -6.211285    1.172949   -0.209289
     43          1           0        3.862611    0.520503   -2.367775
     44          1           0        2.103526    0.904587   -2.136981
     45          1           0        2.647450    2.700270    1.158167
     46          1           0        1.791116    1.165255    0.727284
     47          1           0        3.256445    3.202062   -2.163149
     48          1           0        3.988673    3.804915   -0.610011
     49          1           0        0.707996    2.309633   -1.231833
     50          1           0        1.600666    3.836326   -0.851428
     51          1           0        3.913202   -2.139078    1.995778
     52          1           0        6.058989    2.450980   -1.079078
     53          1           0        5.354760    1.929640   -2.661799
     54          1           0        3.331751   -4.387830    0.761045
     55          1           0        3.403986   -3.420275   -0.766059
     56          1           0        5.172636    4.342327   -3.375675
     57          1           0        6.875577    3.864647   -2.978438
     58          1           0        5.913147    4.852226   -1.802494
     59          1           0        1.718585   -1.299165   -2.350882
     60          1           0        5.731741   -2.648242   -0.144558
     61          1           0        5.605151   -4.452564   -0.296352
     62          1           0        5.661501   -3.679762    1.343002
     63          1           0        1.141890   -2.998296   -0.459942
     64          1           0        2.280726   -1.941332    3.578902
     65          1           0       -1.506404    2.337013   -0.522315
     66          1           0        1.453932    4.430714    1.837099
     67          1           0       -0.058001   -2.273306    4.333019
     68          1           0       -1.826842   -2.954554    2.733047
     69          1           0       -3.279601    3.060997    1.068381
     70          1           0       -0.326857    5.161992    3.417154
     71          1           0       -2.697887    4.479109    3.035069
     72          1           0       -2.114309   -4.048638    0.495821
     73          1           0       -2.313258   -0.163975   -2.504830
     74          1           0       -4.199542    1.466636   -2.097560
     75          1           0       -5.707195   -1.294408    0.916753
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0982206      0.0523810      0.0413948
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2834.3203845974 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.436045624097     A.U. after   17 cycles
             Convg  =    0.5667D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000615766   -0.003538406    0.003284073
      2        9           0.000018499    0.001083086    0.000548205
      3        9          -0.000383579    0.000042522    0.000026575
      4        9          -0.000333674   -0.000223324    0.000011075
      5        8           0.002866975   -0.002629001   -0.000768742
      6        8          -0.006198965    0.000431524   -0.005501206
      7        8           0.001771893    0.000250416    0.001466478
      8        8           0.001488934    0.003012077   -0.003694502
      9        8          -0.002668306    0.001396352   -0.002348846
     10        7           0.002549031   -0.005039512    0.000744548
     11        7           0.000324254    0.000129891   -0.001025702
     12        6          -0.001806485    0.001872881   -0.000491031
     13        6           0.000080897    0.000284013    0.000362389
     14        6          -0.000055473    0.000508248    0.000881591
     15        6          -0.000314368    0.000040462    0.000348825
     16        6          -0.000440390   -0.002575610    0.000063451
     17        6          -0.000053199   -0.000783531    0.001302973
     18        6           0.000992469    0.000604683    0.000592145
     19        6           0.000293181   -0.000766150    0.000542196
     20        6           0.000697215   -0.000626123    0.000777143
     21        6          -0.001943755    0.000471162   -0.001432308
     22        6           0.001551502    0.000710783   -0.000171445
     23        6           0.001537126    0.000870336   -0.004375730
     24        6          -0.000754463    0.000426062   -0.001067856
     25        6           0.000392871    0.000411376    0.000329212
     26        6           0.000753935   -0.000126864    0.000216812
     27        6          -0.000099374    0.000532389    0.002962434
     28        6           0.001277390   -0.001356329    0.001703352
     29        6          -0.000000370   -0.000679338    0.000457150
     30        6           0.000428940   -0.000430248    0.000167127
     31        6          -0.002887504    0.002572980    0.000411591
     32        6          -0.001491822    0.000015758    0.000539502
     33        6           0.000222329   -0.000796476   -0.001897527
     34        6          -0.000625418    0.000561264   -0.000293396
     35        6          -0.000225906   -0.000113764   -0.000070335
     36        6          -0.000073460   -0.000136659    0.000222290
     37        6          -0.001035580    0.001321279    0.001074046
     38        6          -0.000257659   -0.000175142    0.000319770
     39        6           0.000394807    0.000424487    0.000688171
     40        6          -0.000313442    0.000075785   -0.000036443
     41        6           0.000088546   -0.000990067   -0.000037975
     42        6           0.000495404    0.000050401   -0.000718097
     43        1           0.000420010    0.000252269   -0.000244326
     44        1           0.000139795   -0.000031114    0.000589649
     45        1           0.000433795    0.000809534   -0.000661805
     46        1          -0.000528585   -0.000470511   -0.000681198
     47        1           0.000004034   -0.000060539    0.000441151
     48        1           0.000608287    0.000994281   -0.000810568
     49        1          -0.000384547   -0.000050718    0.000387017
     50        1          -0.000417661   -0.000082675   -0.000048877
     51        1          -0.000163738    0.000910958   -0.000702449
     52        1           0.000215508    0.000061158   -0.000363040
     53        1          -0.000178800    0.000287558    0.000146110
     54        1          -0.001077533   -0.000260247   -0.000358182
     55        1           0.000222050    0.000103571    0.000729696
     56        1          -0.000199691   -0.000063602    0.000054414
     57        1           0.000055050   -0.000213053    0.000042833
     58        1          -0.000021164    0.000010965   -0.000229050
     59        1           0.001807480   -0.002851488    0.000314777
     60        1          -0.000396753    0.000138696    0.000347263
     61        1          -0.000191510   -0.000211307    0.000100284
     62        1          -0.000358106    0.000037753   -0.000174356
     63        1           0.003981059    0.001222541    0.004239568
     64        1          -0.000764210   -0.000071376   -0.000015569
     65        1          -0.000042494    0.000414878    0.000355207
     66        1           0.000174659   -0.000198195    0.000052501
     67        1           0.000185454    0.000403791   -0.000108452
     68        1          -0.000306938    0.000315407    0.000033602
     69        1           0.000964417   -0.000315686   -0.000144042
     70        1           0.000123039    0.000199767   -0.000129370
     71        1          -0.000086130    0.000302105   -0.000149526
     72        1          -0.001144793    0.001397645    0.000116135
     73        1           0.000291877    0.000119999    0.000355843
     74        1           0.000118476    0.000176893    0.000379721
     75        1          -0.000361114   -0.000392929    0.000023057
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006198965 RMS     0.001254531

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.015613340 RMS     0.001687794
 Search for a local minimum.
 Step number  23 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   19   20   21   23   22
 DE=  7.62D-04 DEPred=-6.45D-04 R=-1.18D+00
 Trust test=-1.18D+00 RLast= 9.89D-01 DXMaxT set to 4.94D-01
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.55077.
 Iteration  1 RMS(Cart)=  0.14220111 RMS(Int)=  0.00332709
 Iteration  2 RMS(Cart)=  0.01251976 RMS(Int)=  0.00002749
 Iteration  3 RMS(Cart)=  0.00005865 RMS(Int)=  0.00002471
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002471
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64037   0.00439   0.00400   0.00000   0.00400   2.64437
    R2        2.65662   0.00332   0.00051   0.00000   0.00051   2.65713
    R3        3.03326   0.00012   0.00028   0.00000   0.00028   3.03355
    R4        3.32606  -0.00165  -0.00491   0.00000  -0.00491   3.32115
    R5        2.59585  -0.00110  -0.00022   0.00000  -0.00022   2.59563
    R6        2.59509  -0.00037  -0.00039   0.00000  -0.00039   2.59470
    R7        2.59724   0.00025   0.00019   0.00000   0.00019   2.59743
    R8        2.73019  -0.00333  -0.00293   0.00000  -0.00296   2.72722
    R9        2.60942  -0.00077  -0.00166   0.00000  -0.00169   2.60774
   R10        2.58070  -0.00243   0.00226   0.00000   0.00226   2.58296
   R11        1.83153   0.00145   0.00009   0.00000   0.00009   1.83162
   R12        2.33081   0.00024   0.00000   0.00000   0.00000   2.33082
   R13        2.66653   0.00015  -0.00041   0.00000  -0.00041   2.66612
   R14        1.88975  -0.00068   0.00082   0.00000   0.00082   1.89057
   R15        2.56042   0.00009   0.00048   0.00000   0.00048   2.56090
   R16        2.52983   0.00067   0.00002   0.00000   0.00002   2.52985
   R17        2.89539  -0.00303  -0.00103   0.00000  -0.00104   2.89435
   R18        2.90062  -0.00099  -0.00018   0.00000  -0.00018   2.90044
   R19        2.90228  -0.00167  -0.00290   0.00000  -0.00290   2.89938
   R20        2.82183  -0.00196  -0.00121   0.00000  -0.00119   2.82065
   R21        2.12535   0.00004  -0.00087   0.00000  -0.00087   2.12448
   R22        2.12069  -0.00020  -0.00007   0.00000  -0.00007   2.12062
   R23        2.86312  -0.00053  -0.00099   0.00000  -0.00099   2.86213
   R24        2.12703  -0.00102  -0.00215   0.00000  -0.00215   2.12488
   R25        2.12344  -0.00093  -0.00086   0.00000  -0.00086   2.12257
   R26        2.86253  -0.00104  -0.00097   0.00000  -0.00097   2.86155
   R27        2.12030  -0.00031  -0.00106   0.00000  -0.00106   2.11924
   R28        2.12469  -0.00142  -0.00126   0.00000  -0.00126   2.12343
   R29        2.56917   0.00567  -0.00227   0.00000  -0.00224   2.56693
   R30        2.82942   0.00527   0.00019   0.00000   0.00019   2.82961
   R31        2.77648  -0.00047  -0.00009   0.00000  -0.00008   2.77640
   R32        2.81838  -0.00044  -0.00096   0.00000  -0.00096   2.81742
   R33        2.12303  -0.00053  -0.00090   0.00000  -0.00090   2.12213
   R34        2.12357   0.00037  -0.00027   0.00000  -0.00027   2.12330
   R35        2.88831   0.00012  -0.00144   0.00000  -0.00144   2.88687
   R36        2.84453   0.00129   0.00057   0.00000   0.00057   2.84510
   R37        2.14357  -0.00037  -0.00005   0.00000  -0.00005   2.14352
   R38        2.84992  -0.00033  -0.00012   0.00000  -0.00012   2.84980
   R39        2.12287  -0.00034  -0.00043   0.00000  -0.00043   2.12244
   R40        2.11914   0.00004  -0.00031   0.00000  -0.00031   2.11883
   R41        2.84741   0.00009   0.00043   0.00000   0.00043   2.84784
   R42        2.12366  -0.00109  -0.00113   0.00000  -0.00113   2.12253
   R43        2.12278  -0.00064  -0.00154   0.00000  -0.00154   2.12124
   R44        2.64750  -0.00300  -0.00158   0.00000  -0.00157   2.64594
   R45        2.63935   0.00214   0.00229   0.00000   0.00229   2.64164
   R46        2.64328   0.00008  -0.00015   0.00000  -0.00015   2.64314
   R47        2.64739   0.00007  -0.00027   0.00000  -0.00027   2.64711
   R48        2.11074  -0.00009  -0.00032   0.00000  -0.00032   2.11042
   R49        2.11077  -0.00018  -0.00040   0.00000  -0.00040   2.11037
   R50        2.11088  -0.00014  -0.00031   0.00000  -0.00031   2.11057
   R51        2.11040   0.00007  -0.00042   0.00000  -0.00042   2.10998
   R52        2.11105  -0.00026  -0.00030   0.00000  -0.00030   2.11075
   R53        2.11091  -0.00006  -0.00027   0.00000  -0.00027   2.11064
   R54        2.66477  -0.00354  -0.00074   0.00000  -0.00073   2.66404
   R55        2.09120  -0.00404  -0.00082   0.00000  -0.00082   2.09038
   R56        2.63745  -0.00123  -0.00202   0.00000  -0.00203   2.63542
   R57        2.07918   0.00056   0.00056   0.00000   0.00056   2.07974
   R58        2.63652  -0.00042  -0.00059   0.00000  -0.00059   2.63594
   R59        2.07859  -0.00011  -0.00025   0.00000  -0.00025   2.07834
   R60        2.63299  -0.00021  -0.00004   0.00000  -0.00004   2.63295
   R61        2.08001  -0.00020  -0.00028   0.00000  -0.00028   2.07973
   R62        2.66912  -0.00154  -0.00039   0.00000  -0.00039   2.66873
   R63        2.62561   0.00002   0.00074   0.00000   0.00073   2.62634
   R64        2.08092  -0.00021  -0.00036   0.00000  -0.00036   2.08056
   R65        2.08040  -0.00038  -0.00038   0.00000  -0.00038   2.08001
   R66        2.63415   0.00000   0.00033   0.00000   0.00033   2.63449
   R67        2.07705   0.00102   0.00094   0.00000   0.00094   2.07799
   R68        2.63680  -0.00005   0.00001   0.00000   0.00001   2.63681
   R69        2.07942  -0.00025  -0.00030   0.00000  -0.00030   2.07913
   R70        2.07904  -0.00033  -0.00030   0.00000  -0.00030   2.07874
   R71        2.65325  -0.00103  -0.00056   0.00000  -0.00056   2.65269
   R72        2.64720  -0.00091  -0.00041   0.00000  -0.00041   2.64678
   R73        2.08442  -0.00042  -0.00013   0.00000  -0.00013   2.08429
   R74        2.63263  -0.00121  -0.00069   0.00000  -0.00069   2.63193
   R75        2.08327  -0.00039  -0.00037   0.00000  -0.00037   2.08291
   R76        2.67307  -0.00104  -0.00070   0.00000  -0.00070   2.67237
   R77        2.87727  -0.00097  -0.00074   0.00000  -0.00074   2.87653
   R78        2.09241  -0.00017  -0.00057   0.00000  -0.00057   2.09184
    A1        2.04397  -0.00208  -0.00439   0.00000  -0.00436   2.03960
    A2        1.91177   0.00126  -0.00132   0.00000  -0.00134   1.91043
    A3        1.84042   0.00287   0.01148   0.00000   0.01149   1.85191
    A4        1.98396   0.00005   0.00109   0.00000   0.00109   1.98505
    A5        1.83601   0.00110   0.00212   0.00000   0.00213   1.83814
    A6        1.82667  -0.00315  -0.00844   0.00000  -0.00845   1.81822
    A7        2.05851   0.00042   0.00443   0.00000   0.00455   2.06306
    A8        1.91643  -0.00040  -0.00723   0.00000  -0.00723   1.90920
    A9        2.21713  -0.00340   0.01686   0.00000   0.01699   2.23412
   A10        2.07973   0.00297  -0.00572   0.00000  -0.00558   2.07415
   A11        1.96319   0.00057  -0.00542   0.00000  -0.00528   1.95791
   A12        2.06321  -0.00011  -0.00012   0.00000  -0.00012   2.06309
   A13        1.92647   0.00048   0.00764   0.00000   0.00767   1.93414
   A14        1.87171   0.00026  -0.00092   0.00000  -0.00093   1.87077
   A15        1.83924  -0.00054  -0.00044   0.00000  -0.00045   1.83880
   A16        1.95818  -0.00130  -0.00753   0.00000  -0.00754   1.95064
   A17        1.93137   0.00010   0.00139   0.00000   0.00139   1.93276
   A18        1.93229   0.00107   0.00035   0.00000   0.00036   1.93265
   A19        1.95314   0.00075  -0.00054   0.00000  -0.00040   1.95274
   A20        1.90447   0.00005   0.00419   0.00000   0.00416   1.90863
   A21        1.90474  -0.00015  -0.00193   0.00000  -0.00198   1.90276
   A22        1.89075  -0.00016  -0.00110   0.00000  -0.00113   1.88962
   A23        1.92806  -0.00065   0.00022   0.00000   0.00017   1.92823
   A24        1.88113   0.00016  -0.00077   0.00000  -0.00075   1.88038
   A25        1.99884  -0.00115  -0.00404   0.00000  -0.00404   1.99481
   A26        1.87645   0.00023   0.00197   0.00000   0.00197   1.87842
   A27        1.89328   0.00021   0.00035   0.00000   0.00035   1.89363
   A28        1.90499   0.00096  -0.00037   0.00000  -0.00037   1.90462
   A29        1.91574  -0.00006   0.00112   0.00000   0.00112   1.91686
   A30        1.87002  -0.00013   0.00130   0.00000   0.00130   1.87133
   A31        1.99254  -0.00111  -0.00160   0.00000  -0.00160   1.99094
   A32        1.88196   0.00022   0.00026   0.00000   0.00026   1.88222
   A33        1.88685   0.00030  -0.00163   0.00000  -0.00163   1.88522
   A34        1.91242   0.00058   0.00278   0.00000   0.00278   1.91520
   A35        1.89872   0.00026   0.00029   0.00000   0.00030   1.89901
   A36        1.88875  -0.00023  -0.00011   0.00000  -0.00011   1.88864
   A37        2.07045  -0.00821  -0.00248   0.00000  -0.00257   2.06788
   A38        2.08905   0.00800   0.00155   0.00000   0.00146   2.09051
   A39        2.12358   0.00020   0.00086   0.00000   0.00106   2.12464
   A40        2.19619   0.01561  -0.00042   0.00000  -0.00051   2.19568
   A41        2.05366  -0.00339   0.00349   0.00000   0.00368   2.05734
   A42        2.03235  -0.01218  -0.00280   0.00000  -0.00289   2.02946
   A43        1.94323   0.00160  -0.00247   0.00000  -0.00247   1.94076
   A44        1.91715  -0.00088   0.00149   0.00000   0.00149   1.91864
   A45        1.92039  -0.00022  -0.00204   0.00000  -0.00205   1.91834
   A46        1.91990  -0.00058   0.00024   0.00000   0.00024   1.92015
   A47        1.89032  -0.00024   0.00308   0.00000   0.00308   1.89340
   A48        1.87130   0.00028  -0.00021   0.00000  -0.00021   1.87110
   A49        1.94839   0.00260   0.00470   0.00000   0.00470   1.95308
   A50        1.95523   0.00198  -0.00522   0.00000  -0.00520   1.95003
   A51        1.87009  -0.00337   0.00002   0.00000   0.00002   1.87011
   A52        1.93361  -0.00019   0.00740   0.00000   0.00740   1.94101
   A53        1.88053   0.00028  -0.00680   0.00000  -0.00681   1.87372
   A54        1.87160  -0.00166  -0.00076   0.00000  -0.00077   1.87083
   A55        1.93647  -0.00012  -0.00003   0.00000  -0.00003   1.93644
   A56        1.90647   0.00003   0.00007   0.00000   0.00007   1.90654
   A57        1.91924   0.00017   0.00186   0.00000   0.00186   1.92110
   A58        1.91702   0.00006  -0.00018   0.00000  -0.00018   1.91683
   A59        1.90920   0.00004  -0.00043   0.00000  -0.00043   1.90877
   A60        1.87440  -0.00019  -0.00133   0.00000  -0.00133   1.87308
   A61        1.93900   0.00128   0.00309   0.00000   0.00304   1.94204
   A62        2.10878   0.00157   0.00132   0.00000   0.00146   2.11024
   A63        2.23257  -0.00269  -0.00369   0.00000  -0.00374   2.22883
   A64        1.95446  -0.00080  -0.00159   0.00000  -0.00159   1.95286
   A65        1.89723   0.00042  -0.00097   0.00000  -0.00097   1.89626
   A66        1.91099   0.00016   0.00416   0.00000   0.00415   1.91514
   A67        1.91422  -0.00011  -0.00177   0.00000  -0.00176   1.91246
   A68        1.91320   0.00051   0.00021   0.00000   0.00021   1.91341
   A69        1.87185  -0.00015   0.00002   0.00000   0.00002   1.87187
   A70        2.10745   0.00753   0.00461   0.00000   0.00460   2.11205
   A71        2.09218  -0.00572  -0.00791   0.00000  -0.00792   2.08425
   A72        2.08320  -0.00181   0.00311   0.00000   0.00314   2.08635
   A73        2.10387  -0.00090   0.00089   0.00000   0.00089   2.10476
   A74        2.09681   0.00136  -0.00109   0.00000  -0.00109   2.09572
   A75        2.08219  -0.00046   0.00030   0.00000   0.00031   2.08250
   A76        1.93314   0.00021   0.00051   0.00000   0.00051   1.93365
   A77        1.92116   0.00011   0.00045   0.00000   0.00045   1.92161
   A78        1.93069   0.00019   0.00045   0.00000   0.00045   1.93113
   A79        1.89326  -0.00014  -0.00028   0.00000  -0.00028   1.89299
   A80        1.89204  -0.00022  -0.00072   0.00000  -0.00072   1.89132
   A81        1.89252  -0.00016  -0.00046   0.00000  -0.00046   1.89205
   A82        1.92775   0.00048   0.00176   0.00000   0.00176   1.92950
   A83        1.92060   0.00009   0.00000   0.00000   0.00000   1.92060
   A84        1.93226   0.00037   0.00091   0.00000   0.00091   1.93317
   A85        1.89697  -0.00021  -0.00097   0.00000  -0.00097   1.89600
   A86        1.89163  -0.00056  -0.00126   0.00000  -0.00126   1.89037
   A87        1.89377  -0.00020  -0.00053   0.00000  -0.00053   1.89325
   A88        2.10578   0.00137  -0.00231   0.00000  -0.00227   2.10351
   A89        2.08025   0.00202  -0.00091   0.00000  -0.00093   2.07931
   A90        2.09709  -0.00339   0.00325   0.00000   0.00323   2.10032
   A91        2.09822   0.00078  -0.00110   0.00000  -0.00109   2.09713
   A92        2.09994  -0.00084  -0.00300   0.00000  -0.00300   2.09694
   A93        2.08502   0.00006   0.00409   0.00000   0.00409   2.08910
   A94        2.09893   0.00056   0.00009   0.00000   0.00009   2.09903
   A95        2.09394  -0.00044  -0.00058   0.00000  -0.00058   2.09335
   A96        2.09029  -0.00012   0.00050   0.00000   0.00050   2.09079
   A97        2.09992   0.00008  -0.00016   0.00000  -0.00017   2.09975
   A98        2.09033   0.00013  -0.00092   0.00000  -0.00092   2.08941
   A99        2.09293  -0.00021   0.00109   0.00000   0.00109   2.09402
   A100       2.09790  -0.00213   0.00825   0.00000   0.00823   2.10613
   A101       2.10429   0.00107  -0.00837   0.00000  -0.00839   2.09590
   A102       2.08035   0.00109   0.00006   0.00000   0.00010   2.08045
   A103       2.11146  -0.00079  -0.00186   0.00000  -0.00186   2.10960
   A104       2.08621   0.00049   0.00243   0.00000   0.00243   2.08864
   A105       2.08549   0.00030  -0.00055   0.00000  -0.00055   2.08494
   A106       2.08687  -0.00067   0.00236   0.00000   0.00238   2.08925
   A107       2.10345   0.00044   0.00042   0.00000   0.00041   2.10386
   A108       2.09286   0.00022  -0.00279   0.00000  -0.00279   2.09007
   A109       2.09771  -0.00030  -0.00030   0.00000  -0.00030   2.09741
   A110       2.09322   0.00022   0.00037   0.00000   0.00037   2.09359
   A111       2.09226   0.00008  -0.00008   0.00000  -0.00008   2.09218
   A112       2.09678   0.00010  -0.00018   0.00000  -0.00018   2.09660
   A113       2.09233  -0.00008   0.00007   0.00000   0.00007   2.09240
   A114       2.09407  -0.00002   0.00011   0.00000   0.00011   2.09418
   A115       2.09081   0.00003   0.00025   0.00000   0.00026   2.09107
   A116       2.09638  -0.00006  -0.00036   0.00000  -0.00036   2.09603
   A117       2.09598   0.00003   0.00011   0.00000   0.00011   2.09609
   A118       2.05597   0.00146  -0.00207   0.00000  -0.00207   2.05389
   A119       2.08874  -0.00127   0.00239   0.00000   0.00240   2.09114
   A120       2.13729  -0.00017  -0.00010   0.00000  -0.00010   2.13719
   A121       2.08140   0.00006  -0.00026   0.00000  -0.00026   2.08114
   A122       2.09867  -0.00027  -0.00117   0.00000  -0.00117   2.09750
   A123       2.10307   0.00021   0.00145   0.00000   0.00146   2.10453
   A124       2.06400   0.00040   0.00060   0.00000   0.00060   2.06460
   A125       2.10971  -0.00006  -0.00046   0.00000  -0.00046   2.10926
   A126       2.10947  -0.00033  -0.00014   0.00000  -0.00014   2.10932
   A127       2.07626   0.00019  -0.00020   0.00000  -0.00019   2.07606
   A128       2.11869  -0.00067   0.00165   0.00000   0.00165   2.12034
   A129       2.08798   0.00048  -0.00135   0.00000  -0.00135   2.08663
   A130       2.14413  -0.00037   0.00009   0.00000   0.00009   2.14422
   A131       2.03210   0.00057   0.00093   0.00000   0.00094   2.03303
   A132       2.10693  -0.00020  -0.00101   0.00000  -0.00101   2.10591
   A133       1.82324   0.00035   0.00001   0.00000   0.00001   1.82325
   A134       1.81940   0.00023  -0.00012   0.00000  -0.00012   1.81928
   A135       2.00315  -0.00096  -0.00037   0.00000  -0.00037   2.00278
   A136       1.82111   0.00008   0.00014   0.00000   0.00014   1.82125
   A137       1.99349   0.00022  -0.00043   0.00000  -0.00043   1.99306
   A138       1.98306   0.00017   0.00079   0.00000   0.00079   1.98384
    D1        2.70557  -0.00111   0.02101   0.00000   0.02101   2.72658
    D2       -0.68370  -0.00023   0.05503   0.00000   0.05504  -0.62866
    D3        0.38218   0.00062   0.02744   0.00000   0.02743   0.40961
    D4       -3.00709   0.00150   0.06146   0.00000   0.06146  -2.94562
    D5       -1.61163   0.00117   0.02942   0.00000   0.02941  -1.58222
    D6        1.28229   0.00205   0.06344   0.00000   0.06344   1.34573
    D7        1.38782   0.00052  -0.06151   0.00000  -0.06149   1.32633
    D8       -1.70263   0.00016  -0.06664   0.00000  -0.06662  -1.76925
    D9       -2.72416   0.00017  -0.05941   0.00000  -0.05942  -2.78358
   D10        0.46858  -0.00020  -0.06453   0.00000  -0.06454   0.40403
   D11       -0.62848  -0.00074  -0.06112   0.00000  -0.06113  -0.68961
   D12        2.56426  -0.00110  -0.06625   0.00000  -0.06626   2.49800
   D13       -0.80352   0.00032   0.02334   0.00000   0.02332  -0.78020
   D14        1.33442  -0.00082   0.01811   0.00000   0.01810   1.35252
   D15       -2.88931   0.00027   0.01785   0.00000   0.01785  -2.87146
   D16       -2.91857   0.00065   0.00562   0.00000   0.00562  -2.91295
   D17        0.29775  -0.00137  -0.00506   0.00000  -0.00503   0.29271
   D18       -0.11284  -0.00295   0.07845   0.00000   0.07845  -0.03439
   D19        3.04385  -0.00232   0.08196   0.00000   0.08196   3.12581
   D20       -0.89951   0.00227   0.08402   0.00000   0.08400  -0.81551
   D21        2.28089   0.00152   0.08570   0.00000   0.08568   2.36657
   D22        2.47589   0.00110   0.05211   0.00000   0.05213   2.52802
   D23       -0.62689   0.00035   0.05379   0.00000   0.05380  -0.57309
   D24       -3.09073  -0.00056  -0.00837   0.00000  -0.00838  -3.09910
   D25       -0.00180  -0.00022  -0.00303   0.00000  -0.00303  -0.00483
   D26       -0.00807   0.00028   0.00523   0.00000   0.00522  -0.00285
   D27        3.12462   0.00029   0.00754   0.00000   0.00754   3.13216
   D28        0.83016   0.00046  -0.00982   0.00000  -0.00979   0.82038
   D29       -1.26213   0.00017  -0.01089   0.00000  -0.01088  -1.27302
   D30        2.96959   0.00003  -0.01125   0.00000  -0.01122   2.95837
   D31       -1.25622   0.00066  -0.00882   0.00000  -0.00882  -1.26503
   D32        2.93467   0.00037  -0.00989   0.00000  -0.00991   2.92476
   D33        0.88321   0.00023  -0.01025   0.00000  -0.01025   0.87297
   D34        2.85929   0.00015  -0.00483   0.00000  -0.00482   2.85447
   D35        0.76699  -0.00015  -0.00590   0.00000  -0.00592   0.76108
   D36       -1.28447  -0.00028  -0.00626   0.00000  -0.00625  -1.29072
   D37        2.88819   0.00061  -0.02798   0.00000  -0.02799   2.86020
   D38        0.76817  -0.00003  -0.02632   0.00000  -0.02633   0.74184
   D39       -1.24861  -0.00011  -0.02906   0.00000  -0.02907  -1.27768
   D40       -1.27689   0.00059  -0.02372   0.00000  -0.02370  -1.30059
   D41        2.88628  -0.00006  -0.02206   0.00000  -0.02205   2.86423
   D42        0.86950  -0.00013  -0.02480   0.00000  -0.02478   0.84472
   D43        0.89028   0.00056  -0.02712   0.00000  -0.02713   0.86315
   D44       -1.22973  -0.00008  -0.02547   0.00000  -0.02547  -1.25520
   D45        3.03667  -0.00016  -0.02820   0.00000  -0.02821   3.00847
   D46        0.81715  -0.00020   0.01648   0.00000   0.01649   0.83364
   D47        2.94656  -0.00003   0.01916   0.00000   0.01918   2.96574
   D48       -1.29830  -0.00003   0.01832   0.00000   0.01833  -1.27997
   D49       -1.26539  -0.00051   0.00687   0.00000   0.00686  -1.25853
   D50        0.86402  -0.00034   0.00956   0.00000   0.00955   0.87356
   D51        2.90234  -0.00034   0.00871   0.00000   0.00870   2.91104
   D52        2.83538   0.00032   0.01532   0.00000   0.01532   2.85070
   D53       -1.31840   0.00049   0.01801   0.00000   0.01801  -1.30039
   D54        0.71993   0.00050   0.01717   0.00000   0.01716   0.73709
   D55        2.76405   0.00050  -0.02142   0.00000  -0.02144   2.74261
   D56       -0.39294  -0.00008  -0.02500   0.00000  -0.02502  -0.41797
   D57       -1.41882   0.00091  -0.01728   0.00000  -0.01726  -1.43608
   D58        1.70737   0.00033  -0.02086   0.00000  -0.02085   1.68653
   D59        0.63796   0.00064  -0.01874   0.00000  -0.01875   0.61920
   D60       -2.51904   0.00006  -0.02232   0.00000  -0.02234  -2.54138
   D61       -3.07603  -0.00071  -0.03850   0.00000  -0.03850  -3.11453
   D62        1.07609  -0.00045  -0.03817   0.00000  -0.03817   1.03793
   D63       -0.98006  -0.00013  -0.03758   0.00000  -0.03758  -1.01764
   D64       -0.97174  -0.00048  -0.03894   0.00000  -0.03894  -1.01068
   D65       -3.10280  -0.00022  -0.03861   0.00000  -0.03861  -3.14141
   D66        1.12423   0.00010  -0.03802   0.00000  -0.03802   1.08621
   D67        1.07293  -0.00012  -0.03694   0.00000  -0.03694   1.03599
   D68       -1.05813   0.00015  -0.03661   0.00000  -0.03661  -1.09474
   D69       -3.11428   0.00046  -0.03602   0.00000  -0.03602   3.13288
   D70       -3.09668   0.00006   0.00551   0.00000   0.00551  -3.09116
   D71       -0.98086   0.00008   0.00531   0.00000   0.00531  -0.97555
   D72        1.07201  -0.00002   0.00482   0.00000   0.00482   1.07683
   D73        1.07391   0.00011   0.00422   0.00000   0.00422   1.07814
   D74       -3.09345   0.00014   0.00402   0.00000   0.00402  -3.08944
   D75       -1.04059   0.00003   0.00354   0.00000   0.00353  -1.03705
   D76       -0.98781  -0.00010   0.00258   0.00000   0.00258  -0.98523
   D77        1.12801  -0.00008   0.00237   0.00000   0.00237   1.13038
   D78       -3.10230  -0.00018   0.00189   0.00000   0.00189  -3.10042
   D79       -0.08884  -0.00142   0.03447   0.00000   0.03447  -0.05436
   D80        3.00312  -0.00085   0.04226   0.00000   0.04224   3.04536
   D81        3.06832  -0.00070   0.03814   0.00000   0.03814   3.10646
   D82       -0.12291  -0.00013   0.04593   0.00000   0.04591  -0.07700
   D83        1.07335  -0.00022  -0.05095   0.00000  -0.05094   1.02241
   D84       -1.10678  -0.00348  -0.06036   0.00000  -0.06036  -1.16714
   D85        3.12838  -0.00049  -0.05657   0.00000  -0.05656   3.07182
   D86       -2.01915  -0.00099  -0.05876   0.00000  -0.05876  -2.07791
   D87        2.08391  -0.00425  -0.06818   0.00000  -0.06819   2.01573
   D88        0.03589  -0.00126  -0.06438   0.00000  -0.06439  -0.02850
   D89        0.19909   0.00085  -0.03090   0.00000  -0.03088   0.16822
   D90       -2.85409  -0.00178  -0.04381   0.00000  -0.04380  -2.89789
   D91       -2.98744   0.00214  -0.02381   0.00000  -0.02380  -3.01124
   D92        0.24256  -0.00048  -0.03672   0.00000  -0.03673   0.20583
   D93       -2.12128   0.00072   0.08096   0.00000   0.08096  -2.04032
   D94        1.04755   0.00063   0.07562   0.00000   0.07562   1.12317
   D95        0.00818   0.00028   0.08135   0.00000   0.08135   0.08953
   D96       -3.10617   0.00019   0.07601   0.00000   0.07601  -3.03016
   D97        2.04825   0.00016   0.08302   0.00000   0.08302   2.13127
   D98       -1.06610   0.00007   0.07768   0.00000   0.07768  -0.98843
   D99        1.33863  -0.00215  -0.00810   0.00000  -0.00809   1.33054
   D100      -2.82690  -0.00251  -0.01199   0.00000  -0.01197  -2.83887
   D101      -0.78719  -0.00237  -0.01019   0.00000  -0.01018  -0.79737
   D102      -2.75244   0.00225  -0.00568   0.00000  -0.00570  -2.75814
   D103      -0.63478   0.00189  -0.00957   0.00000  -0.00958  -0.64436
   D104       1.40493   0.00203  -0.00777   0.00000  -0.00778   1.39714
   D105      -0.71013   0.00031  -0.00658   0.00000  -0.00658  -0.71671
   D106       1.40754  -0.00006  -0.01047   0.00000  -0.01047   1.39707
   D107      -2.83594   0.00009  -0.00867   0.00000  -0.00867  -2.84461
   D108       1.30109   0.00582   0.10289   0.00000   0.10290   1.40399
   D109      -1.86938   0.00594   0.09643   0.00000   0.09643  -1.77295
   D110      -0.88719   0.00106   0.09497   0.00000   0.09497  -0.79222
   D111       2.22553   0.00118   0.08851   0.00000   0.08850   2.31403
   D112      -2.93498   0.00181   0.09957   0.00000   0.09957  -2.83541
   D113       0.17773   0.00193   0.09310   0.00000   0.09310   0.27083
   D114      -1.03328  -0.00004   0.00026   0.00000   0.00026  -1.03303
   D115      -3.12695  -0.00007  -0.00002   0.00000  -0.00002  -3.12697
   D116       1.06507  -0.00006  -0.00002   0.00000  -0.00002   1.06505
   D117       3.14030  -0.00005   0.00031   0.00000   0.00031   3.14061
   D118       1.04663  -0.00008   0.00004   0.00000   0.00004   1.04667
   D119      -1.04454  -0.00007   0.00004   0.00000   0.00004  -1.04450
   D120       1.08711   0.00012   0.00228   0.00000   0.00228   1.08939
   D121      -1.00655   0.00009   0.00201   0.00000   0.00201  -1.00455
   D122      -3.09772   0.00010   0.00201   0.00000   0.00201  -3.09571
   D123      -1.01503   0.00010  -0.00158   0.00000  -0.00158  -1.01661
   D124      -3.10950   0.00000  -0.00149   0.00000  -0.00149  -3.11099
   D125       1.08032  -0.00004  -0.00142   0.00000  -0.00142   1.07889
   D126      -3.12287   0.00017   0.00188   0.00000   0.00188  -3.12099
   D127       1.06585   0.00007   0.00197   0.00000   0.00197   1.06782
   D128      -1.02752   0.00003   0.00204   0.00000   0.00204  -1.02548
   D129       1.10952   0.00012   0.00277   0.00000   0.00277   1.11229
   D130      -0.98495   0.00002   0.00286   0.00000   0.00286  -0.98209
   D131      -3.07832  -0.00002   0.00293   0.00000   0.00293  -3.07539
   D132      -3.13857   0.00181  -0.02706   0.00000  -0.02704   3.11758
   D133      -0.00956   0.00195  -0.02449   0.00000  -0.02447  -0.03403
   D134       0.03175   0.00175  -0.02038   0.00000  -0.02038   0.01137
   D135      -3.12243   0.00189  -0.01781   0.00000  -0.01781  -3.14024
   D136      -3.12595  -0.00171   0.01366   0.00000   0.01368  -3.11227
   D137       0.01176  -0.00065   0.01269   0.00000   0.01270   0.02446
   D138      -0.01283  -0.00143   0.00733   0.00000   0.00733  -0.00550
   D139       3.12489  -0.00037   0.00636   0.00000   0.00635   3.13124
   D140      -3.12254  -0.00012  -0.00289   0.00000  -0.00288  -3.12542
   D141       0.01164   0.00016  -0.00134   0.00000  -0.00134   0.01030
   D142      -0.00795  -0.00001   0.00239   0.00000   0.00239  -0.00556
   D143       3.12622   0.00028   0.00394   0.00000   0.00394   3.13016
   D144       3.12148   0.00007   0.00339   0.00000   0.00339   3.12487
   D145      -0.01735   0.00008   0.00208   0.00000   0.00209  -0.01527
   D146       0.00679  -0.00001  -0.00189   0.00000  -0.00189   0.00490
   D147      -3.13205   0.00000  -0.00319   0.00000  -0.00319  -3.13524
   D148      -3.13800  -0.00148   0.02303   0.00000   0.02304  -3.11496
   D149      -0.03468  -0.00073   0.02117   0.00000   0.02119  -0.01349
   D150       0.01630  -0.00165   0.02046   0.00000   0.02047   0.03677
   D151       3.11962  -0.00091   0.01860   0.00000   0.01862   3.13824
   D152      -0.00290   0.00008   0.00481   0.00000   0.00480   0.00190
   D153      -3.13604   0.00046  -0.00209   0.00000  -0.00209  -3.13813
   D154      -3.14065  -0.00097   0.00579   0.00000   0.00579  -3.13486
   D155       0.00940  -0.00059  -0.00110   0.00000  -0.00110   0.00830
   D156       0.00470   0.00000  -0.00151   0.00000  -0.00151   0.00319
   D157      -3.13634   0.00006  -0.00161   0.00000  -0.00161  -3.13794
   D158      -3.12949  -0.00028  -0.00305   0.00000  -0.00305  -3.13254
   D159       0.01266  -0.00022  -0.00314   0.00000  -0.00314   0.00952
   D160      -0.00235   0.00003   0.00049   0.00000   0.00049  -0.00185
   D161      -3.14056  -0.00006  -0.00015   0.00000  -0.00015  -3.14071
   D162       3.13648   0.00002   0.00180   0.00000   0.00180   3.13828
   D163      -0.00173  -0.00007   0.00116   0.00000   0.00116  -0.00057
   D164       3.12185  -0.00002  -0.01039   0.00000  -0.01037   3.11147
   D165      -0.02199   0.00066  -0.00582   0.00000  -0.00582  -0.02781
   D166       0.01868  -0.00069  -0.00892   0.00000  -0.00891   0.00977
   D167      -3.12516  -0.00001  -0.00436   0.00000  -0.00435  -3.12952
   D168      -0.00013   0.00101  -0.00394   0.00000  -0.00394  -0.00407
   D169      -3.13949   0.00033  -0.00846   0.00000  -0.00846   3.13523
   D170       3.13301   0.00063   0.00295   0.00000   0.00295   3.13595
   D171      -0.00635  -0.00005  -0.00158   0.00000  -0.00157  -0.00793
   D172      -0.00019   0.00002   0.00009   0.00000   0.00009  -0.00009
   D173       3.13828   0.00008   0.00059   0.00000   0.00059   3.13887
   D174       3.14085  -0.00004   0.00019   0.00000   0.00019   3.14104
   D175      -0.00387   0.00002   0.00069   0.00000   0.00069  -0.00319
   D176      -0.00099  -0.00003   0.00041   0.00000   0.00041  -0.00057
   D177      -3.13945  -0.00009  -0.00008   0.00000  -0.00008  -3.13953
   D178       3.13722   0.00006   0.00105   0.00000   0.00105   3.13828
   D179      -0.00124  -0.00001   0.00056   0.00000   0.00056  -0.00068
   D180       3.09276   0.00044   0.00501   0.00000   0.00501   3.09777
   D181      -0.05813   0.00035   0.00908   0.00000   0.00907  -0.04905
   D182       0.00479   0.00002  -0.00032   0.00000  -0.00032   0.00447
   D183       3.13708  -0.00008   0.00375   0.00000   0.00375   3.14083
   D184       0.00200   0.00013   0.00154   0.00000   0.00154   0.00354
   D185      -3.13651  -0.00004   0.00062   0.00000   0.00061  -3.13589
   D186      -3.13027   0.00023  -0.00254   0.00000  -0.00253  -3.13281
   D187       0.01441   0.00005  -0.00346   0.00000  -0.00346   0.01095
   D188      -0.01113  -0.00008   0.00048   0.00000   0.00049  -0.01065
   D189       3.10600  -0.00003   0.00658   0.00000   0.00658   3.11258
   D190       3.12738   0.00009   0.00141   0.00000   0.00141   3.12878
   D191      -0.03868   0.00015   0.00751   0.00000   0.00750  -0.03118
   D192       0.01476  -0.00013  -0.00403   0.00000  -0.00402   0.01074
   D193      -3.11756  -0.00015  -0.00644   0.00000  -0.00644  -3.12400
   D194      -3.10281  -0.00017  -0.01004   0.00000  -0.01004  -3.11285
   D195       0.04806  -0.00019  -0.01246   0.00000  -0.01246   0.03560
   D196       0.34706   0.00011  -0.10865   0.00000  -0.10865   0.23841
   D197       2.45211  -0.00001  -0.10927   0.00000  -0.10927   2.34284
   D198      -1.74455   0.00040  -0.10882   0.00000  -0.10882  -1.85337
   D199      -2.81916   0.00016  -0.10250   0.00000  -0.10250  -2.92166
   D200      -0.71411   0.00005  -0.10312   0.00000  -0.10312  -0.81723
   D201       1.37241   0.00045  -0.10267   0.00000  -0.10267   1.26974
         Item               Value     Threshold  Converged?
 Maximum Force            0.015613     0.000450     NO 
 RMS     Force            0.001688     0.000300     NO 
 Maximum Displacement     0.642139     0.001800     NO 
 RMS     Displacement     0.145990     0.001200     NO 
 Predicted change in Energy=-9.291073D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.973822   -2.960782   -1.176012
      2          9           0       -6.137467    2.369534   -1.293375
      3          9           0       -7.290188    0.938586   -0.136787
      4          9           0       -5.769150    2.145740    0.832367
      5          8           0        4.498030    1.183841    0.289266
      6          8           0        2.016148   -1.606277   -1.604210
      7          8           0        5.145359   -0.288246    1.729553
      8          8           0       -2.679616   -3.969010   -1.841960
      9          8           0       -0.888866   -2.385943   -1.861231
     10          7           0       -1.613017   -3.452019    0.309061
     11          7           0       -4.039999   -1.792882    0.050711
     12          6           0        3.468379    1.686421   -0.588238
     13          6           0        3.055031    0.621426   -1.608431
     14          6           0        2.289250    2.115984    0.295443
     15          6           0        4.090496    2.899912   -1.291401
     16          6           0        2.819309   -0.704247   -0.964266
     17          6           0        3.397189   -1.036278    0.219351
     18          6           0        1.284021    3.011258   -0.398774
     19          6           0        3.191675   -2.318201    0.965371
     20          6           0        5.473086    2.645842   -1.854338
     21          6           0        4.349045   -0.085491    0.809724
     22          6           0        3.583637   -3.534153    0.127760
     23          6           0        1.782729   -2.443247    1.481083
     24          6           0        0.190654    3.416140    0.530443
     25          6           0        6.045171    3.900060   -2.465784
     26          6           0        5.078995   -3.703866    0.049125
     27          6           0        0.741915   -2.860186    0.642428
     28          6           0        1.518639   -2.179167    2.828166
     29          6           0       -1.131865    3.033993    0.282979
     30          6           0        0.477802    4.208201    1.649552
     31          6           0       -0.568258   -3.001452    1.143303
     32          6           0        0.225600   -2.324122    3.330118
     33          6           0       -0.817110   -2.733070    2.507281
     34          6           0       -2.152189    3.432812    1.146442
     35          6           0       -0.543236    4.605943    2.510106
     36          6           0       -1.860280    4.218668    2.260337
     37          6           0       -3.115574   -1.647629   -0.929507
     38          6           0       -3.081532   -0.525725   -1.772516
     39          6           0       -4.030718    0.489495   -1.599014
     40          6           0       -4.974777    0.344354   -0.585376
     41          6           0       -4.946000   -0.821100    0.215079
     42          6           0       -6.015765    1.419883   -0.308496
     43          1           0        3.870360    0.501631   -2.373133
     44          1           0        2.131743    0.967229   -2.144392
     45          1           0        2.710900    2.657021    1.186424
     46          1           0        1.776543    1.193089    0.678868
     47          1           0        3.397390    3.211910   -2.115974
     48          1           0        4.151127    3.739515   -0.547072
     49          1           0        0.853806    2.483375   -1.291717
     50          1           0        1.793711    3.939257   -0.774954
     51          1           0        3.878130   -2.293612    1.868045
     52          1           0        6.146139    2.281564   -1.032292
     53          1           0        5.429637    1.839443   -2.632156
     54          1           0        3.124598   -4.450234    0.587809
     55          1           0        3.160573   -3.433731   -0.907112
     56          1           0        5.388175    4.276062   -3.286877
     57          1           0        7.057482    3.693188   -2.889555
     58          1           0        6.142372    4.704129   -1.696748
     59          1           0        1.674898   -1.210784   -2.420654
     60          1           0        5.554538   -2.792524   -0.386770
     61          1           0        5.331377   -4.580839   -0.594940
     62          1           0        5.512089   -3.874116    1.064465
     63          1           0        0.958633   -3.068572   -0.422111
     64          1           0        2.331165   -1.860311    3.498499
     65          1           0       -1.370371    2.421224   -0.598618
     66          1           0        1.515296    4.517652    1.847148
     67          1           0        0.025958   -2.110827    4.391636
     68          1           0       -1.829379   -2.847221    2.924190
     69          1           0       -3.189671    3.126573    0.948892
     70          1           0       -0.309991    5.228732    3.386593
     71          1           0       -2.666297    4.534584    2.939000
     72          1           0       -2.271348   -4.021406    0.802308
     73          1           0       -2.311580   -0.445726   -2.558194
     74          1           0       -4.031790    1.379442   -2.249318
     75          1           0       -5.693076   -0.973292    1.017613
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0953262      0.0535093      0.0413281
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2831.1103188412 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.437069819605     A.U. after   16 cycles
             Convg  =    0.6266D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000599979   -0.001994169    0.001331351
      2        9           0.000189155    0.000705972    0.000439177
      3        9          -0.000190324    0.000058757    0.000142140
      4        9          -0.000444587   -0.000140370   -0.000018725
      5        8           0.001650260   -0.001592098   -0.000486688
      6        8          -0.001789451    0.001047059   -0.001325269
      7        8           0.001000468    0.000075616    0.000917572
      8        8           0.001343127    0.001787906   -0.001916417
      9        8          -0.001163695    0.000376524   -0.001154303
     10        7           0.002038412   -0.002976758    0.000513896
     11        7           0.000088812    0.000135305   -0.000530644
     12        6          -0.000708270    0.001576662   -0.000312215
     13        6           0.000010638    0.000138994    0.000479444
     14        6           0.000169349    0.000500678    0.000823574
     15        6          -0.000719078    0.000070722    0.000084997
     16        6          -0.000115743   -0.001668301   -0.000948435
     17        6           0.000082183   -0.000096903    0.001504197
     18        6           0.001090754    0.000130811    0.000439615
     19        6           0.000679013   -0.001451348    0.000415468
     20        6           0.000229415   -0.000583895    0.000423365
     21        6          -0.001085832    0.000421667   -0.000861938
     22        6           0.001108930    0.000508906    0.000016286
     23        6           0.000967095    0.001292582   -0.002985029
     24        6          -0.000510541    0.000223031   -0.000816493
     25        6           0.000333927    0.000319165    0.000258685
     26        6           0.000549853   -0.000030595    0.000157023
     27        6          -0.001366583    0.000991481    0.001332070
     28        6           0.000815003   -0.000934721    0.000956051
     29        6           0.000033527   -0.000483300    0.000265928
     30        6           0.000273482   -0.000225408    0.000118668
     31        6          -0.001589167    0.001402622   -0.000026757
     32        6          -0.001040754    0.000119900    0.000258294
     33        6           0.000080917   -0.000647456   -0.000940411
     34        6          -0.000456267    0.000307480   -0.000060293
     35        6          -0.000130596   -0.000084261   -0.000089835
     36        6          -0.000061934   -0.000066455    0.000105445
     37        6          -0.000377092    0.000887553    0.000751120
     38        6          -0.000117250   -0.000120261    0.000062512
     39        6           0.000112503    0.000237184    0.000421404
     40        6          -0.000299845    0.000054478   -0.000189471
     41        6           0.000203432   -0.000636257    0.000041467
     42        6           0.000225306   -0.000079951   -0.000609791
     43        1           0.000071734    0.000271366   -0.000314999
     44        1           0.000104168   -0.000086961    0.000412751
     45        1           0.000182983    0.000270729   -0.000109238
     46        1          -0.000414473   -0.000364628   -0.000425920
     47        1           0.000025713   -0.000106459    0.000019456
     48        1           0.000251646    0.000552620   -0.000596084
     49        1          -0.000158864   -0.000005535    0.000212492
     50        1          -0.000365749   -0.000301880   -0.000070410
     51        1          -0.000141714    0.000557890   -0.000232005
     52        1           0.000095361    0.000074959   -0.000169453
     53        1           0.000000863    0.000268404    0.000010856
     54        1          -0.000612550   -0.000143641   -0.000175105
     55        1           0.000221590    0.000152826    0.000311871
     56        1          -0.000081849   -0.000080053   -0.000037675
     57        1          -0.000030998   -0.000070770    0.000004020
     58        1          -0.000050724   -0.000050879   -0.000082525
     59        1           0.001386351   -0.001535984    0.000478992
     60        1          -0.000339769    0.000067442    0.000135144
     61        1          -0.000122141   -0.000091201    0.000037012
     62        1          -0.000265870    0.000059905   -0.000010713
     63        1           0.000264585   -0.000272828    0.001087500
     64        1          -0.000430723   -0.000111666    0.000034766
     65        1          -0.000059767    0.000259058    0.000257047
     66        1           0.000097528   -0.000036518    0.000012692
     67        1           0.000046466    0.000227847   -0.000044531
     68        1          -0.000124838    0.000144212    0.000007479
     69        1           0.000909754   -0.000293874   -0.000087635
     70        1           0.000064535    0.000141102   -0.000065355
     71        1          -0.000054932    0.000197608   -0.000085454
     72        1          -0.000970485    0.000900350   -0.000011959
     73        1           0.000098433    0.000048714    0.000271749
     74        1           0.000051326    0.000056696    0.000241817
     75        1          -0.000156163   -0.000257405   -0.000003619
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002985029 RMS     0.000693054

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003371435 RMS     0.000633169
 Search for a local minimum.
 Step number  24 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   23   22   24
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00101   0.00210   0.00245   0.00338   0.00385
     Eigenvalues ---    0.00414   0.00468   0.00475   0.00499   0.00547
     Eigenvalues ---    0.00708   0.00791   0.01009   0.01119   0.01328
     Eigenvalues ---    0.01423   0.01432   0.01513   0.01588   0.01604
     Eigenvalues ---    0.01700   0.01738   0.01808   0.01943   0.01989
     Eigenvalues ---    0.02021   0.02142   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02163
     Eigenvalues ---    0.02166   0.02172   0.02195   0.02217   0.02235
     Eigenvalues ---    0.02249   0.02284   0.02291   0.02366   0.02599
     Eigenvalues ---    0.02764   0.03522   0.03634   0.03712   0.03810
     Eigenvalues ---    0.03977   0.04425   0.04609   0.04757   0.04882
     Eigenvalues ---    0.04889   0.04968   0.05062   0.05324   0.05495
     Eigenvalues ---    0.05582   0.05657   0.05665   0.05703   0.05733
     Eigenvalues ---    0.05775   0.06136   0.06472   0.07667   0.08098
     Eigenvalues ---    0.08332   0.08514   0.08584   0.08820   0.09300
     Eigenvalues ---    0.09383   0.10040   0.10109   0.10296   0.10482
     Eigenvalues ---    0.11658   0.12010   0.12203   0.12338   0.12426
     Eigenvalues ---    0.12882   0.13416   0.15468   0.15686   0.15923
     Eigenvalues ---    0.15938   0.15969   0.15995   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16011   0.16028   0.16047
     Eigenvalues ---    0.16072   0.16162   0.16370   0.18326   0.18547
     Eigenvalues ---    0.19564   0.20436   0.21331   0.21886   0.21920
     Eigenvalues ---    0.21994   0.22008   0.22033   0.22210   0.22354
     Eigenvalues ---    0.22557   0.22783   0.23201   0.23343   0.23537
     Eigenvalues ---    0.23560   0.23644   0.24079   0.24535   0.24728
     Eigenvalues ---    0.24873   0.24978   0.24992   0.25016   0.25314
     Eigenvalues ---    0.25488   0.25810   0.26275   0.27848   0.28045
     Eigenvalues ---    0.28473   0.28859   0.29575   0.29697   0.30068
     Eigenvalues ---    0.30179   0.30298   0.30633   0.31523   0.31841
     Eigenvalues ---    0.32114   0.32614   0.33182   0.33511   0.33833
     Eigenvalues ---    0.33860   0.33953   0.34006   0.34049   0.34115
     Eigenvalues ---    0.34143   0.34149   0.34233   0.34262   0.34267
     Eigenvalues ---    0.34272   0.34284   0.34324   0.34336   0.34499
     Eigenvalues ---    0.34541   0.34940   0.35050   0.35164   0.35178
     Eigenvalues ---    0.35201   0.35248   0.35268   0.35271   0.35272
     Eigenvalues ---    0.35349   0.35573   0.35633   0.36110   0.37011
     Eigenvalues ---    0.37984   0.39534   0.40676   0.42204   0.42367
     Eigenvalues ---    0.42695   0.43503   0.43891   0.44240   0.45882
     Eigenvalues ---    0.45952   0.46359   0.46463   0.46487   0.46530
     Eigenvalues ---    0.46802   0.47405   0.47711   0.48723   0.48998
     Eigenvalues ---    0.51203   0.51483   0.51556   0.52252   0.52913
     Eigenvalues ---    0.53794   0.53906   0.56520   0.60956   0.73948
     Eigenvalues ---    0.83942   0.93588   0.95682   1.012501000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-9.24095290D-04 EMin= 1.00519718D-03
 Quartic linear search produced a step of  0.00215.
 Iteration  1 RMS(Cart)=  0.08208432 RMS(Int)=  0.00088211
 Iteration  2 RMS(Cart)=  0.00222979 RMS(Int)=  0.00001854
 Iteration  3 RMS(Cart)=  0.00000256 RMS(Int)=  0.00001849
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001849
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64437   0.00266  -0.00001  -0.00131  -0.00132   2.64306
    R2        2.65713   0.00160   0.00000  -0.00048  -0.00048   2.65665
    R3        3.03355   0.00027   0.00000   0.00111   0.00111   3.03466
    R4        3.32115  -0.00099   0.00001   0.00159   0.00159   3.32275
    R5        2.59563  -0.00080   0.00000  -0.00081  -0.00081   2.59482
    R6        2.59470  -0.00018   0.00000   0.00059   0.00059   2.59530
    R7        2.59743   0.00024   0.00000   0.00002   0.00002   2.59745
    R8        2.72722  -0.00112   0.00001   0.00372   0.00374   2.73096
    R9        2.60774  -0.00001   0.00000   0.00120   0.00120   2.60894
   R10        2.58296  -0.00014   0.00000  -0.00041  -0.00042   2.58254
   R11        1.83162   0.00047   0.00000   0.00038   0.00038   1.83200
   R12        2.33082   0.00023   0.00000   0.00052   0.00052   2.33133
   R13        2.66612   0.00017   0.00000   0.00142   0.00143   2.66754
   R14        1.89057  -0.00068   0.00000  -0.00306  -0.00307   1.88751
   R15        2.56090   0.00011   0.00000   0.00001   0.00001   2.56091
   R16        2.52985   0.00067   0.00000   0.00080   0.00080   2.53064
   R17        2.89435  -0.00122   0.00000  -0.00007  -0.00007   2.89428
   R18        2.90044   0.00044   0.00000   0.00647   0.00647   2.90691
   R19        2.89938  -0.00018   0.00001   0.01204   0.01204   2.91142
   R20        2.82065  -0.00156   0.00000   0.00141   0.00141   2.82205
   R21        2.12448   0.00030   0.00000   0.00382   0.00382   2.12830
   R22        2.12062  -0.00010   0.00000   0.00104   0.00104   2.12166
   R23        2.86213   0.00033   0.00000   0.00569   0.00569   2.86782
   R24        2.12488  -0.00027   0.00000   0.00421   0.00421   2.12909
   R25        2.12257  -0.00067   0.00000  -0.00024  -0.00024   2.12233
   R26        2.86155  -0.00057   0.00000   0.00225   0.00225   2.86380
   R27        2.11924   0.00005   0.00000   0.00335   0.00335   2.12259
   R28        2.12343  -0.00084   0.00000   0.00072   0.00073   2.12415
   R29        2.56693   0.00172   0.00000   0.00535   0.00535   2.57227
   R30        2.82961  -0.00001   0.00000   0.00002   0.00002   2.82963
   R31        2.77640  -0.00078   0.00000   0.00316   0.00316   2.77956
   R32        2.81742  -0.00017   0.00000   0.00049   0.00050   2.81792
   R33        2.12213  -0.00025   0.00000   0.00167   0.00167   2.12380
   R34        2.12330   0.00046   0.00000   0.00284   0.00284   2.12614
   R35        2.88687   0.00031   0.00000   0.00353   0.00353   2.89040
   R36        2.84510  -0.00269   0.00000  -0.00596  -0.00596   2.83915
   R37        2.14352   0.00000   0.00000   0.00322   0.00322   2.14674
   R38        2.84980  -0.00025   0.00000  -0.00085  -0.00085   2.84895
   R39        2.12244  -0.00013   0.00000   0.00128   0.00128   2.12372
   R40        2.11883   0.00017   0.00000   0.00206   0.00206   2.12088
   R41        2.84784   0.00014   0.00000   0.00038   0.00038   2.84822
   R42        2.12253  -0.00060   0.00000   0.00232   0.00232   2.12485
   R43        2.12124  -0.00025   0.00000   0.00296   0.00296   2.12420
   R44        2.64594  -0.00337   0.00000  -0.00318  -0.00317   2.64277
   R45        2.64164   0.00087   0.00000  -0.00011  -0.00010   2.64154
   R46        2.64314   0.00026   0.00000   0.00099   0.00099   2.64413
   R47        2.64711  -0.00003   0.00000  -0.00001  -0.00001   2.64711
   R48        2.11042   0.00004   0.00000   0.00131   0.00131   2.11173
   R49        2.11037  -0.00002   0.00000   0.00129   0.00129   2.11166
   R50        2.11057   0.00000   0.00000   0.00120   0.00120   2.11178
   R51        2.10998   0.00016   0.00000   0.00187   0.00187   2.11185
   R52        2.11075  -0.00012   0.00000   0.00065   0.00065   2.11140
   R53        2.11064   0.00008   0.00000   0.00149   0.00149   2.11213
   R54        2.66404  -0.00174   0.00000   0.00502   0.00502   2.66906
   R55        2.09038  -0.00113   0.00000  -0.00039  -0.00039   2.08999
   R56        2.63542  -0.00093   0.00000  -0.00118  -0.00117   2.63425
   R57        2.07974   0.00036   0.00000   0.00012   0.00011   2.07986
   R58        2.63594  -0.00002   0.00000   0.00031   0.00031   2.63625
   R59        2.07834  -0.00011   0.00000   0.00041   0.00041   2.07875
   R60        2.63295  -0.00014   0.00000  -0.00009  -0.00009   2.63286
   R61        2.07973  -0.00010   0.00000   0.00028   0.00028   2.08001
   R62        2.66873  -0.00026   0.00000   0.00203   0.00202   2.67074
   R63        2.62634   0.00043   0.00000   0.00027   0.00026   2.62660
   R64        2.08056  -0.00012   0.00000   0.00038   0.00038   2.08094
   R65        2.08001  -0.00016   0.00000   0.00114   0.00114   2.08115
   R66        2.63449  -0.00002   0.00000  -0.00047  -0.00047   2.63402
   R67        2.07799   0.00095   0.00000   0.00061   0.00061   2.07860
   R68        2.63681  -0.00001   0.00000  -0.00051  -0.00051   2.63630
   R69        2.07913  -0.00014   0.00000   0.00025   0.00025   2.07938
   R70        2.07874  -0.00020   0.00000   0.00011   0.00011   2.07885
   R71        2.65269  -0.00053   0.00000   0.00176   0.00176   2.65445
   R72        2.64678  -0.00073   0.00000   0.00056   0.00056   2.64734
   R73        2.08429  -0.00024   0.00000   0.00092   0.00092   2.08521
   R74        2.63193  -0.00083   0.00000   0.00085   0.00085   2.63278
   R75        2.08291  -0.00021   0.00000   0.00032   0.00032   2.08322
   R76        2.67237  -0.00035   0.00000   0.00161   0.00161   2.67398
   R77        2.87653  -0.00059   0.00000   0.00094   0.00094   2.87747
   R78        2.09184  -0.00004   0.00000   0.00128   0.00128   2.09312
    A1        2.03960  -0.00099   0.00001   0.00372   0.00373   2.04333
    A2        1.91043   0.00081   0.00000   0.00067   0.00068   1.91111
    A3        1.85191   0.00190  -0.00002  -0.00717  -0.00719   1.84472
    A4        1.98505   0.00028   0.00000  -0.00257  -0.00258   1.98247
    A5        1.83814  -0.00013   0.00000   0.00102   0.00102   1.83916
    A6        1.81822  -0.00194   0.00001   0.00398   0.00400   1.82222
    A7        2.06306   0.00025  -0.00001   0.00218   0.00217   2.06523
    A8        1.90920   0.00053   0.00001   0.00349   0.00350   1.91270
    A9        2.23412  -0.00272  -0.00003  -0.02043  -0.02049   2.21363
   A10        2.07415   0.00214   0.00001   0.01066   0.01064   2.08479
   A11        1.95791   0.00060   0.00001   0.00756   0.00755   1.96546
   A12        2.06309  -0.00023   0.00000   0.00043   0.00042   2.06351
   A13        1.93414   0.00076  -0.00001  -0.00439  -0.00442   1.92972
   A14        1.87077  -0.00023   0.00000  -0.00109  -0.00107   1.86970
   A15        1.83880  -0.00039   0.00000   0.00045   0.00043   1.83923
   A16        1.95064  -0.00103   0.00001   0.00703   0.00705   1.95769
   A17        1.93276  -0.00027   0.00000  -0.00520  -0.00522   1.92754
   A18        1.93265   0.00123   0.00000   0.00288   0.00288   1.93553
   A19        1.95274  -0.00034   0.00000   0.00661   0.00658   1.95932
   A20        1.90863   0.00048  -0.00001  -0.00446  -0.00448   1.90415
   A21        1.90276  -0.00017   0.00000  -0.00153  -0.00151   1.90125
   A22        1.88962   0.00005   0.00000  -0.00083  -0.00080   1.88882
   A23        1.92823  -0.00003   0.00000  -0.00119  -0.00120   1.92703
   A24        1.88038   0.00003   0.00000   0.00118   0.00117   1.88155
   A25        1.99481   0.00025   0.00001   0.00464   0.00464   1.99945
   A26        1.87842   0.00001   0.00000   0.00079   0.00078   1.87920
   A27        1.89363  -0.00019   0.00000  -0.00095  -0.00094   1.89269
   A28        1.90462   0.00029   0.00000   0.00045   0.00044   1.90505
   A29        1.91686  -0.00040   0.00000  -0.00326  -0.00326   1.91360
   A30        1.87133   0.00004   0.00000  -0.00199  -0.00200   1.86933
   A31        1.99094  -0.00067   0.00000   0.00284   0.00284   1.99378
   A32        1.88222   0.00018   0.00000   0.00012   0.00013   1.88235
   A33        1.88522   0.00029   0.00000   0.00493   0.00494   1.89015
   A34        1.91520   0.00028   0.00000  -0.00410  -0.00411   1.91109
   A35        1.89901   0.00006   0.00000  -0.00185  -0.00187   1.89714
   A36        1.88864  -0.00013   0.00000  -0.00205  -0.00206   1.88659
   A37        2.06788  -0.00110   0.00000  -0.00160  -0.00159   2.06629
   A38        2.09051   0.00099   0.00000   0.00103   0.00103   2.09154
   A39        2.12464   0.00011   0.00000   0.00067   0.00064   2.12528
   A40        2.19568   0.00105   0.00000   0.00810   0.00809   2.20377
   A41        2.05734  -0.00014  -0.00001  -0.00500  -0.00504   2.05230
   A42        2.02946  -0.00088   0.00000  -0.00270  -0.00271   2.02675
   A43        1.94076   0.00080   0.00000   0.00687   0.00688   1.94763
   A44        1.91864  -0.00046   0.00000  -0.00051  -0.00051   1.91813
   A45        1.91834   0.00000   0.00000  -0.00114  -0.00114   1.91721
   A46        1.92015  -0.00031   0.00000  -0.00307  -0.00307   1.91708
   A47        1.89340  -0.00020  -0.00001  -0.00217  -0.00218   1.89122
   A48        1.87110   0.00015   0.00000  -0.00029  -0.00029   1.87080
   A49        1.95308   0.00239  -0.00001   0.00312   0.00311   1.95619
   A50        1.95003  -0.00331   0.00001   0.00209   0.00209   1.95212
   A51        1.87011   0.00027   0.00000  -0.00280  -0.00281   1.86730
   A52        1.94101   0.00098  -0.00001  -0.00037  -0.00039   1.94062
   A53        1.87372  -0.00112   0.00001   0.00279   0.00280   1.87652
   A54        1.87083   0.00077   0.00000  -0.00529  -0.00528   1.86555
   A55        1.93644  -0.00003   0.00000   0.00091   0.00091   1.93736
   A56        1.90654   0.00002   0.00000   0.00078   0.00078   1.90732
   A57        1.92110   0.00006   0.00000  -0.00262  -0.00262   1.91848
   A58        1.91683   0.00002   0.00000  -0.00020  -0.00020   1.91663
   A59        1.90877   0.00004   0.00000   0.00076   0.00076   1.90954
   A60        1.87308  -0.00011   0.00000   0.00033   0.00033   1.87341
   A61        1.94204   0.00137  -0.00001  -0.00448  -0.00448   1.93755
   A62        2.11024  -0.00053   0.00000   0.00209   0.00208   2.11232
   A63        2.22883  -0.00077   0.00001   0.00224   0.00225   2.23108
   A64        1.95286  -0.00044   0.00000   0.00198   0.00198   1.95485
   A65        1.89626   0.00019   0.00000  -0.00017  -0.00017   1.89609
   A66        1.91514   0.00016  -0.00001  -0.00250  -0.00250   1.91264
   A67        1.91246  -0.00007   0.00000  -0.00049  -0.00049   1.91197
   A68        1.91341   0.00027   0.00000   0.00050   0.00050   1.91390
   A69        1.87187  -0.00010   0.00000   0.00062   0.00062   1.87249
   A70        2.11205  -0.00081  -0.00001  -0.00100  -0.00116   2.11088
   A71        2.08425   0.00021   0.00001   0.00323   0.00309   2.08734
   A72        2.08635   0.00063  -0.00001  -0.00126  -0.00139   2.08495
   A73        2.10476  -0.00015   0.00000  -0.00075  -0.00075   2.10401
   A74        2.09572   0.00050   0.00000   0.00182   0.00182   2.09754
   A75        2.08250  -0.00035   0.00000  -0.00115  -0.00115   2.08135
   A76        1.93365   0.00013   0.00000  -0.00036  -0.00036   1.93329
   A77        1.92161   0.00006   0.00000  -0.00042  -0.00042   1.92119
   A78        1.93113   0.00011   0.00000  -0.00028  -0.00028   1.93085
   A79        1.89299  -0.00008   0.00000   0.00029   0.00029   1.89328
   A80        1.89132  -0.00013   0.00000   0.00052   0.00052   1.89184
   A81        1.89205  -0.00009   0.00000   0.00028   0.00028   1.89234
   A82        1.92950   0.00032   0.00000  -0.00086  -0.00087   1.92864
   A83        1.92060   0.00005   0.00000   0.00019   0.00019   1.92080
   A84        1.93317   0.00025   0.00000  -0.00016  -0.00016   1.93301
   A85        1.89600  -0.00015   0.00000   0.00033   0.00034   1.89633
   A86        1.89037  -0.00036   0.00000   0.00003   0.00003   1.89040
   A87        1.89325  -0.00013   0.00000   0.00050   0.00050   1.89375
   A88        2.10351   0.00026   0.00000   0.00113   0.00106   2.10457
   A89        2.07931   0.00003   0.00000   0.00099   0.00091   2.08023
   A90        2.10032  -0.00030  -0.00001  -0.00232  -0.00240   2.09792
   A91        2.09713  -0.00039   0.00000   0.00156   0.00157   2.09870
   A92        2.09694   0.00003   0.00001   0.00083   0.00082   2.09776
   A93        2.08910   0.00037  -0.00001  -0.00235  -0.00238   2.08673
   A94        2.09903   0.00038   0.00000   0.00071   0.00071   2.09973
   A95        2.09335  -0.00031   0.00000  -0.00061  -0.00060   2.09275
   A96        2.09079  -0.00007   0.00000  -0.00010  -0.00010   2.09069
   A97        2.09975   0.00008   0.00000   0.00036   0.00036   2.10012
   A98        2.08941  -0.00001   0.00000   0.00086   0.00086   2.09027
   A99        2.09402  -0.00008   0.00000  -0.00122  -0.00122   2.09280
   A100       2.10613  -0.00070  -0.00001  -0.00634  -0.00640   2.09973
   A101       2.09590   0.00053   0.00001   0.00805   0.00803   2.10393
   A102       2.08045   0.00020   0.00000  -0.00108  -0.00114   2.07931
   A103       2.10960  -0.00058   0.00000   0.00107   0.00103   2.11063
   A104       2.08864   0.00029   0.00000  -0.00266  -0.00270   2.08594
   A105       2.08494   0.00030   0.00000   0.00156   0.00152   2.08647
   A106       2.08925  -0.00012   0.00000  -0.00165  -0.00168   2.08757
   A107       2.10386   0.00010   0.00000  -0.00010  -0.00011   2.10375
   A108       2.09007   0.00002   0.00000   0.00177   0.00177   2.09184
   A109       2.09741  -0.00030   0.00000  -0.00032  -0.00032   2.09709
   A110       2.09359   0.00029   0.00000  -0.00030  -0.00030   2.09329
   A111       2.09218   0.00000   0.00000   0.00062   0.00062   2.09280
   A112       2.09660   0.00011   0.00000   0.00043   0.00043   2.09703
   A113       2.09240  -0.00009   0.00000  -0.00044  -0.00044   2.09196
   A114       2.09418  -0.00003   0.00000   0.00001   0.00001   2.09419
   A115       2.09107   0.00006   0.00000  -0.00003  -0.00003   2.09104
   A116       2.09603  -0.00006   0.00000   0.00012   0.00012   2.09614
   A117       2.09609   0.00000   0.00000  -0.00009  -0.00009   2.09600
   A118       2.05389   0.00165   0.00000   0.00353   0.00354   2.05743
   A119       2.09114  -0.00158   0.00000  -0.00366  -0.00366   2.08747
   A120       2.13719  -0.00005   0.00000   0.00027   0.00026   2.13745
   A121       2.08114   0.00018   0.00000   0.00005   0.00004   2.08118
   A122       2.09750  -0.00024   0.00000   0.00023   0.00022   2.09772
   A123       2.10453   0.00007   0.00000  -0.00032  -0.00033   2.10420
   A124       2.06460   0.00016   0.00000  -0.00078  -0.00078   2.06382
   A125       2.10926   0.00002   0.00000   0.00138   0.00138   2.11063
   A126       2.10932  -0.00018   0.00000  -0.00059  -0.00059   2.10873
   A127       2.07606   0.00021   0.00000   0.00121   0.00121   2.07727
   A128       2.12034  -0.00054   0.00000  -0.00135  -0.00135   2.11899
   A129       2.08663   0.00033   0.00000   0.00008   0.00008   2.08671
   A130       2.14422  -0.00027   0.00000  -0.00113  -0.00114   2.14308
   A131       2.03303   0.00040   0.00000   0.00037   0.00037   2.03340
   A132       2.10591  -0.00013   0.00000   0.00076   0.00077   2.10668
   A133       1.82325   0.00020   0.00000   0.00001   0.00001   1.82326
   A134       1.81928   0.00012   0.00000   0.00082   0.00082   1.82010
   A135       2.00278  -0.00050   0.00000   0.00020   0.00020   2.00299
   A136       1.82125   0.00016   0.00000  -0.00032  -0.00032   1.82093
   A137       1.99306   0.00015   0.00000   0.00025   0.00025   1.99331
   A138       1.98384  -0.00007   0.00000  -0.00090  -0.00090   1.98294
    D1        2.72658  -0.00023  -0.00004  -0.00487  -0.00490   2.72168
    D2       -0.62866  -0.00001  -0.00010  -0.01736  -0.01747  -0.64613
    D3        0.40961   0.00016  -0.00005  -0.00845  -0.00849   0.40112
    D4       -2.94562   0.00039  -0.00011  -0.02094  -0.02106  -2.96668
    D5       -1.58222   0.00134  -0.00005  -0.01081  -0.01086  -1.59307
    D6        1.34573   0.00156  -0.00011  -0.02331  -0.02343   1.32230
    D7        1.32633   0.00054   0.00011   0.02593   0.02603   1.35236
    D8       -1.76925   0.00012   0.00012   0.02253   0.02264  -1.74661
    D9       -2.78358   0.00032   0.00010   0.02702   0.02712  -2.75645
   D10        0.40403  -0.00010   0.00011   0.02362   0.02373   0.42777
   D11       -0.68961  -0.00031   0.00011   0.02641   0.02653  -0.66309
   D12        2.49800  -0.00073   0.00012   0.02301   0.02313   2.52113
   D13       -0.78020   0.00015  -0.00004   0.00004  -0.00001  -0.78021
   D14        1.35252  -0.00081  -0.00003   0.00532   0.00529   1.35782
   D15       -2.87146   0.00029  -0.00003   0.00833   0.00831  -2.86315
   D16       -2.91295   0.00041  -0.00001   0.00022   0.00019  -2.91276
   D17        0.29271  -0.00074   0.00001   0.00253   0.00251   0.29522
   D18       -0.03439  -0.00163  -0.00014  -0.10709  -0.10723  -0.14162
   D19        3.12581  -0.00191  -0.00014  -0.11278  -0.11293   3.01288
   D20       -0.81551   0.00117  -0.00015  -0.03181  -0.03194  -0.84745
   D21        2.36657   0.00030  -0.00015  -0.05005  -0.05019   2.31638
   D22        2.52802   0.00077  -0.00009  -0.02059  -0.02069   2.50733
   D23       -0.57309  -0.00010  -0.00009  -0.03882  -0.03894  -0.61203
   D24       -3.09910  -0.00061   0.00001   0.00767   0.00768  -3.09142
   D25       -0.00483  -0.00021   0.00001   0.01106   0.01107   0.00624
   D26       -0.00285   0.00018  -0.00001  -0.00755  -0.00756  -0.01041
   D27        3.13216   0.00024  -0.00001  -0.00747  -0.00748   3.12468
   D28        0.82038   0.00012   0.00002  -0.00734  -0.00732   0.81305
   D29       -1.27302  -0.00005   0.00002  -0.00754  -0.00751  -1.28053
   D30        2.95837  -0.00026   0.00002  -0.00553  -0.00551   2.95287
   D31       -1.26503   0.00059   0.00002  -0.00766  -0.00765  -1.27268
   D32        2.92476   0.00042   0.00002  -0.00786  -0.00784   2.91693
   D33        0.87297   0.00021   0.00002  -0.00585  -0.00583   0.86714
   D34        2.85447  -0.00006   0.00001  -0.01267  -0.01265   2.84182
   D35        0.76108  -0.00023   0.00001  -0.01287  -0.01284   0.74824
   D36       -1.29072  -0.00044   0.00001  -0.01085  -0.01083  -1.30155
   D37        2.86020   0.00043   0.00005   0.02727   0.02732   2.88752
   D38        0.74184  -0.00010   0.00005   0.02313   0.02317   0.76501
   D39       -1.27768  -0.00005   0.00005   0.02554   0.02559  -1.25209
   D40       -1.30059   0.00059   0.00004   0.02540   0.02544  -1.27516
   D41        2.86423   0.00005   0.00004   0.02126   0.02129   2.88552
   D42        0.84472   0.00010   0.00004   0.02367   0.02370   0.86842
   D43        0.86315   0.00040   0.00005   0.02587   0.02593   0.88908
   D44       -1.25520  -0.00014   0.00004   0.02173   0.02178  -1.23342
   D45        3.00847  -0.00009   0.00005   0.02414   0.02420   3.03266
   D46        0.83364   0.00006  -0.00003  -0.01705  -0.01709   0.81655
   D47        2.96574   0.00011  -0.00003  -0.02033  -0.02038   2.94536
   D48       -1.27997   0.00020  -0.00003  -0.02009  -0.02013  -1.30010
   D49       -1.25853  -0.00047  -0.00001  -0.00930  -0.00930  -1.26784
   D50        0.87356  -0.00042  -0.00002  -0.01258  -0.01259   0.86097
   D51        2.91104  -0.00033  -0.00002  -0.01233  -0.01235   2.89869
   D52        2.85070   0.00017  -0.00003  -0.01669  -0.01670   2.83400
   D53       -1.30039   0.00022  -0.00003  -0.01996  -0.01999  -1.32038
   D54        0.73709   0.00031  -0.00003  -0.01972  -0.01975   0.71734
   D55        2.74261  -0.00045   0.00004   0.00843   0.00849   2.75111
   D56       -0.41797  -0.00015   0.00004   0.01424   0.01431  -0.40366
   D57       -1.43608  -0.00004   0.00003   0.00644   0.00648  -1.42960
   D58        1.68653   0.00026   0.00004   0.01225   0.01229   1.69882
   D59        0.61920   0.00002   0.00003   0.00669   0.00673   0.62594
   D60       -2.54138   0.00032   0.00004   0.01250   0.01255  -2.52882
   D61       -3.11453  -0.00051   0.00007   0.00604   0.00611  -3.10842
   D62        1.03793  -0.00034   0.00007   0.00566   0.00572   1.04365
   D63       -1.01764  -0.00025   0.00007   0.00700   0.00707  -1.01057
   D64       -1.01068  -0.00013   0.00007   0.01048   0.01055  -1.00012
   D65       -3.14141   0.00005   0.00007   0.01010   0.01017  -3.13124
   D66        1.08621   0.00014   0.00007   0.01145   0.01151   1.09772
   D67        1.03599  -0.00014   0.00006   0.00646   0.00653   1.04252
   D68       -1.09474   0.00004   0.00006   0.00608   0.00614  -1.08860
   D69        3.13288   0.00013   0.00006   0.00742   0.00749   3.14037
   D70       -3.09116   0.00002  -0.00001  -0.00607  -0.00608  -3.09725
   D71       -0.97555   0.00004  -0.00001  -0.00522  -0.00523  -0.98078
   D72        1.07683  -0.00005  -0.00001  -0.00588  -0.00589   1.07094
   D73        1.07814   0.00004  -0.00001  -0.00516  -0.00516   1.07297
   D74       -3.08944   0.00006  -0.00001  -0.00431  -0.00431  -3.09375
   D75       -1.03705  -0.00003  -0.00001  -0.00497  -0.00497  -1.04202
   D76       -0.98523   0.00000   0.00000   0.00078   0.00077  -0.98446
   D77        1.13038   0.00002   0.00000   0.00163   0.00162   1.13201
   D78       -3.10042  -0.00007   0.00000   0.00097   0.00096  -3.09945
   D79       -0.05436  -0.00051  -0.00006  -0.02138  -0.02144  -0.07580
   D80        3.04536   0.00044  -0.00007  -0.00966  -0.00971   3.03565
   D81        3.10646  -0.00079  -0.00007  -0.02723  -0.02731   3.07915
   D82       -0.07700   0.00016  -0.00008  -0.01552  -0.01558  -0.09258
   D83        1.02241   0.00032   0.00009   0.03206   0.03217   1.05458
   D84       -1.16714  -0.00026   0.00011   0.02851   0.02863  -1.13851
   D85        3.07182   0.00046   0.00010   0.03545   0.03557   3.10739
   D86       -2.07791  -0.00062   0.00010   0.02056   0.02065  -2.05726
   D87        2.01573  -0.00121   0.00012   0.01701   0.01711   2.03284
   D88       -0.02850  -0.00048   0.00011   0.02395   0.02404  -0.00445
   D89        0.16822   0.00029   0.00005   0.00619   0.00626   0.17448
   D90       -2.89789  -0.00115   0.00008   0.00918   0.00927  -2.88862
   D91       -3.01124   0.00118   0.00004   0.01706   0.01707  -2.99418
   D92        0.20583  -0.00026   0.00006   0.02005   0.02008   0.22591
   D93       -2.04032   0.00042  -0.00014  -0.01528  -0.01542  -2.05574
   D94        1.12317   0.00033  -0.00013  -0.01156  -0.01169   1.11147
   D95        0.08953   0.00016  -0.00014  -0.01340  -0.01355   0.07598
   D96       -3.03016   0.00007  -0.00013  -0.00969  -0.00983  -3.03999
   D97        2.13127   0.00005  -0.00015  -0.01672  -0.01687   2.11440
   D98       -0.98843  -0.00003  -0.00014  -0.01301  -0.01314  -1.00157
   D99        1.33054   0.00102   0.00001  -0.01789  -0.01787   1.31266
   D100      -2.83887   0.00078   0.00002  -0.01736  -0.01733  -2.85620
   D101      -0.79737   0.00085   0.00002  -0.01811  -0.01809  -0.81546
   D102      -2.75814  -0.00077   0.00001  -0.01302  -0.01301  -2.77115
   D103      -0.64436  -0.00100   0.00002  -0.01249  -0.01247  -0.65683
   D104       1.39714  -0.00093   0.00001  -0.01324  -0.01323   1.38391
   D105      -0.71671   0.00004   0.00001  -0.01794  -0.01793  -0.73464
   D106       1.39707  -0.00020   0.00002  -0.01741  -0.01739   1.37968
   D107      -2.84461  -0.00013   0.00002  -0.01816  -0.01815  -2.86276
   D108       1.40399   0.00033  -0.00018  -0.01410  -0.01429   1.38969
   D109      -1.77295   0.00133  -0.00017   0.01775   0.01759  -1.75537
   D110      -0.79222  -0.00105  -0.00017  -0.01954  -0.01971  -0.81193
   D111       2.31403  -0.00005  -0.00016   0.01231   0.01217   2.32620
   D112      -2.83541  -0.00070  -0.00017  -0.01955  -0.01973  -2.85515
   D113       0.27083   0.00030  -0.00016   0.01230   0.01215   0.28298
   D114      -1.03303  -0.00002   0.00000  -0.00098  -0.00098  -1.03401
   D115      -3.12697  -0.00003   0.00000  -0.00085  -0.00085  -3.12782
   D116       1.06505  -0.00002   0.00000  -0.00075  -0.00075   1.06430
   D117       3.14061  -0.00003   0.00000  -0.00242  -0.00242   3.13819
   D118       1.04667  -0.00005   0.00000  -0.00229  -0.00229   1.04438
   D119      -1.04450  -0.00004   0.00000  -0.00219  -0.00219  -1.04668
   D120       1.08939   0.00006   0.00000  -0.00316  -0.00316   1.08623
   D121      -1.00455   0.00004   0.00000  -0.00302  -0.00302  -1.00757
   D122      -3.09571   0.00005   0.00000  -0.00292  -0.00293  -3.09864
   D123      -1.01661   0.00001   0.00000   0.00369   0.00370  -1.01291
   D124      -3.11099  -0.00004   0.00000   0.00370   0.00371  -3.10728
   D125       1.07889  -0.00007   0.00000   0.00305   0.00306   1.08195
   D126      -3.12099   0.00010   0.00000   0.00295   0.00295  -3.11804
   D127       1.06782   0.00005   0.00000   0.00296   0.00296   1.07078
   D128      -1.02548   0.00002   0.00000   0.00231   0.00231  -1.02317
   D129       1.11229   0.00011   0.00000   0.00220   0.00219   1.11448
   D130      -0.98209   0.00006  -0.00001   0.00221   0.00220  -0.97989
   D131      -3.07539   0.00003  -0.00001   0.00156   0.00156  -3.07384
   D132       3.11758   0.00189   0.00005   0.05752   0.05752  -3.10808
   D133      -0.03403   0.00068   0.00004   0.03469   0.03469   0.00066
   D134       0.01137   0.00089   0.00004   0.02554   0.02560   0.03697
   D135      -3.14024  -0.00031   0.00003   0.00272   0.00276  -3.13747
   D136      -3.11227  -0.00130  -0.00002  -0.03941  -0.03947   3.13144
   D137       0.02446  -0.00086  -0.00002  -0.03166  -0.03170  -0.00724
   D138      -0.00550  -0.00034  -0.00001  -0.00803  -0.00807  -0.01356
   D139       3.13124   0.00010  -0.00001  -0.00028  -0.00030   3.13094
   D140      -3.12542  -0.00010   0.00001   0.00443   0.00443  -3.12099
   D141       0.01030   0.00009   0.00000   0.00456   0.00456   0.01486
   D142      -0.00556   0.00000   0.00000   0.00078   0.00077  -0.00479
   D143       3.13016   0.00019  -0.00001   0.00091   0.00091   3.13107
   D144       3.12487   0.00007  -0.00001  -0.00323  -0.00324   3.12163
   D145      -0.01527   0.00005   0.00000  -0.00325  -0.00326  -0.01853
   D146       0.00490  -0.00002   0.00000   0.00043   0.00043   0.00533
   D147      -3.13524  -0.00004   0.00001   0.00041   0.00041  -3.13483
   D148      -3.11496  -0.00161  -0.00004  -0.04223  -0.04220   3.12603
   D149      -0.01349  -0.00073  -0.00004  -0.02394  -0.02400  -0.03749
   D150       0.03677  -0.00039  -0.00004  -0.01915  -0.01916   0.01762
   D151       3.13824   0.00048  -0.00003  -0.00086  -0.00095   3.13729
   D152       0.00190  -0.00037  -0.00001  -0.01106  -0.01109  -0.00919
   D153      -3.13813   0.00010   0.00000   0.00606   0.00604  -3.13208
   D154      -3.13486  -0.00081  -0.00001  -0.01879  -0.01881   3.12951
   D155       0.00830  -0.00034   0.00000  -0.00167  -0.00168   0.00662
   D156       0.00319   0.00001   0.00000  -0.00130  -0.00130   0.00189
   D157      -3.13794   0.00005   0.00000  -0.00336  -0.00335  -3.14130
   D158      -3.13254  -0.00018   0.00001  -0.00143  -0.00143  -3.13397
   D159       0.00952  -0.00014   0.00001  -0.00349  -0.00349   0.00603
   D160      -0.00185   0.00003   0.00000  -0.00112  -0.00112  -0.00298
   D161      -3.14071  -0.00005   0.00000  -0.00182  -0.00182   3.14066
   D162       3.13828   0.00005   0.00000  -0.00110  -0.00110   3.13718
   D163      -0.00057  -0.00003   0.00000  -0.00179  -0.00180  -0.00236
   D164       3.11147   0.00086   0.00002   0.02269   0.02276   3.13423
   D165      -0.02781   0.00083   0.00001   0.01454   0.01459  -0.01322
   D166       0.00977   0.00002   0.00002   0.00485   0.00484   0.01462
   D167      -3.12952  -0.00001   0.00001  -0.00330  -0.00332  -3.13283
   D168      -0.00407   0.00052   0.00001   0.01255   0.01256   0.00849
   D169       3.13523   0.00056   0.00001   0.02063   0.02066  -3.12729
   D170       3.13595   0.00005  -0.00001  -0.00454  -0.00458   3.13138
   D171      -0.00793   0.00009   0.00000   0.00354   0.00353  -0.00440
   D172      -0.00009   0.00000   0.00000   0.00061   0.00061   0.00052
   D173       3.13887   0.00006   0.00000   0.00130   0.00130   3.14017
   D174       3.14104  -0.00004   0.00000   0.00267   0.00267  -3.13948
   D175      -0.00319   0.00002   0.00000   0.00336   0.00335   0.00017
   D176      -0.00057  -0.00002   0.00000   0.00060   0.00060   0.00003
   D177      -3.13953  -0.00007   0.00000  -0.00009  -0.00009  -3.13962
   D178       3.13828   0.00006   0.00000   0.00129   0.00129   3.13957
   D179      -0.00068   0.00000   0.00000   0.00060   0.00060  -0.00008
   D180       3.09777   0.00055  -0.00001  -0.00380  -0.00381   3.09396
   D181      -0.04905   0.00036  -0.00002  -0.01218  -0.01220  -0.06125
   D182       0.00447   0.00006   0.00000  -0.00745  -0.00745  -0.00298
   D183       3.14083  -0.00012  -0.00001  -0.01583  -0.01584   3.12500
   D184       0.00354   0.00013   0.00000   0.00007   0.00006   0.00360
   D185      -3.13589  -0.00012   0.00000  -0.00136  -0.00136  -3.13726
   D186      -3.13281   0.00032   0.00000   0.00848   0.00848  -3.12432
   D187       0.01095   0.00007   0.00001   0.00705   0.00705   0.01800
   D188      -0.01065  -0.00016   0.00000   0.00322   0.00322  -0.00743
   D189       3.11258  -0.00020  -0.00001  -0.00055  -0.00056   3.11202
   D190       3.12878   0.00008   0.00000   0.00465   0.00465   3.13343
   D191      -0.03118   0.00005  -0.00001   0.00089   0.00087  -0.03030
   D192       0.01074   0.00001   0.00001   0.00050   0.00050   0.01124
   D193      -3.12400  -0.00005   0.00001   0.00042   0.00043  -3.12358
   D194      -3.11285   0.00005   0.00002   0.00420   0.00422  -3.10863
   D195       0.03560  -0.00001   0.00002   0.00412   0.00415   0.03974
   D196       0.23841   0.00019   0.00019   0.07529   0.07548   0.31389
   D197       2.34284   0.00020   0.00019   0.07567   0.07586   2.41870
   D198      -1.85337   0.00047   0.00019   0.07474   0.07493  -1.77844
   D199      -2.92166   0.00016   0.00018   0.07151   0.07169  -2.84997
   D200      -0.81723   0.00017   0.00018   0.07189   0.07207  -0.74516
   D201       1.26974   0.00044   0.00018   0.07097   0.07115   1.34089
         Item               Value     Threshold  Converged?
 Maximum Force            0.003371     0.000450     NO 
 RMS     Force            0.000633     0.000300     NO 
 Maximum Displacement     0.332815     0.001800     NO 
 RMS     Displacement     0.082778     0.001200     NO 
 Predicted change in Energy=-5.108098D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.811144   -2.968160   -1.193444
      2          9           0       -6.178621    2.193970   -1.361898
      3          9           0       -7.235443    0.767114   -0.112528
      4          9           0       -5.733980    2.070237    0.757785
      5          8           0        4.411209    1.313782    0.257519
      6          8           0        2.042925   -1.600075   -1.594472
      7          8           0        5.163236   -0.118879    1.682815
      8          8           0       -2.478437   -3.966083   -1.911133
      9          8           0       -0.718373   -2.348335   -1.824359
     10          7           0       -1.482013   -3.500559    0.285425
     11          7           0       -3.927062   -1.869119    0.019773
     12          6           0        3.338410    1.768898   -0.597153
     13          6           0        2.955649    0.681445   -1.605468
     14          6           0        2.162390    2.152407    0.317276
     15          6           0        3.894123    3.007130   -1.326257
     16          6           0        2.805779   -0.658298   -0.962995
     17          6           0        3.417635   -0.960834    0.214686
     18          6           0        1.078608    2.971622   -0.359012
     19          6           0        3.277826   -2.238511    0.982884
     20          6           0        5.281710    2.817463   -1.905261
     21          6           0        4.334875    0.039121    0.782348
     22          6           0        3.740514   -3.450314    0.172371
     23          6           0        1.879581   -2.431267    1.497661
     24          6           0       -0.003985    3.344523    0.596260
     25          6           0        5.778153    4.088551   -2.546149
     26          6           0        5.242984   -3.529759    0.083151
     27          6           0        0.863475   -2.902279    0.660130
     28          6           0        1.589503   -2.139990    2.833690
     29          6           0       -1.314595    2.897455    0.395704
     30          6           0        0.276589    4.173786    1.689791
     31          6           0       -0.457087   -3.042405    1.141136
     32          6           0        0.294173   -2.302356    3.322515
     33          6           0       -0.731615   -2.743785    2.494971
     34          6           0       -2.328246    3.269566    1.278990
     35          6           0       -0.737442    4.543440    2.570835
     36          6           0       -2.041683    4.092119    2.367170
     37          6           0       -2.992713   -1.689874   -0.945298
     38          6           0       -2.972626   -0.555936   -1.774085
     39          6           0       -3.952771    0.431024   -1.607398
     40          6           0       -4.912373    0.246298   -0.614388
     41          6           0       -4.865717   -0.926775    0.175530
     42          6           0       -5.987355    1.290680   -0.345561
     43          1           0        3.759635    0.607499   -2.390689
     44          1           0        2.001877    0.978974   -2.117645
     45          1           0        2.580394    2.736997    1.184976
     46          1           0        1.717139    1.210764    0.737269
     47          1           0        3.177457    3.272458   -2.149438
     48          1           0        3.921450    3.862842   -0.597897
     49          1           0        0.644981    2.395163   -1.220836
     50          1           0        1.520764    3.916670   -0.780013
     51          1           0        3.955323   -2.155647    1.890984
     52          1           0        5.985373    2.503220   -1.087283
     53          1           0        5.268244    1.995259   -2.669073
     54          1           0        3.342808   -4.382052    0.660247
     55          1           0        3.302338   -3.401634   -0.861641
     56          1           0        5.091150    4.413869   -3.365268
     57          1           0        6.795253    3.927502   -2.980024
     58          1           0        5.842022    4.910800   -1.792067
     59          1           0        1.587660   -1.196776   -2.349402
     60          1           0        5.657441   -2.599864   -0.377747
     61          1           0        5.543837   -4.404133   -0.544003
     62          1           0        5.694247   -3.649589    1.098647
     63          1           0        1.098855   -3.135070   -0.395135
     64          1           0        2.382216   -1.778189    3.506039
     65          1           0       -1.548878    2.253955   -0.465159
     66          1           0        1.303407    4.535563    1.851920
     67          1           0        0.077126   -2.060725    4.374712
     68          1           0       -1.751330   -2.852894    2.896390
     69          1           0       -3.356383    2.914384    1.115701
     70          1           0       -0.508261    5.194463    3.427827
     71          1           0       -2.841956    4.386099    3.062383
     72          1           0       -2.141982   -4.084849    0.755210
     73          1           0       -2.184739   -0.440860   -2.538012
     74          1           0       -3.965706    1.330159   -2.245098
     75          1           0       -5.624634   -1.110110    0.961203
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0958116      0.0543699      0.0421359
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2841.6744750587 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.437618947688     A.U. after   15 cycles
             Convg  =    0.5513D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001392902   -0.001982115    0.002712096
      2        9           0.000002972    0.000627367    0.000264106
      3        9          -0.000539939    0.000121902    0.000061589
      4        9          -0.000372117   -0.000242057    0.000071264
      5        8           0.002852340   -0.003398570   -0.001683456
      6        8          -0.002710596    0.002105429   -0.000224525
      7        8           0.001781380    0.000257906    0.000928375
      8        8           0.001218168    0.002398537   -0.002640958
      9        8          -0.001823602   -0.000063595   -0.002164468
     10        7           0.000171908   -0.003798668    0.000774625
     11        7           0.000642090    0.000179871   -0.001450249
     12        6          -0.003012091    0.000265093   -0.000106391
     13        6          -0.000260101    0.000244837    0.000094580
     14        6          -0.000777140   -0.000115871   -0.000524540
     15        6           0.001579803    0.000741197    0.001343706
     16        6           0.000218579   -0.001713236    0.002256268
     17        6          -0.000326784   -0.002568535   -0.000781194
     18        6          -0.000577033    0.001524545    0.000263262
     19        6          -0.001512249    0.001897832    0.000369067
     20        6           0.001684219    0.000037028    0.001182513
     21        6          -0.001223075    0.000616424   -0.001871456
     22        6           0.001298400   -0.000453833   -0.000201196
     23        6           0.001590215   -0.000954067   -0.002940145
     24        6          -0.000532871    0.000757065   -0.000691968
     25        6           0.000158779    0.000040252    0.000071920
     26        6           0.000403472   -0.000549399    0.000309131
     27        6           0.001760240   -0.001022062    0.001117765
     28        6           0.000375900   -0.000768007    0.001529852
     29        6          -0.000340520   -0.000380979    0.000314892
     30        6           0.000051212    0.000012373    0.000034102
     31        6          -0.003357225    0.001785666    0.000663631
     32        6          -0.000845055   -0.000663718    0.000378679
     33        6           0.000858308    0.000124842   -0.003078569
     34        6          -0.000621900    0.000595568   -0.000511992
     35        6          -0.000363455   -0.000087295    0.000118211
     36        6           0.000071287   -0.000206428    0.000337249
     37        6          -0.001734959   -0.000017792    0.001081939
     38        6          -0.000096540   -0.000174976    0.000669768
     39        6           0.000355374    0.000647978    0.000963365
     40        6           0.000108981    0.000383376    0.000205664
     41        6          -0.000576964   -0.000843668   -0.000538058
     42        6           0.000748462    0.000415404   -0.000469416
     43        1           0.000998623   -0.000167848    0.000325547
     44        1          -0.000149660    0.000293279    0.000448156
     45        1           0.000873575    0.000799803   -0.001600259
     46        1          -0.000528993   -0.000148618   -0.000641657
     47        1           0.000020333    0.000414300    0.001295374
     48        1           0.001043948    0.001189359   -0.000407124
     49        1          -0.000694444    0.000052117    0.000634893
     50        1           0.000122260    0.000554838    0.000248189
     51        1          -0.000074159    0.001155594   -0.001281524
     52        1           0.000458226   -0.000163618   -0.000493803
     53        1          -0.000432825   -0.000095906    0.000446339
     54        1          -0.001192523   -0.000713893   -0.000601125
     55        1          -0.000244763   -0.000024959    0.001171237
     56        1          -0.000352647    0.000108538    0.000310339
     57        1           0.000278920   -0.000406825    0.000140331
     58        1           0.000102622    0.000209973   -0.000421955
     59        1           0.001728564   -0.001434403    0.000600041
     60        1           0.000094444    0.000407547    0.000459166
     61        1          -0.000168978   -0.000361077    0.000194845
     62        1          -0.000098002   -0.000092640   -0.000548688
     63        1           0.000102868   -0.000016475    0.001063910
     64        1          -0.000528371    0.000126659   -0.000006409
     65        1          -0.000021346    0.000177899    0.000316813
     66        1           0.000183541    0.000039066   -0.000084842
     67        1           0.000419055    0.000519766   -0.000019721
     68        1          -0.000477519    0.000640831   -0.000126861
     69        1           0.000890888   -0.000284620   -0.000050381
     70        1           0.000090645    0.000125628   -0.000136686
     71        1          -0.000061755    0.000180516   -0.000138137
     72        1          -0.000468653    0.001105909    0.000361247
     73        1           0.000774248   -0.000020732    0.000289921
     74        1           0.000142358    0.000219873    0.000285382
     75        1          -0.000551253   -0.000165498   -0.000271593
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003798668 RMS     0.001022975

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006013569 RMS     0.000927941
 Search for a local minimum.
 Step number  25 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   23   24   25
 DE= -5.49D-04 DEPred=-5.11D-04 R= 1.08D+00
 SS=  1.41D+00  RLast= 3.24D-01 DXNew= 8.3146D-01 9.7248D-01
 Trust test= 1.08D+00 RLast= 3.24D-01 DXMaxT set to 8.31D-01
     Eigenvalues ---    0.00132   0.00219   0.00248   0.00338   0.00404
     Eigenvalues ---    0.00434   0.00469   0.00493   0.00505   0.00551
     Eigenvalues ---    0.00654   0.00826   0.01104   0.01132   0.01201
     Eigenvalues ---    0.01344   0.01436   0.01451   0.01539   0.01587
     Eigenvalues ---    0.01654   0.01717   0.01755   0.01881   0.01969
     Eigenvalues ---    0.02020   0.02151   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02163
     Eigenvalues ---    0.02164   0.02176   0.02185   0.02218   0.02236
     Eigenvalues ---    0.02255   0.02271   0.02292   0.02334   0.02656
     Eigenvalues ---    0.02811   0.03506   0.03631   0.03720   0.03805
     Eigenvalues ---    0.03976   0.04480   0.04609   0.04861   0.04880
     Eigenvalues ---    0.04936   0.04968   0.05244   0.05347   0.05477
     Eigenvalues ---    0.05542   0.05651   0.05668   0.05704   0.05726
     Eigenvalues ---    0.05737   0.06192   0.06841   0.07879   0.08106
     Eigenvalues ---    0.08346   0.08545   0.08632   0.09089   0.09372
     Eigenvalues ---    0.09568   0.10006   0.10064   0.10309   0.10539
     Eigenvalues ---    0.11935   0.12018   0.12190   0.12358   0.12441
     Eigenvalues ---    0.12931   0.13504   0.15407   0.15688   0.15931
     Eigenvalues ---    0.15943   0.15974   0.15990   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16003   0.16006   0.16016   0.16053
     Eigenvalues ---    0.16091   0.16204   0.16335   0.18250   0.18504
     Eigenvalues ---    0.19710   0.20613   0.21568   0.21901   0.21953
     Eigenvalues ---    0.21995   0.22010   0.22027   0.22152   0.22381
     Eigenvalues ---    0.22586   0.23118   0.23305   0.23340   0.23531
     Eigenvalues ---    0.23575   0.23683   0.24366   0.24473   0.24797
     Eigenvalues ---    0.24865   0.24985   0.24997   0.25026   0.25242
     Eigenvalues ---    0.25493   0.26026   0.26962   0.27345   0.28207
     Eigenvalues ---    0.28754   0.29572   0.29899   0.30083   0.30118
     Eigenvalues ---    0.30204   0.30566   0.31451   0.31699   0.31942
     Eigenvalues ---    0.32460   0.32991   0.33154   0.33734   0.33856
     Eigenvalues ---    0.33896   0.33982   0.34036   0.34119   0.34141
     Eigenvalues ---    0.34151   0.34191   0.34244   0.34262   0.34267
     Eigenvalues ---    0.34272   0.34284   0.34325   0.34357   0.34490
     Eigenvalues ---    0.34694   0.34915   0.35163   0.35168   0.35190
     Eigenvalues ---    0.35229   0.35257   0.35272   0.35278   0.35286
     Eigenvalues ---    0.35512   0.35587   0.35848   0.36280   0.37301
     Eigenvalues ---    0.38052   0.40718   0.42157   0.42311   0.42377
     Eigenvalues ---    0.42721   0.43578   0.44069   0.45804   0.45919
     Eigenvalues ---    0.46222   0.46459   0.46473   0.46524   0.46595
     Eigenvalues ---    0.47227   0.47398   0.47810   0.48832   0.49744
     Eigenvalues ---    0.50929   0.51489   0.51658   0.52084   0.52918
     Eigenvalues ---    0.53879   0.55890   0.62387   0.72758   0.74055
     Eigenvalues ---    0.83996   0.95259   0.95819   1.074251000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24
 RFO step:  Lambda=-5.25024185D-04.
 DIIS coeffs:      1.16887     -0.16887
 Iteration  1 RMS(Cart)=  0.12913383 RMS(Int)=  0.00278936
 Iteration  2 RMS(Cart)=  0.00580606 RMS(Int)=  0.00005008
 Iteration  3 RMS(Cart)=  0.00003561 RMS(Int)=  0.00004207
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00004207
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64306   0.00319  -0.00022   0.00194   0.00172   2.64478
    R2        2.65665   0.00261  -0.00008   0.00369   0.00361   2.66027
    R3        3.03466   0.00041   0.00019   0.00100   0.00119   3.03585
    R4        3.32275  -0.00126   0.00027  -0.00294  -0.00267   3.32008
    R5        2.59482  -0.00057  -0.00014  -0.00121  -0.00134   2.59348
    R6        2.59530  -0.00053   0.00010  -0.00028  -0.00018   2.59512
    R7        2.59745   0.00034   0.00000   0.00048   0.00048   2.59793
    R8        2.73096  -0.00340   0.00063  -0.00162  -0.00100   2.72996
    R9        2.60894  -0.00081   0.00020   0.00068   0.00088   2.60982
   R10        2.58254  -0.00074  -0.00007  -0.00147  -0.00154   2.58100
   R11        1.83200   0.00063   0.00006   0.00202   0.00208   1.83408
   R12        2.33133  -0.00014   0.00009   0.00028   0.00037   2.33170
   R13        2.66754  -0.00057   0.00024   0.00200   0.00224   2.66979
   R14        1.88751  -0.00007  -0.00052  -0.00279  -0.00331   1.88420
   R15        2.56091  -0.00062   0.00000   0.00039   0.00039   2.56130
   R16        2.53064  -0.00005   0.00013   0.00157   0.00170   2.53235
   R17        2.89428  -0.00162  -0.00001  -0.00117  -0.00121   2.89307
   R18        2.90691  -0.00467   0.00109  -0.00041   0.00068   2.90760
   R19        2.91142  -0.00601   0.00203  -0.00087   0.00117   2.91259
   R20        2.82205  -0.00282   0.00024  -0.00189  -0.00164   2.82041
   R21        2.12830  -0.00087   0.00065   0.00063   0.00128   2.12958
   R22        2.12166  -0.00050   0.00018  -0.00038  -0.00021   2.12145
   R23        2.86782  -0.00338   0.00096  -0.00094   0.00002   2.86784
   R24        2.12909  -0.00196   0.00071  -0.00161  -0.00090   2.12819
   R25        2.12233  -0.00075  -0.00004  -0.00073  -0.00077   2.12157
   R26        2.86380  -0.00196   0.00038  -0.00077  -0.00039   2.86341
   R27        2.12259  -0.00117   0.00057  -0.00022   0.00035   2.12293
   R28        2.12415  -0.00150   0.00012  -0.00251  -0.00239   2.12177
   R29        2.57227  -0.00360   0.00090   0.00198   0.00290   2.57517
   R30        2.82963  -0.00198   0.00000   0.00073   0.00073   2.83036
   R31        2.77956  -0.00284   0.00053  -0.00106  -0.00051   2.77904
   R32        2.81792  -0.00120   0.00008  -0.00095  -0.00087   2.81705
   R33        2.12380  -0.00087   0.00028  -0.00035  -0.00007   2.12373
   R34        2.12614  -0.00047   0.00048   0.00099   0.00147   2.12761
   R35        2.89040  -0.00191   0.00060  -0.00023   0.00037   2.89077
   R36        2.83915  -0.00046  -0.00101  -0.00200  -0.00301   2.83614
   R37        2.14674  -0.00080   0.00054  -0.00095  -0.00041   2.14633
   R38        2.84895  -0.00015  -0.00014  -0.00046  -0.00061   2.84834
   R39        2.12372  -0.00065   0.00022  -0.00018   0.00004   2.12375
   R40        2.12088  -0.00051   0.00035   0.00046   0.00080   2.12169
   R41        2.84822  -0.00053   0.00006   0.00060   0.00066   2.84888
   R42        2.12485  -0.00150   0.00039  -0.00164  -0.00125   2.12361
   R43        2.12420  -0.00117   0.00050  -0.00057  -0.00007   2.12412
   R44        2.64277  -0.00209  -0.00054  -0.00545  -0.00597   2.63680
   R45        2.64154   0.00120  -0.00002   0.00272   0.00272   2.64425
   R46        2.64413  -0.00031   0.00017   0.00027   0.00044   2.64456
   R47        2.64711  -0.00019   0.00000  -0.00031  -0.00031   2.64679
   R48        2.11173  -0.00043   0.00022   0.00032   0.00054   2.11227
   R49        2.11166  -0.00050   0.00022   0.00015   0.00037   2.11202
   R50        2.11178  -0.00044   0.00020   0.00017   0.00037   2.11215
   R51        2.11185  -0.00049   0.00032   0.00059   0.00091   2.11276
   R52        2.11140  -0.00043   0.00011   0.00004   0.00015   2.11155
   R53        2.11213  -0.00050   0.00025   0.00041   0.00066   2.11279
   R54        2.66906  -0.00434   0.00085  -0.00436  -0.00350   2.66555
   R55        2.08999  -0.00100  -0.00007  -0.00355  -0.00362   2.08637
   R56        2.63425  -0.00021  -0.00020  -0.00058  -0.00079   2.63346
   R57        2.07986   0.00042   0.00002   0.00041   0.00043   2.08029
   R58        2.63625  -0.00032   0.00005  -0.00052  -0.00046   2.63579
   R59        2.07875  -0.00016   0.00007   0.00029   0.00036   2.07911
   R60        2.63286  -0.00011  -0.00001  -0.00040  -0.00042   2.63244
   R61        2.08001  -0.00018   0.00005  -0.00019  -0.00015   2.07986
   R62        2.67074  -0.00244   0.00034  -0.00077  -0.00044   2.67030
   R63        2.62660   0.00077   0.00004   0.00208   0.00211   2.62872
   R64        2.08094  -0.00019   0.00006  -0.00023  -0.00017   2.08077
   R65        2.08115  -0.00071   0.00019  -0.00054  -0.00035   2.08080
   R66        2.63402   0.00027  -0.00008  -0.00012  -0.00020   2.63382
   R67        2.07860   0.00092   0.00010   0.00233   0.00243   2.08103
   R68        2.63630   0.00017  -0.00009  -0.00027  -0.00036   2.63594
   R69        2.07938  -0.00020   0.00004  -0.00031  -0.00027   2.07911
   R70        2.07885  -0.00023   0.00002  -0.00050  -0.00048   2.07838
   R71        2.65445  -0.00155   0.00030  -0.00076  -0.00046   2.65399
   R72        2.64734  -0.00123   0.00009  -0.00017  -0.00007   2.64727
   R73        2.08521  -0.00071   0.00016  -0.00083  -0.00067   2.08454
   R74        2.63278  -0.00136   0.00014   0.00005   0.00020   2.63298
   R75        2.08322  -0.00038   0.00005  -0.00026  -0.00021   2.08302
   R76        2.67398  -0.00169   0.00027  -0.00110  -0.00083   2.67315
   R77        2.87747  -0.00093   0.00016   0.00013   0.00029   2.87776
   R78        2.09312  -0.00051   0.00022   0.00033   0.00054   2.09367
    A1        2.04333  -0.00162   0.00063  -0.00640  -0.00576   2.03757
    A2        1.91111   0.00111   0.00011   0.00869   0.00882   1.91993
    A3        1.84472   0.00235  -0.00121   0.00911   0.00791   1.85264
    A4        1.98247   0.00121  -0.00043  -0.00146  -0.00191   1.98056
    A5        1.83916  -0.00007   0.00017  -0.00095  -0.00080   1.83836
    A6        1.82222  -0.00321   0.00068  -0.00924  -0.00857   1.81365
    A7        2.06523  -0.00004   0.00037   0.00355   0.00389   2.06912
    A8        1.91270   0.00092   0.00059   0.00742   0.00801   1.92071
    A9        2.21363  -0.00063  -0.00346  -0.02011  -0.02371   2.18992
   A10        2.08479   0.00105   0.00180   0.01813   0.01980   2.10459
   A11        1.96546  -0.00035   0.00127   0.00833   0.00945   1.97490
   A12        2.06351  -0.00019   0.00007   0.00130   0.00137   2.06488
   A13        1.92972   0.00120  -0.00075   0.00475   0.00398   1.93370
   A14        1.86970  -0.00009  -0.00018  -0.00124  -0.00141   1.86829
   A15        1.83923  -0.00063   0.00007  -0.00085  -0.00077   1.83846
   A16        1.95769  -0.00102   0.00119  -0.00053   0.00066   1.95835
   A17        1.92754   0.00037  -0.00088  -0.00218  -0.00305   1.92449
   A18        1.93553   0.00021   0.00049   0.00016   0.00064   1.93617
   A19        1.95932  -0.00125   0.00111   0.00077   0.00187   1.96119
   A20        1.90415   0.00082  -0.00076   0.00114   0.00038   1.90453
   A21        1.90125   0.00032  -0.00025   0.00025   0.00001   1.90126
   A22        1.88882   0.00009  -0.00014  -0.00191  -0.00203   1.88678
   A23        1.92703   0.00028  -0.00020  -0.00046  -0.00066   1.92637
   A24        1.88155  -0.00021   0.00020   0.00020   0.00039   1.88194
   A25        1.99945  -0.00219   0.00078  -0.00281  -0.00203   1.99742
   A26        1.87920   0.00041   0.00013  -0.00091  -0.00078   1.87842
   A27        1.89269   0.00056  -0.00016   0.00121   0.00105   1.89374
   A28        1.90505   0.00081   0.00007   0.00262   0.00270   1.90775
   A29        1.91360   0.00068  -0.00055  -0.00071  -0.00126   1.91234
   A30        1.86933  -0.00017  -0.00034   0.00081   0.00048   1.86981
   A31        1.99378  -0.00152   0.00048  -0.00275  -0.00227   1.99151
   A32        1.88235   0.00010   0.00002   0.00102   0.00104   1.88339
   A33        1.89015  -0.00001   0.00083   0.00097   0.00180   1.89196
   A34        1.91109   0.00096  -0.00069   0.00218   0.00148   1.91257
   A35        1.89714   0.00070  -0.00032  -0.00039  -0.00071   1.89643
   A36        1.88659  -0.00019  -0.00035  -0.00098  -0.00133   1.88526
   A37        2.06629   0.00113  -0.00027  -0.00097  -0.00133   2.06496
   A38        2.09154  -0.00137   0.00017  -0.00084  -0.00076   2.09078
   A39        2.12528   0.00023   0.00011   0.00153   0.00159   2.12687
   A40        2.20377  -0.00357   0.00137  -0.00226  -0.00097   2.20281
   A41        2.05230   0.00160  -0.00085   0.00197   0.00112   2.05342
   A42        2.02675   0.00199  -0.00046   0.00068   0.00016   2.02691
   A43        1.94763  -0.00041   0.00116   0.00424   0.00540   1.95304
   A44        1.91813  -0.00023  -0.00009  -0.00216  -0.00225   1.91588
   A45        1.91721  -0.00009  -0.00019  -0.00066  -0.00085   1.91636
   A46        1.91708   0.00041  -0.00052   0.00026  -0.00026   1.91681
   A47        1.89122   0.00032  -0.00037  -0.00247  -0.00284   1.88838
   A48        1.87080   0.00002  -0.00005   0.00065   0.00060   1.87140
   A49        1.95619   0.00097   0.00052  -0.00240  -0.00189   1.95430
   A50        1.95212  -0.00352   0.00035  -0.01246  -0.01210   1.94002
   A51        1.86730   0.00124  -0.00047   0.00628   0.00583   1.87313
   A52        1.94062   0.00135  -0.00007   0.00384   0.00373   1.94434
   A53        1.87652  -0.00135   0.00047  -0.00183  -0.00137   1.87514
   A54        1.86555   0.00141  -0.00089   0.00766   0.00678   1.87232
   A55        1.93736  -0.00029   0.00015  -0.00011   0.00005   1.93740
   A56        1.90732  -0.00006   0.00013   0.00020   0.00033   1.90765
   A57        1.91848   0.00030  -0.00044   0.00151   0.00107   1.91955
   A58        1.91663   0.00022  -0.00003  -0.00019  -0.00023   1.91641
   A59        1.90954   0.00003   0.00013   0.00082   0.00094   1.91048
   A60        1.87341  -0.00019   0.00006  -0.00230  -0.00224   1.87117
   A61        1.93755   0.00263  -0.00076   0.00599   0.00522   1.94277
   A62        2.11232  -0.00148   0.00035  -0.00266  -0.00231   2.11001
   A63        2.23108  -0.00108   0.00038  -0.00284  -0.00247   2.22861
   A64        1.95485  -0.00078   0.00034  -0.00276  -0.00242   1.95242
   A65        1.89609   0.00028  -0.00003   0.00337   0.00334   1.89943
   A66        1.91264   0.00003  -0.00042  -0.00393  -0.00435   1.90829
   A67        1.91197   0.00009  -0.00008  -0.00215  -0.00224   1.90973
   A68        1.91390   0.00048   0.00008   0.00279   0.00286   1.91677
   A69        1.87249  -0.00008   0.00010   0.00293   0.00303   1.87552
   A70        2.11088  -0.00213  -0.00020  -0.00516  -0.00560   2.10529
   A71        2.08734   0.00161   0.00052   0.00680   0.00707   2.09441
   A72        2.08495   0.00051  -0.00024  -0.00154  -0.00205   2.08291
   A73        2.10401   0.00010  -0.00013   0.00003  -0.00010   2.10391
   A74        2.09754  -0.00009   0.00031   0.00101   0.00132   2.09887
   A75        2.08135  -0.00001  -0.00019  -0.00108  -0.00127   2.08008
   A76        1.93329   0.00023  -0.00006   0.00089   0.00083   1.93412
   A77        1.92119   0.00011  -0.00007   0.00031   0.00024   1.92143
   A78        1.93085   0.00019  -0.00005   0.00047   0.00042   1.93127
   A79        1.89328  -0.00016   0.00005  -0.00035  -0.00030   1.89298
   A80        1.89184  -0.00023   0.00009  -0.00087  -0.00078   1.89106
   A81        1.89234  -0.00016   0.00005  -0.00051  -0.00046   1.89187
   A82        1.92864   0.00039  -0.00015   0.00168   0.00153   1.93017
   A83        1.92080   0.00004   0.00003   0.00048   0.00051   1.92131
   A84        1.93301   0.00023  -0.00003   0.00134   0.00131   1.93432
   A85        1.89633  -0.00017   0.00006  -0.00028  -0.00022   1.89611
   A86        1.89040  -0.00040   0.00000  -0.00306  -0.00305   1.88735
   A87        1.89375  -0.00012   0.00009  -0.00027  -0.00019   1.89356
   A88        2.10457   0.00049   0.00018   0.00238   0.00236   2.10693
   A89        2.08023  -0.00032   0.00015   0.00276   0.00274   2.08297
   A90        2.09792  -0.00018  -0.00041  -0.00599  -0.00655   2.09137
   A91        2.09870  -0.00134   0.00026  -0.00039  -0.00017   2.09853
   A92        2.09776   0.00032   0.00014   0.00029   0.00044   2.09820
   A93        2.08673   0.00102  -0.00040   0.00010  -0.00029   2.08644
   A94        2.09973   0.00025   0.00012   0.00106   0.00118   2.10092
   A95        2.09275  -0.00015  -0.00010  -0.00029  -0.00040   2.09235
   A96        2.09069  -0.00010  -0.00002  -0.00075  -0.00077   2.08991
   A97        2.10012   0.00006   0.00006   0.00051   0.00057   2.10068
   A98        2.09027  -0.00012   0.00015   0.00005   0.00019   2.09046
   A99        2.09280   0.00006  -0.00021  -0.00055  -0.00076   2.09204
   A100       2.09973  -0.00033  -0.00108  -0.00991  -0.01112   2.08861
   A101       2.10393  -0.00036   0.00136   0.01015   0.01137   2.11530
   A102       2.07931   0.00069  -0.00019   0.00033  -0.00008   2.07923
   A103       2.11063  -0.00071   0.00017  -0.00046  -0.00039   2.11023
   A104       2.08594   0.00064  -0.00046   0.00031  -0.00015   2.08579
   A105       2.08647   0.00007   0.00026  -0.00004   0.00022   2.08668
   A106       2.08757   0.00034  -0.00028  -0.00159  -0.00196   2.08561
   A107       2.10375  -0.00018  -0.00002   0.00119   0.00121   2.10497
   A108       2.09184  -0.00016   0.00030   0.00038   0.00072   2.09256
   A109       2.09709  -0.00019  -0.00005  -0.00062  -0.00068   2.09641
   A110       2.09329   0.00025  -0.00005   0.00061   0.00055   2.09385
   A111       2.09280  -0.00005   0.00010   0.00002   0.00012   2.09293
   A112       2.09703  -0.00010   0.00007   0.00004   0.00012   2.09715
   A113       2.09196   0.00003  -0.00007  -0.00017  -0.00025   2.09172
   A114       2.09419   0.00007   0.00000   0.00013   0.00013   2.09432
   A115       2.09104  -0.00002   0.00000   0.00010   0.00009   2.09113
   A116       2.09614  -0.00004   0.00002  -0.00016  -0.00014   2.09601
   A117       2.09600   0.00006  -0.00001   0.00006   0.00005   2.09605
   A118       2.05743   0.00060   0.00060   0.00257   0.00316   2.06060
   A119       2.08747  -0.00050  -0.00062  -0.00173  -0.00236   2.08511
   A120       2.13745  -0.00010   0.00004  -0.00060  -0.00056   2.13689
   A121       2.08118   0.00005   0.00001  -0.00046  -0.00045   2.08073
   A122       2.09772  -0.00018   0.00004  -0.00020  -0.00017   2.09755
   A123       2.10420   0.00013  -0.00006   0.00061   0.00055   2.10475
   A124       2.06382   0.00032  -0.00013   0.00105   0.00091   2.06473
   A125       2.11063  -0.00012   0.00023   0.00004   0.00027   2.11090
   A126       2.10873  -0.00020  -0.00010  -0.00108  -0.00118   2.10755
   A127       2.07727  -0.00005   0.00020   0.00017   0.00037   2.07764
   A128       2.11899  -0.00038  -0.00023  -0.00166  -0.00189   2.11710
   A129       2.08671   0.00043   0.00001   0.00152   0.00153   2.08824
   A130       2.14308  -0.00003  -0.00019  -0.00143  -0.00162   2.14146
   A131       2.03340   0.00030   0.00006   0.00217   0.00224   2.03564
   A132       2.10668  -0.00026   0.00013  -0.00074  -0.00061   2.10607
   A133       1.82326   0.00032   0.00000   0.00069   0.00069   1.82395
   A134       1.82010   0.00013   0.00014   0.00048   0.00061   1.82071
   A135       2.00299  -0.00069   0.00003  -0.00215  -0.00211   2.00087
   A136       1.82093   0.00007  -0.00005  -0.00042  -0.00048   1.82045
   A137       1.99331   0.00013   0.00004   0.00118   0.00123   1.99454
   A138       1.98294   0.00013  -0.00015   0.00033   0.00018   1.98312
    D1        2.72168  -0.00077  -0.00083  -0.03142  -0.03229   2.68939
    D2       -0.64613  -0.00037  -0.00295   0.00674   0.00384  -0.64229
    D3        0.40112  -0.00060  -0.00143  -0.02916  -0.03063   0.37049
    D4       -2.96668  -0.00019  -0.00356   0.00900   0.00549  -2.96119
    D5       -1.59307   0.00082  -0.00183  -0.02184  -0.02373  -1.61680
    D6        1.32230   0.00122  -0.00396   0.01632   0.01240   1.33470
    D7        1.35236   0.00041   0.00440  -0.00722  -0.00283   1.34953
    D8       -1.74661   0.00035   0.00382  -0.01335  -0.00954  -1.75614
    D9       -2.75645  -0.00028   0.00458  -0.01037  -0.00579  -2.76225
   D10        0.42777  -0.00033   0.00401  -0.01650  -0.01250   0.41526
   D11       -0.66309  -0.00044   0.00448  -0.01675  -0.01226  -0.67535
   D12        2.52113  -0.00049   0.00391  -0.02288  -0.01897   2.50216
   D13       -0.78021   0.00034   0.00000   0.00926   0.00928  -0.77093
   D14        1.35782  -0.00025   0.00089   0.01069   0.01159   1.36941
   D15       -2.86315  -0.00037   0.00140   0.00986   0.01127  -2.85188
   D16       -2.91276   0.00026   0.00003   0.00437   0.00442  -2.90834
   D17        0.29522  -0.00082   0.00042  -0.00279  -0.00237   0.29285
   D18       -0.14162  -0.00199  -0.01811  -0.19587  -0.21396  -0.35558
   D19        3.01288  -0.00178  -0.01907  -0.17185  -0.19093   2.82195
   D20       -0.84745   0.00017  -0.00539  -0.03211  -0.03757  -0.88502
   D21        2.31638  -0.00007  -0.00848  -0.06191  -0.07044   2.24595
   D22        2.50733  -0.00037  -0.00349  -0.06947  -0.07291   2.43442
   D23       -0.61203  -0.00061  -0.00658  -0.09927  -0.10577  -0.71780
   D24       -3.09142  -0.00041   0.00130  -0.00860  -0.00732  -3.09874
   D25        0.00624  -0.00036   0.00187  -0.00231  -0.00044   0.00581
   D26       -0.01041   0.00036  -0.00128   0.00255   0.00127  -0.00914
   D27        3.12468   0.00030  -0.00126   0.00329   0.00203   3.12670
   D28        0.81305  -0.00002  -0.00124  -0.01243  -0.01367   0.79939
   D29       -1.28053   0.00011  -0.00127  -0.01130  -0.01256  -1.29309
   D30        2.95287  -0.00028  -0.00093  -0.01232  -0.01325   2.93962
   D31       -1.27268  -0.00004  -0.00129  -0.01375  -0.01503  -1.28771
   D32        2.91693   0.00009  -0.00132  -0.01261  -0.01393   2.90300
   D33        0.86714  -0.00030  -0.00098  -0.01363  -0.01462   0.85252
   D34        2.84182   0.00016  -0.00214  -0.01194  -0.01407   2.82775
   D35        0.74824   0.00029  -0.00217  -0.01080  -0.01296   0.73528
   D36       -1.30155  -0.00010  -0.00183  -0.01182  -0.01365  -1.31520
   D37        2.88752  -0.00046   0.00461   0.01525   0.01987   2.90739
   D38        0.76501  -0.00037   0.00391   0.01440   0.01832   0.78333
   D39       -1.25209  -0.00067   0.00432   0.01330   0.01763  -1.23446
   D40       -1.27516   0.00034   0.00430   0.01999   0.02427  -1.25088
   D41        2.88552   0.00043   0.00360   0.01914   0.02272   2.90824
   D42        0.86842   0.00013   0.00400   0.01804   0.02203   0.89045
   D43        0.88908   0.00023   0.00438   0.01687   0.02125   0.91033
   D44       -1.23342   0.00032   0.00368   0.01602   0.01970  -1.21373
   D45        3.03266   0.00002   0.00409   0.01492   0.01901   3.05167
   D46        0.81655   0.00039  -0.00289  -0.01536  -0.01826   0.79830
   D47        2.94536   0.00069  -0.00344  -0.01365  -0.01710   2.92826
   D48       -1.30010   0.00051  -0.00340  -0.01375  -0.01716  -1.31726
   D49       -1.26784  -0.00087  -0.00157  -0.01937  -0.02094  -1.28878
   D50        0.86097  -0.00057  -0.00213  -0.01766  -0.01978   0.84119
   D51        2.89869  -0.00075  -0.00209  -0.01776  -0.01984   2.87885
   D52        2.83400   0.00003  -0.00282  -0.01722  -0.02003   2.81396
   D53       -1.32038   0.00033  -0.00338  -0.01551  -0.01888  -1.33926
   D54        0.71734   0.00015  -0.00333  -0.01560  -0.01894   0.69841
   D55        2.75111   0.00005   0.00143   0.03211   0.03355   2.78466
   D56       -0.40366  -0.00018   0.00242   0.00758   0.01001  -0.39365
   D57       -1.42960   0.00036   0.00109   0.03273   0.03383  -1.39577
   D58        1.69882   0.00013   0.00208   0.00820   0.01028   1.70910
   D59        0.62594   0.00031   0.00114   0.03158   0.03272   0.65866
   D60       -2.52882   0.00008   0.00212   0.00705   0.00917  -2.51965
   D61       -3.10842   0.00005   0.00103   0.04693   0.04796  -3.06046
   D62        1.04365  -0.00003   0.00097   0.04524   0.04621   1.08985
   D63       -1.01057   0.00013   0.00119   0.04613   0.04732  -0.96325
   D64       -1.00012  -0.00030   0.00178   0.04579   0.04757  -0.95255
   D65       -3.13124  -0.00038   0.00172   0.04410   0.04582  -3.08542
   D66        1.09772  -0.00022   0.00194   0.04499   0.04694   1.14466
   D67        1.04252   0.00035   0.00110   0.04788   0.04898   1.09150
   D68       -1.08860   0.00027   0.00104   0.04619   0.04723  -1.04137
   D69        3.14037   0.00043   0.00126   0.04708   0.04835  -3.09447
   D70       -3.09725   0.00011  -0.00103  -0.01132  -0.01234  -3.10959
   D71       -0.98078   0.00016  -0.00088  -0.01150  -0.01238  -0.99316
   D72        1.07094   0.00007  -0.00099  -0.01328  -0.01428   1.05667
   D73        1.07297   0.00031  -0.00087  -0.01235  -0.01322   1.05975
   D74       -3.09375   0.00036  -0.00073  -0.01253  -0.01326  -3.10701
   D75       -1.04202   0.00027  -0.00084  -0.01432  -0.01516  -1.05718
   D76       -0.98446  -0.00041   0.00013  -0.01219  -0.01206  -0.99652
   D77        1.13201  -0.00036   0.00027  -0.01237  -0.01210   1.11991
   D78       -3.09945  -0.00045   0.00016  -0.01416  -0.01399  -3.11345
   D79       -0.07580  -0.00029  -0.00362  -0.04098  -0.04460  -0.12040
   D80        3.03565   0.00022  -0.00164  -0.02456  -0.02619   3.00946
   D81        3.07915  -0.00008  -0.00461  -0.01610  -0.02071   3.05844
   D82       -0.09258   0.00043  -0.00263   0.00032  -0.00230  -0.09488
   D83        1.05458   0.00016   0.00543   0.02522   0.03067   1.08525
   D84       -1.13851   0.00036   0.00484   0.03179   0.03660  -1.10191
   D85        3.10739  -0.00017   0.00601   0.02554   0.03155   3.13893
   D86       -2.05726  -0.00035   0.00349   0.00898   0.01249  -2.04477
   D87        2.03284  -0.00014   0.00289   0.01555   0.01842   2.05125
   D88       -0.00445  -0.00068   0.00406   0.00930   0.01337   0.00892
   D89        0.17448   0.00027   0.00106  -0.00309  -0.00204   0.17244
   D90       -2.88862  -0.00116   0.00157  -0.01191  -0.01034  -2.89896
   D91       -2.99418   0.00063   0.00288   0.01161   0.01449  -2.97969
   D92        0.22591  -0.00079   0.00339   0.00278   0.00618   0.23209
   D93       -2.05574   0.00019  -0.00260  -0.00866  -0.01127  -2.06701
   D94        1.11147   0.00011  -0.00197  -0.00718  -0.00915   1.10232
   D95        0.07598  -0.00010  -0.00229  -0.00836  -0.01065   0.06533
   D96       -3.03999  -0.00017  -0.00166  -0.00688  -0.00854  -3.04853
   D97        2.11440   0.00034  -0.00285  -0.00885  -0.01170   2.10270
   D98       -1.00157   0.00026  -0.00222  -0.00737  -0.00959  -1.01116
   D99        1.31266   0.00147  -0.00302  -0.01488  -0.01788   1.29478
   D100      -2.85620   0.00127  -0.00293  -0.01706  -0.01998  -2.87618
   D101      -0.81546   0.00135  -0.00305  -0.01382  -0.01688  -0.83233
   D102      -2.77115  -0.00140  -0.00220  -0.03028  -0.03247  -2.80363
   D103      -0.65683  -0.00159  -0.00211  -0.03246  -0.03457  -0.69140
   D104       1.38391  -0.00151  -0.00223  -0.02923  -0.03147   1.35245
   D105      -0.73464   0.00024  -0.00303  -0.02004  -0.02306  -0.75770
   D106       1.37968   0.00004  -0.00294  -0.02222  -0.02516   1.35452
   D107      -2.86276   0.00013  -0.00306  -0.01898  -0.02206  -2.88481
   D108       1.38969  -0.00085  -0.00241   0.00014  -0.00229   1.38741
   D109      -1.75537  -0.00047   0.00297   0.03502   0.03802  -1.71735
   D110      -0.81193  -0.00047  -0.00333   0.00996   0.00662  -0.80531
   D111       2.32620  -0.00009   0.00205   0.04484   0.04692   2.37311
   D112      -2.85515  -0.00041  -0.00333   0.00556   0.00220  -2.85295
   D113       0.28298  -0.00003   0.00205   0.04045   0.04250   0.32548
   D114      -1.03401  -0.00010  -0.00017  -0.00384  -0.00400  -1.03802
   D115      -3.12782  -0.00012  -0.00014  -0.00417  -0.00432  -3.13213
   D116       1.06430  -0.00011  -0.00013  -0.00404  -0.00416   1.06014
   D117       3.13819   0.00002  -0.00041  -0.00388  -0.00429   3.13389
   D118       1.04438   0.00000  -0.00039  -0.00422  -0.00461   1.03977
   D119      -1.04668   0.00001  -0.00037  -0.00408  -0.00445  -1.05114
   D120       1.08623   0.00010  -0.00053  -0.00147  -0.00200   1.08423
   D121      -1.00757   0.00008  -0.00051  -0.00180  -0.00232  -1.00989
   D122      -3.09864   0.00009  -0.00049  -0.00167  -0.00216  -3.10080
   D123      -1.01291   0.00010   0.00062  -0.00163  -0.00100  -1.01391
   D124      -3.10728   0.00003   0.00063  -0.00266  -0.00203  -3.10931
   D125       1.08195   0.00001   0.00052  -0.00348  -0.00296   1.07899
   D126      -3.11804   0.00019   0.00050  -0.00261  -0.00211  -3.12015
   D127       1.07078   0.00012   0.00050  -0.00364  -0.00314   1.06764
   D128      -1.02317   0.00010   0.00039  -0.00447  -0.00408  -1.02725
   D129       1.11448  -0.00005   0.00037  -0.00652  -0.00616   1.10833
   D130      -0.97989  -0.00011   0.00037  -0.00756  -0.00719  -0.98707
   D131      -3.07384  -0.00013   0.00026  -0.00838  -0.00812  -3.08196
   D132      -3.10808   0.00066   0.00971   0.06822   0.07782  -3.03026
   D133       0.00066   0.00033   0.00586   0.03835   0.04404   0.04470
   D134       0.03697   0.00028   0.00432   0.03337   0.03777   0.07474
   D135      -3.13747  -0.00006   0.00047   0.00350   0.00398  -3.13349
   D136       3.13144  -0.00028  -0.00667  -0.03886  -0.04566   3.08579
   D137      -0.00724  -0.00038  -0.00535  -0.03747  -0.04291  -0.05015
   D138      -0.01356   0.00009  -0.00136  -0.00451  -0.00588  -0.01945
   D139       3.13094  -0.00001  -0.00005  -0.00312  -0.00314   3.12780
   D140      -3.12099  -0.00004   0.00075   0.00439   0.00513  -3.11586
   D141       0.01486   0.00011   0.00077   0.00819   0.00896   0.02381
   D142      -0.00479   0.00003   0.00013   0.00295   0.00308  -0.00171
   D143       3.13107   0.00018   0.00015   0.00675   0.00690   3.13797
   D144       3.12163   0.00005  -0.00055  -0.00247  -0.00301   3.11862
   D145      -0.01853   0.00004  -0.00055  -0.00230  -0.00285  -0.02138
   D146       0.00533  -0.00003   0.00007  -0.00102  -0.00094   0.00439
   D147      -3.13483  -0.00004   0.00007  -0.00085  -0.00078  -3.13561
   D148       3.12603  -0.00066  -0.00713  -0.06627  -0.07321   3.05282
   D149      -0.03749  -0.00044  -0.00405  -0.03675  -0.04088  -0.07837
   D150       0.01762  -0.00032  -0.00323  -0.03625  -0.03944  -0.02182
   D151       3.13729  -0.00009  -0.00016  -0.00674  -0.00710   3.13018
   D152      -0.00919  -0.00027  -0.00187  -0.02094  -0.02282  -0.03201
   D153      -3.13208  -0.00038   0.00102  -0.00920  -0.00816  -3.14024
   D154       3.12951  -0.00017  -0.00318  -0.02232  -0.02555   3.10397
   D155       0.00662  -0.00028  -0.00028  -0.01058  -0.01088  -0.00426
   D156       0.00189  -0.00002  -0.00022  -0.00311  -0.00333  -0.00144
   D157      -3.14130   0.00002  -0.00057  -0.00351  -0.00408   3.13781
   D158      -3.13397  -0.00017  -0.00024  -0.00690  -0.00715  -3.14112
   D159       0.00603  -0.00013  -0.00059  -0.00730  -0.00789  -0.00186
   D160      -0.00298   0.00002  -0.00019  -0.00076  -0.00095  -0.00393
   D161       3.14066  -0.00002  -0.00031  -0.00128  -0.00159   3.13907
   D162       3.13718   0.00003  -0.00019  -0.00093  -0.00112   3.13607
   D163      -0.00236  -0.00001  -0.00030  -0.00145  -0.00175  -0.00412
   D164       3.13423   0.00046   0.00384   0.04059   0.04456  -3.10440
   D165      -0.01322   0.00055   0.00246   0.03718   0.03977   0.02655
   D166       0.01462   0.00023   0.00082   0.01126   0.01201   0.02662
   D167      -3.13283   0.00032  -0.00056   0.00785   0.00722  -3.12562
   D168       0.00849   0.00012   0.00212   0.01731   0.01947   0.02796
   D169      -3.12729   0.00003   0.00349   0.02069   0.02423  -3.10306
   D170       3.13138   0.00024  -0.00077   0.00557   0.00480   3.13617
   D171      -0.00440   0.00015   0.00060   0.00895   0.00955   0.00515
   D172       0.00052   0.00001   0.00010   0.00131   0.00141   0.00193
   D173       3.14017   0.00004   0.00022   0.00197   0.00218  -3.14083
   D174      -3.13948  -0.00003   0.00045   0.00171   0.00216  -3.13732
   D175       0.00017  -0.00001   0.00057   0.00236   0.00293   0.00310
   D176       0.00003  -0.00001   0.00010   0.00062   0.00072   0.00075
   D177      -3.13962  -0.00003  -0.00002  -0.00003  -0.00005  -3.13968
   D178       3.13957   0.00003   0.00022   0.00114   0.00136   3.14093
   D179      -0.00008   0.00000   0.00010   0.00049   0.00059   0.00051
   D180       3.09396   0.00021  -0.00064   0.00816   0.00751   3.10147
   D181      -0.06125   0.00033  -0.00206   0.00462   0.00255  -0.05870
   D182      -0.00298   0.00014  -0.00126   0.00166   0.00040  -0.00257
   D183       3.12500   0.00026  -0.00267  -0.00188  -0.00456   3.12044
   D184       0.00360   0.00009   0.00001  -0.00115  -0.00114   0.00246
   D185      -3.13726   0.00002  -0.00023  -0.00119  -0.00142  -3.13868
   D186      -3.12432  -0.00002   0.00143   0.00242   0.00385  -3.12048
   D187       0.01800  -0.00009   0.00119   0.00237   0.00356   0.02157
   D188      -0.00743  -0.00009   0.00054   0.00135   0.00189  -0.00553
   D189       3.11202  -0.00004  -0.00009   0.00258   0.00249   3.11451
   D190       3.13343  -0.00003   0.00079   0.00139   0.00218   3.13561
   D191      -0.03030   0.00002   0.00015   0.00262   0.00277  -0.02753
   D192       0.01124  -0.00014   0.00008  -0.00213  -0.00204   0.00919
   D193      -3.12358  -0.00007   0.00007  -0.00291  -0.00284  -3.12642
   D194      -3.10863  -0.00018   0.00071  -0.00330  -0.00259  -3.11121
   D195       0.03974  -0.00012   0.00070  -0.00408  -0.00338   0.03636
   D196       0.31389   0.00009   0.01275   0.08041   0.09316   0.40704
   D197       2.41870   0.00007   0.01281   0.08058   0.09339   2.51209
   D198      -1.77844   0.00035   0.01265   0.08116   0.09382  -1.68462
   D199      -2.84997   0.00014   0.01211   0.08163   0.09374  -2.75623
   D200      -0.74516   0.00012   0.01217   0.08181   0.09398  -0.65118
   D201       1.34089   0.00040   0.01201   0.08239   0.09440   1.43529
         Item               Value     Threshold  Converged?
 Maximum Force            0.006014     0.000450     NO 
 RMS     Force            0.000928     0.000300     NO 
 Maximum Displacement     0.636149     0.001800     NO 
 RMS     Displacement     0.130191     0.001200     NO 
 Predicted change in Energy=-8.444786D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.538467   -2.984801   -1.218384
      2          9           0       -6.164212    1.937745   -1.407153
      3          9           0       -7.143502    0.474075   -0.137460
      4          9           0       -5.710010    1.863542    0.712978
      5          8           0        4.238563    1.509255    0.219241
      6          8           0        2.086900   -1.618146   -1.541213
      7          8           0        5.138117    0.160697    1.647769
      8          8           0       -2.110890   -3.975778   -2.024022
      9          8           0       -0.442856   -2.284472   -1.757774
     10          7           0       -1.265151   -3.564227    0.254847
     11          7           0       -3.767420   -2.042923   -0.074281
     12          6           0        3.112689    1.866095   -0.612644
     13          6           0        2.780053    0.736365   -1.590841
     14          6           0        1.938556    2.183977    0.329563
     15          6           0        3.557475    3.125110   -1.382437
     16          6           0        2.762580   -0.601249   -0.928998
     17          6           0        3.432138   -0.837043    0.234233
     18          6           0        0.768928    2.883203   -0.338379
     19          6           0        3.401207   -2.104476    1.031693
     20          6           0        4.948988    3.029133   -1.974443
     21          6           0        4.281355    0.240661    0.763444
     22          6           0        3.956192   -3.291274    0.242024
     23          6           0        2.020014   -2.386944    1.546455
     24          6           0       -0.286309    3.263009    0.643691
     25          6           0        5.329213    4.310422   -2.671306
     26          6           0        5.457915   -3.233372    0.122767
     27          6           0        1.052188   -2.949303    0.713372
     28          6           0        1.679503   -2.045553    2.860032
     29          6           0       -1.577943    2.734494    0.539818
     30          6           0       -0.003950    4.180700    1.663426
     31          6           0       -0.280826   -3.092486    1.151808
     32          6           0        0.380002   -2.244397    3.322406
     33          6           0       -0.608172   -2.747306    2.482387
     34          6           0       -2.570698    3.115865    1.442293
     35          6           0       -0.995967    4.557906    2.565724
     36          6           0       -2.281129    4.026715    2.456718
     37          6           0       -2.787467   -1.774163   -0.971231
     38          6           0       -2.764643   -0.592946   -1.730588
     39          6           0       -3.789949    0.346973   -1.563997
     40          6           0       -4.796822    0.069685   -0.641697
     41          6           0       -4.749862   -1.145016    0.081705
     42          6           0       -5.924947    1.058755   -0.380687
     43          1           0        3.557397    0.713412   -2.406419
     44          1           0        1.786712    0.948968   -2.068704
     45          1           0        2.334418    2.832286    1.161007
     46          1           0        1.586822    1.225480    0.796453
     47          1           0        2.811651    3.310523   -2.201836
     48          1           0        3.525758    4.000025   -0.679458
     49          1           0        0.330404    2.217801   -1.130802
     50          1           0        1.126495    3.820116   -0.850191
     51          1           0        4.073152   -1.952363    1.934672
     52          1           0        5.686458    2.807626   -1.155851
     53          1           0        4.997421    2.177588   -2.704573
     54          1           0        3.658983   -4.242857    0.760681
     55          1           0        3.492805   -3.306384   -0.781942
     56          1           0        4.610374    4.543021   -3.495057
     57          1           0        6.353033    4.219505   -3.110208
     58          1           0        5.328566    5.165715   -1.951773
     59          1           0        1.441992   -1.257623   -2.170568
     60          1           0        5.776730   -2.282508   -0.371391
     61          1           0        5.827893   -4.093918   -0.486428
     62          1           0        5.938860   -3.279871    1.131002
     63          1           0        1.322862   -3.225813   -0.320663
     64          1           0        2.435131   -1.613055    3.533695
     65          1           0       -1.813381    2.015388   -0.258889
     66          1           0        1.007074    4.606801    1.750716
     67          1           0        0.124904   -1.970272    4.357877
     68          1           0       -1.637918   -2.863659    2.854594
     69          1           0       -3.585791    2.698515    1.352206
     70          1           0       -0.764237    5.277620    3.364968
     71          1           0       -3.064039    4.326625    3.168569
     72          1           0       -1.904357   -4.203708    0.675129
     73          1           0       -1.938064   -0.402998   -2.435918
     74          1           0       -3.801689    1.282321   -2.147107
     75          1           0       -5.543964   -1.399376    0.811218
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0962529      0.0561422      0.0434927
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2861.5508489191 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.438625904818     A.U. after   15 cycles
             Convg  =    0.6862D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.003861545   -0.001273895    0.004112286
      2        9          -0.000133744    0.000121134   -0.000250776
      3        9          -0.000496337    0.000171110    0.000016493
      4        9           0.000478150   -0.000263658   -0.000138831
      5        8           0.002169951   -0.002102461   -0.000379549
      6        8          -0.003223623    0.002761973    0.000102663
      7        8           0.001325727   -0.000700631   -0.000039718
      8        8          -0.000064553    0.001392627   -0.001455731
      9        8          -0.000790070   -0.001008398   -0.002378129
     10        7          -0.000639725   -0.001795167    0.000531982
     11        7           0.000861614   -0.000225918   -0.001314037
     12        6          -0.002783195    0.000113218   -0.000196704
     13        6          -0.000231377    0.000278436    0.000131937
     14        6          -0.000634759   -0.000329182   -0.000893795
     15        6           0.001774998    0.001077026    0.001286203
     16        6           0.000441800    0.000006083    0.003386227
     17        6          -0.000241258   -0.004435521   -0.001676185
     18        6          -0.001298114    0.001231294   -0.000098154
     19        6          -0.002258564    0.003803350    0.000344046
     20        6           0.001606815    0.000406744    0.000865374
     21        6          -0.000401208    0.000497627   -0.002163656
     22        6           0.000408674   -0.000570865   -0.000024925
     23        6          -0.000142442   -0.002404801   -0.000004691
     24        6          -0.000013259    0.000855593   -0.000407589
     25        6          -0.000105762   -0.000183427   -0.000186610
     26        6           0.000107262   -0.000451185    0.000150970
     27        6           0.002275853   -0.001968351   -0.000790845
     28        6          -0.000220425    0.000585642    0.000993803
     29        6          -0.000560229   -0.000056352    0.000247155
     30        6          -0.000307240    0.000127250   -0.000077919
     31        6          -0.001564694   -0.000522584    0.001364015
     32        6          -0.000294484   -0.001079601   -0.000253963
     33        6           0.001311135    0.000962058   -0.003445450
     34        6          -0.000235604    0.000542239   -0.000417915
     35        6          -0.000326951   -0.000141856    0.000251570
     36        6           0.000115314   -0.000296777    0.000382896
     37        6          -0.001102122   -0.000411187    0.000972930
     38        6          -0.000214586   -0.000833161    0.000953130
     39        6           0.000213211    0.000534172    0.000792848
     40        6           0.000393849    0.000336782    0.000171853
     41        6          -0.001176369    0.000410532   -0.000768789
     42        6           0.000601138    0.000542570   -0.000017656
     43        1           0.001238736   -0.000324144    0.000502448
     44        1          -0.000265245    0.000394936    0.000208472
     45        1           0.000828308    0.000677750   -0.001405645
     46        1          -0.000466052    0.000041223   -0.000547584
     47        1          -0.000104794    0.000652242    0.001269303
     48        1           0.000760447    0.000678478    0.000130990
     49        1          -0.000705536   -0.000071074    0.000506837
     50        1           0.000442746    0.000693757    0.000391695
     51        1           0.000090822    0.000615592   -0.001363328
     52        1           0.000466269   -0.000190152   -0.000400019
     53        1          -0.000422779   -0.000407295    0.000539706
     54        1          -0.000751917   -0.000949231   -0.000462393
     55        1          -0.000493842    0.000471695    0.000993003
     56        1          -0.000382545    0.000220662    0.000446815
     57        1           0.000392311   -0.000448419    0.000169333
     58        1           0.000172585    0.000320564   -0.000438102
     59        1           0.000336152   -0.001653764    0.000118972
     60        1           0.000452361    0.000414064    0.000470965
     61        1          -0.000107849   -0.000475840    0.000201242
     62        1           0.000230124   -0.000136323   -0.000648011
     63        1          -0.000341819    0.001286367    0.000099389
     64        1          -0.000473179    0.000296384   -0.000229170
     65        1           0.000248354    0.000112362   -0.000062528
     66        1           0.000085487    0.000077554   -0.000096428
     67        1           0.000528378    0.000522822    0.000041809
     68        1          -0.000386678    0.000799343   -0.000165136
     69        1          -0.000194814   -0.000005321    0.000066754
     70        1           0.000036688    0.000033700   -0.000058938
     71        1           0.000012031    0.000024545   -0.000055963
     72        1           0.000000708    0.000378218    0.000344349
     73        1           0.000801238   -0.000096561   -0.000096839
     74        1           0.000081762    0.000156648    0.000156615
     75        1          -0.000594803    0.000186735   -0.000305378
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004435521 RMS     0.001029030

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006899539 RMS     0.001192071
 Search for a local minimum.
 Step number  26 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   25   26
 DE= -1.01D-03 DEPred=-8.44D-04 R= 1.19D+00
 SS=  1.41D+00  RLast= 4.97D-01 DXNew= 1.3983D+00 1.4911D+00
 Trust test= 1.19D+00 RLast= 4.97D-01 DXMaxT set to 1.40D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00115   0.00215   0.00250   0.00339   0.00403
     Eigenvalues ---    0.00430   0.00468   0.00478   0.00499   0.00561
     Eigenvalues ---    0.00585   0.00831   0.01063   0.01136   0.01177
     Eigenvalues ---    0.01353   0.01440   0.01474   0.01573   0.01641
     Eigenvalues ---    0.01688   0.01716   0.01784   0.01870   0.02017
     Eigenvalues ---    0.02046   0.02151   0.02154   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02159
     Eigenvalues ---    0.02164   0.02175   0.02186   0.02218   0.02234
     Eigenvalues ---    0.02255   0.02290   0.02304   0.02337   0.02660
     Eigenvalues ---    0.03380   0.03512   0.03645   0.03726   0.03799
     Eigenvalues ---    0.03966   0.04465   0.04655   0.04868   0.04886
     Eigenvalues ---    0.04933   0.04965   0.05172   0.05372   0.05451
     Eigenvalues ---    0.05543   0.05639   0.05662   0.05691   0.05718
     Eigenvalues ---    0.05733   0.06191   0.07023   0.07894   0.08112
     Eigenvalues ---    0.08326   0.08533   0.08614   0.09088   0.09397
     Eigenvalues ---    0.09535   0.09769   0.10077   0.10304   0.10572
     Eigenvalues ---    0.12009   0.12027   0.12240   0.12344   0.12420
     Eigenvalues ---    0.12928   0.13455   0.15429   0.15702   0.15923
     Eigenvalues ---    0.15948   0.15970   0.15992   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16004   0.16010   0.16016   0.16055
     Eigenvalues ---    0.16090   0.16207   0.16441   0.18089   0.18491
     Eigenvalues ---    0.20412   0.20677   0.21364   0.21904   0.21973
     Eigenvalues ---    0.21999   0.22003   0.22087   0.22168   0.22384
     Eigenvalues ---    0.22631   0.23183   0.23259   0.23400   0.23534
     Eigenvalues ---    0.23602   0.23691   0.24199   0.24565   0.24842
     Eigenvalues ---    0.24861   0.24968   0.24996   0.25060   0.25488
     Eigenvalues ---    0.25514   0.25940   0.26723   0.28175   0.28734
     Eigenvalues ---    0.29316   0.29639   0.29947   0.30093   0.30187
     Eigenvalues ---    0.30377   0.31182   0.31587   0.31851   0.32145
     Eigenvalues ---    0.32716   0.33117   0.33705   0.33819   0.33865
     Eigenvalues ---    0.33970   0.33991   0.34045   0.34099   0.34134
     Eigenvalues ---    0.34155   0.34242   0.34260   0.34266   0.34271
     Eigenvalues ---    0.34284   0.34314   0.34349   0.34383   0.34468
     Eigenvalues ---    0.34669   0.34870   0.35163   0.35170   0.35195
     Eigenvalues ---    0.35242   0.35259   0.35272   0.35279   0.35304
     Eigenvalues ---    0.35526   0.35588   0.35952   0.36265   0.37399
     Eigenvalues ---    0.38051   0.40035   0.42188   0.42375   0.42554
     Eigenvalues ---    0.43555   0.43793   0.44368   0.45615   0.45922
     Eigenvalues ---    0.46228   0.46456   0.46470   0.46523   0.46643
     Eigenvalues ---    0.47231   0.47460   0.48611   0.48789   0.49975
     Eigenvalues ---    0.50827   0.51485   0.51655   0.52049   0.52959
     Eigenvalues ---    0.53884   0.54509   0.66359   0.72950   0.74142
     Eigenvalues ---    0.82068   0.95654   0.97234   1.063331000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-2.18346097D-03 EMin= 1.15442442D-03
 Quartic linear search produced a step of -0.10659.
 Iteration  1 RMS(Cart)=  0.12713576 RMS(Int)=  0.00197847
 Iteration  2 RMS(Cart)=  0.00487222 RMS(Int)=  0.00001642
 Iteration  3 RMS(Cart)=  0.00001128 RMS(Int)=  0.00001588
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001588
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64478   0.00131  -0.00018   0.00126   0.00107   2.64585
    R2        2.66027   0.00162  -0.00039   0.00320   0.00281   2.66308
    R3        3.03585  -0.00047  -0.00013  -0.00242  -0.00255   3.03330
    R4        3.32008  -0.00066   0.00028  -0.00336  -0.00308   3.31700
    R5        2.59348   0.00016   0.00014  -0.00025  -0.00011   2.59336
    R6        2.59512  -0.00050   0.00002  -0.00052  -0.00050   2.59462
    R7        2.59793  -0.00020  -0.00005   0.00033   0.00028   2.59821
    R8        2.72996  -0.00405   0.00011  -0.00581  -0.00572   2.72424
    R9        2.60982  -0.00243  -0.00009  -0.00043  -0.00054   2.60928
   R10        2.58100  -0.00205   0.00016  -0.00330  -0.00314   2.57787
   R11        1.83408   0.00107  -0.00022   0.00301   0.00279   1.83686
   R12        2.33170  -0.00103  -0.00004   0.00024   0.00020   2.33190
   R13        2.66979   0.00085  -0.00024   0.00268   0.00244   2.67222
   R14        1.88420   0.00021   0.00035  -0.00078  -0.00042   1.88377
   R15        2.56130  -0.00120  -0.00004   0.00083   0.00079   2.56209
   R16        2.53235  -0.00152  -0.00018   0.00159   0.00141   2.53376
   R17        2.89307  -0.00104   0.00013  -0.00361  -0.00347   2.88961
   R18        2.90760  -0.00508  -0.00007  -0.00606  -0.00613   2.90146
   R19        2.91259  -0.00588  -0.00012  -0.00825  -0.00837   2.90422
   R20        2.82041  -0.00190   0.00017  -0.00488  -0.00470   2.81571
   R21        2.12958  -0.00119  -0.00014  -0.00242  -0.00256   2.12702
   R22        2.12145  -0.00051   0.00002  -0.00152  -0.00150   2.11995
   R23        2.86784  -0.00377   0.00000  -0.00563  -0.00563   2.86221
   R24        2.12819  -0.00174   0.00010  -0.00447  -0.00438   2.12382
   R25        2.12157  -0.00057   0.00008  -0.00162  -0.00154   2.12003
   R26        2.86341  -0.00178   0.00004  -0.00236  -0.00232   2.86109
   R27        2.12293  -0.00131  -0.00004  -0.00264  -0.00268   2.12026
   R28        2.12177  -0.00072   0.00025  -0.00314  -0.00289   2.11888
   R29        2.57517  -0.00530  -0.00031  -0.00142  -0.00172   2.57346
   R30        2.83036  -0.00093  -0.00008   0.00175   0.00167   2.83203
   R31        2.77904  -0.00245   0.00005  -0.00511  -0.00506   2.77398
   R32        2.81705  -0.00148   0.00009  -0.00101  -0.00092   2.81613
   R33        2.12373  -0.00083   0.00001  -0.00199  -0.00199   2.12175
   R34        2.12761  -0.00085  -0.00016  -0.00110  -0.00126   2.12635
   R35        2.89077  -0.00183  -0.00004   0.00062   0.00058   2.89135
   R36        2.83614   0.00326   0.00032   0.00408   0.00440   2.84054
   R37        2.14633  -0.00106   0.00004  -0.00384  -0.00380   2.14253
   R38        2.84834   0.00000   0.00006   0.00002   0.00008   2.84843
   R39        2.12375  -0.00060   0.00000  -0.00132  -0.00133   2.12243
   R40        2.12169  -0.00077  -0.00009  -0.00131  -0.00140   2.12029
   R41        2.84888  -0.00093  -0.00007  -0.00016  -0.00023   2.84865
   R42        2.12361  -0.00125   0.00013  -0.00386  -0.00373   2.11988
   R43        2.12412  -0.00116   0.00001  -0.00337  -0.00337   2.12076
   R44        2.63680   0.00351   0.00064  -0.00028   0.00035   2.63715
   R45        2.64425   0.00007  -0.00029   0.00307   0.00279   2.64704
   R46        2.64456  -0.00075  -0.00005   0.00006   0.00001   2.64457
   R47        2.64679   0.00012   0.00003   0.00000   0.00003   2.64682
   R48        2.11227  -0.00061  -0.00006  -0.00102  -0.00108   2.11119
   R49        2.11202  -0.00061  -0.00004  -0.00116  -0.00120   2.11083
   R50        2.11215  -0.00055  -0.00004  -0.00103  -0.00107   2.11108
   R51        2.11276  -0.00076  -0.00010  -0.00112  -0.00122   2.11154
   R52        2.11155  -0.00052  -0.00002  -0.00098  -0.00099   2.11055
   R53        2.11279  -0.00070  -0.00007  -0.00107  -0.00114   2.11165
   R54        2.66555   0.00130   0.00037  -0.00451  -0.00414   2.66141
   R55        2.08637   0.00046   0.00039  -0.00255  -0.00217   2.08421
   R56        2.63346   0.00025   0.00008  -0.00040  -0.00031   2.63315
   R57        2.08029   0.00024  -0.00005   0.00074   0.00070   2.08099
   R58        2.63579  -0.00028   0.00005   0.00014   0.00019   2.63598
   R59        2.07911   0.00023  -0.00004   0.00053   0.00050   2.07960
   R60        2.63244   0.00001   0.00004  -0.00036  -0.00032   2.63212
   R61        2.07986  -0.00008   0.00002  -0.00039  -0.00038   2.07948
   R62        2.67030  -0.00369   0.00005  -0.00389  -0.00384   2.66646
   R63        2.62872   0.00013  -0.00023   0.00150   0.00128   2.62999
   R64        2.08077  -0.00015   0.00002  -0.00050  -0.00048   2.08029
   R65        2.08080  -0.00073   0.00004  -0.00163  -0.00160   2.07921
   R66        2.63382   0.00041   0.00002   0.00035   0.00037   2.63419
   R67        2.08103  -0.00020  -0.00026   0.00254   0.00229   2.08331
   R68        2.63594   0.00007   0.00004   0.00000   0.00004   2.63598
   R69        2.07911  -0.00008   0.00003  -0.00054  -0.00051   2.07860
   R70        2.07838  -0.00004   0.00005  -0.00066  -0.00061   2.07777
   R71        2.65399  -0.00066   0.00005  -0.00141  -0.00136   2.65262
   R72        2.64727  -0.00078   0.00001  -0.00041  -0.00040   2.64687
   R73        2.08454  -0.00054   0.00007  -0.00162  -0.00154   2.08299
   R74        2.63298  -0.00090  -0.00002   0.00019   0.00017   2.63315
   R75        2.08302  -0.00023   0.00002  -0.00044  -0.00042   2.08260
   R76        2.67315  -0.00151   0.00009  -0.00125  -0.00116   2.67200
   R77        2.87776  -0.00047  -0.00003   0.00130   0.00127   2.87902
   R78        2.09367  -0.00067  -0.00006  -0.00082  -0.00088   2.09279
    A1        2.03757  -0.00136   0.00061  -0.01177  -0.01114   2.02643
    A2        1.91993   0.00039  -0.00094   0.01114   0.01021   1.93014
    A3        1.85264  -0.00045  -0.00084   0.01452   0.01370   1.86633
    A4        1.98056   0.00188   0.00020   0.00203   0.00219   1.98275
    A5        1.83836   0.00045   0.00009  -0.00534  -0.00526   1.83310
    A6        1.81365  -0.00107   0.00091  -0.01063  -0.00972   1.80393
    A7        2.06912  -0.00068  -0.00041  -0.00123  -0.00164   2.06748
    A8        1.92071  -0.00152  -0.00085  -0.00183  -0.00268   1.91803
    A9        2.18992   0.00690   0.00253  -0.00272  -0.00027   2.18965
   A10        2.10459  -0.00352  -0.00211   0.00785   0.00567   2.11025
   A11        1.97490  -0.00323  -0.00101  -0.00063  -0.00172   1.97319
   A12        2.06488  -0.00002  -0.00015   0.00058   0.00043   2.06531
   A13        1.93370   0.00063  -0.00042   0.00797   0.00753   1.94123
   A14        1.86829  -0.00061   0.00015  -0.00727  -0.00711   1.86118
   A15        1.83846  -0.00017   0.00008   0.00069   0.00076   1.83921
   A16        1.95835   0.00054  -0.00007  -0.00668  -0.00675   1.95160
   A17        1.92449   0.00017   0.00033   0.00207   0.00238   1.92687
   A18        1.93617  -0.00061  -0.00007   0.00358   0.00352   1.93970
   A19        1.96119  -0.00046  -0.00020  -0.00258  -0.00275   1.95844
   A20        1.90453   0.00006  -0.00004   0.00572   0.00570   1.91023
   A21        1.90126   0.00073   0.00000  -0.00026  -0.00029   1.90097
   A22        1.88678  -0.00016   0.00022  -0.00148  -0.00127   1.88551
   A23        1.92637   0.00005   0.00007  -0.00079  -0.00073   1.92565
   A24        1.88194  -0.00023  -0.00004  -0.00044  -0.00049   1.88146
   A25        1.99742  -0.00089   0.00022   0.00098   0.00119   1.99861
   A26        1.87842  -0.00023   0.00008  -0.00268  -0.00260   1.87582
   A27        1.89374   0.00037  -0.00011  -0.00126  -0.00138   1.89236
   A28        1.90775   0.00016  -0.00029   0.00435   0.00407   1.91182
   A29        1.91234   0.00062   0.00013  -0.00266  -0.00252   1.90981
   A30        1.86981   0.00001  -0.00005   0.00130   0.00125   1.87106
   A31        1.99151  -0.00121   0.00024  -0.00474  -0.00450   1.98701
   A32        1.88339   0.00003  -0.00011   0.00137   0.00126   1.88465
   A33        1.89196  -0.00014  -0.00019  -0.00205  -0.00225   1.88971
   A34        1.91257   0.00071  -0.00016   0.00412   0.00397   1.91654
   A35        1.89643   0.00071   0.00008   0.00046   0.00053   1.89696
   A36        1.88526  -0.00008   0.00014   0.00104   0.00118   1.88644
   A37        2.06496   0.00017   0.00014  -0.00544  -0.00539   2.05957
   A38        2.09078   0.00007   0.00008   0.00357   0.00354   2.09432
   A39        2.12687  -0.00027  -0.00017   0.00100   0.00078   2.12765
   A40        2.20281   0.00003   0.00010  -0.00128  -0.00121   2.20159
   A41        2.05342   0.00095  -0.00012   0.00454   0.00442   2.05784
   A42        2.02691  -0.00099  -0.00002  -0.00310  -0.00315   2.02375
   A43        1.95304  -0.00244  -0.00058  -0.00421  -0.00478   1.94825
   A44        1.91588   0.00047   0.00024  -0.00287  -0.00262   1.91326
   A45        1.91636   0.00047   0.00009   0.00327   0.00335   1.91971
   A46        1.91681   0.00132   0.00003   0.00492   0.00495   1.92176
   A47        1.88838   0.00058   0.00030  -0.00251  -0.00220   1.88618
   A48        1.87140  -0.00030  -0.00006   0.00168   0.00162   1.87302
   A49        1.95430  -0.00107   0.00020   0.00638   0.00660   1.96090
   A50        1.94002   0.00310   0.00129  -0.01151  -0.01026   1.92976
   A51        1.87313  -0.00071  -0.00062   0.00083   0.00021   1.87334
   A52        1.94434  -0.00139  -0.00040   0.01003   0.00966   1.95400
   A53        1.87514   0.00027   0.00015  -0.00994  -0.00979   1.86535
   A54        1.87232  -0.00024  -0.00072   0.00379   0.00308   1.87540
   A55        1.93740  -0.00017   0.00000  -0.00021  -0.00021   1.93719
   A56        1.90765  -0.00011  -0.00004  -0.00033  -0.00036   1.90729
   A57        1.91955   0.00018  -0.00011   0.00323   0.00311   1.92267
   A58        1.91641   0.00021   0.00002   0.00008   0.00010   1.91651
   A59        1.91048   0.00001  -0.00010   0.00023   0.00012   1.91061
   A60        1.87117  -0.00011   0.00024  -0.00309  -0.00285   1.86832
   A61        1.94277   0.00042  -0.00056   0.00867   0.00811   1.95088
   A62        2.11001   0.00018   0.00025  -0.00373  -0.00347   2.10653
   A63        2.22861  -0.00059   0.00026  -0.00493  -0.00468   2.22393
   A64        1.95242  -0.00046   0.00026  -0.00450  -0.00425   1.94818
   A65        1.89943  -0.00016  -0.00036   0.00196   0.00159   1.90102
   A66        1.90829   0.00042   0.00046   0.00445   0.00491   1.91320
   A67        1.90973   0.00031   0.00024  -0.00372  -0.00349   1.90625
   A68        1.91677  -0.00003  -0.00031   0.00120   0.00090   1.91767
   A69        1.87552  -0.00007  -0.00032   0.00083   0.00050   1.87602
   A70        2.10529   0.00324   0.00060   0.00498   0.00561   2.11089
   A71        2.09441  -0.00231  -0.00075  -0.00306  -0.00379   2.09062
   A72        2.08291  -0.00087   0.00022  -0.00203  -0.00180   2.08111
   A73        2.10391   0.00101   0.00001   0.00359   0.00360   2.10751
   A74        2.09887  -0.00129  -0.00014  -0.00255  -0.00269   2.09617
   A75        2.08008   0.00028   0.00014  -0.00093  -0.00080   2.07928
   A76        1.93412   0.00014  -0.00009   0.00126   0.00118   1.93530
   A77        1.92143   0.00010  -0.00003   0.00091   0.00088   1.92231
   A78        1.93127   0.00015  -0.00004   0.00095   0.00090   1.93217
   A79        1.89298  -0.00012   0.00003  -0.00082  -0.00079   1.89220
   A80        1.89106  -0.00016   0.00008  -0.00150  -0.00141   1.88965
   A81        1.89187  -0.00012   0.00005  -0.00092  -0.00087   1.89100
   A82        1.93017   0.00010  -0.00016   0.00215   0.00198   1.93215
   A83        1.92131   0.00002  -0.00005   0.00062   0.00056   1.92187
   A84        1.93432  -0.00001  -0.00014   0.00148   0.00134   1.93566
   A85        1.89611  -0.00004   0.00002  -0.00050  -0.00048   1.89563
   A86        1.88735  -0.00008   0.00033  -0.00319  -0.00286   1.88448
   A87        1.89356   0.00000   0.00002  -0.00071  -0.00069   1.89287
   A88        2.10693  -0.00013  -0.00025   0.00105   0.00079   2.10772
   A89        2.08297  -0.00056  -0.00029   0.00230   0.00202   2.08499
   A90        2.09137   0.00087   0.00070  -0.00306  -0.00235   2.08902
   A91        2.09853  -0.00028   0.00002  -0.00005  -0.00004   2.09849
   A92        2.09820  -0.00044  -0.00005  -0.00217  -0.00223   2.09597
   A93        2.08644   0.00072   0.00003   0.00227   0.00228   2.08872
   A94        2.10092  -0.00032  -0.00013   0.00051   0.00038   2.10130
   A95        2.09235   0.00029   0.00004   0.00035   0.00039   2.09274
   A96        2.08991   0.00002   0.00008  -0.00085  -0.00077   2.08914
   A97        2.10068   0.00017  -0.00006   0.00102   0.00096   2.10165
   A98        2.09046  -0.00022  -0.00002  -0.00083  -0.00085   2.08961
   A99        2.09204   0.00005   0.00008  -0.00019  -0.00011   2.09193
   A100       2.08861   0.00471   0.00119   0.00053   0.00174   2.09034
   A101       2.11530  -0.00460  -0.00121  -0.00159  -0.00278   2.11252
   A102       2.07923  -0.00008   0.00001   0.00106   0.00107   2.08030
   A103       2.11023   0.00041   0.00004  -0.00112  -0.00109   2.10914
   A104       2.08579   0.00020   0.00002   0.00254   0.00253   2.08833
   A105       2.08668  -0.00056  -0.00002  -0.00113  -0.00117   2.08552
   A106       2.08561   0.00107   0.00021   0.00013   0.00034   2.08594
   A107       2.10497  -0.00069  -0.00013   0.00056   0.00044   2.10540
   A108       2.09256  -0.00038  -0.00008  -0.00067  -0.00074   2.09182
   A109       2.09641   0.00038   0.00007  -0.00021  -0.00014   2.09627
   A110       2.09385  -0.00012  -0.00006   0.00213   0.00207   2.09592
   A111       2.09293  -0.00026  -0.00001  -0.00192  -0.00193   2.09099
   A112       2.09715  -0.00036  -0.00001  -0.00042  -0.00043   2.09672
   A113       2.09172   0.00017   0.00003   0.00012   0.00014   2.09186
   A114       2.09432   0.00018  -0.00001   0.00030   0.00029   2.09461
   A115       2.09113  -0.00016  -0.00001   0.00004   0.00003   2.09116
   A116       2.09601   0.00004   0.00001  -0.00025  -0.00024   2.09577
   A117       2.09605   0.00012   0.00000   0.00022   0.00021   2.09626
   A118       2.06060  -0.00195  -0.00034   0.00298   0.00265   2.06324
   A119       2.08511   0.00202   0.00025  -0.00194  -0.00169   2.08343
   A120       2.13689  -0.00011   0.00006  -0.00107  -0.00101   2.13587
   A121       2.08073  -0.00016   0.00005   0.00026   0.00030   2.08104
   A122       2.09755   0.00010   0.00002  -0.00052  -0.00051   2.09704
   A123       2.10475   0.00008  -0.00006   0.00034   0.00028   2.10503
   A124       2.06473   0.00006  -0.00010   0.00143   0.00133   2.06607
   A125       2.11090  -0.00004  -0.00003  -0.00090  -0.00093   2.10997
   A126       2.10755  -0.00003   0.00013  -0.00053  -0.00041   2.10714
   A127       2.07764  -0.00031  -0.00004  -0.00129  -0.00134   2.07630
   A128       2.11710   0.00023   0.00020  -0.00169  -0.00150   2.11561
   A129       2.08824   0.00008  -0.00016   0.00311   0.00294   2.09118
   A130       2.14146   0.00054   0.00017   0.00015   0.00032   2.14178
   A131       2.03564  -0.00032  -0.00024   0.00145   0.00121   2.03685
   A132       2.10607  -0.00022   0.00007  -0.00162  -0.00155   2.10452
   A133       1.82395   0.00030  -0.00007   0.00050   0.00042   1.82437
   A134       1.82071  -0.00007  -0.00007  -0.00129  -0.00135   1.81936
   A135       2.00087  -0.00056   0.00023  -0.00259  -0.00236   1.99851
   A136       1.82045  -0.00040   0.00005  -0.00135  -0.00131   1.81914
   A137       1.99454  -0.00029  -0.00013   0.00132   0.00119   1.99572
   A138       1.98312   0.00100  -0.00002   0.00314   0.00312   1.98624
    D1        2.68939  -0.00184   0.00344  -0.03523  -0.03180   2.65759
    D2       -0.64229  -0.00121  -0.00041  -0.00438  -0.00477  -0.64706
    D3        0.37049  -0.00196   0.00327  -0.03078  -0.02753   0.34296
    D4       -2.96119  -0.00134  -0.00059   0.00007  -0.00050  -2.96169
    D5       -1.61680  -0.00274   0.00253  -0.01918  -0.01667  -1.63347
    D6        1.33470  -0.00211  -0.00132   0.01167   0.01037   1.34507
    D7        1.34953  -0.00059   0.00030  -0.02505  -0.02474   1.32479
    D8       -1.75614   0.00049   0.00102  -0.02403  -0.02301  -1.77915
    D9       -2.76225  -0.00218   0.00062  -0.03397  -0.03338  -2.79562
   D10        0.41526  -0.00110   0.00133  -0.03295  -0.03164   0.38362
   D11       -0.67535  -0.00036   0.00131  -0.03888  -0.03755  -0.71290
   D12        2.50216   0.00072   0.00202  -0.03786  -0.03582   2.46634
   D13       -0.77093   0.00038  -0.00099   0.00117   0.00021  -0.77072
   D14        1.36941   0.00103  -0.00124  -0.00690  -0.00815   1.36126
   D15       -2.85188  -0.00005  -0.00120  -0.00590  -0.00710  -2.85898
   D16       -2.90834   0.00024  -0.00047   0.00332   0.00283  -2.90551
   D17        0.29285   0.00009   0.00025   0.00338   0.00365   0.29650
   D18       -0.35558  -0.00130   0.02281  -0.16642  -0.14361  -0.49918
   D19        2.82195  -0.00046   0.02035  -0.13944  -0.11910   2.70285
   D20       -0.88502  -0.00369   0.00400  -0.08273  -0.07874  -0.96376
   D21        2.24595  -0.00137   0.00751  -0.08269  -0.07521   2.17074
   D22        2.43442  -0.00415   0.00777  -0.11243  -0.10463   2.32979
   D23       -0.71780  -0.00183   0.01127  -0.11239  -0.10110  -0.81890
   D24       -3.09874   0.00132   0.00078  -0.00643  -0.00565  -3.10439
   D25        0.00581   0.00025   0.00005  -0.00750  -0.00745  -0.00165
   D26       -0.00914   0.00021  -0.00014   0.00746   0.00733  -0.00181
   D27        3.12670  -0.00027  -0.00022   0.00393   0.00371   3.13041
   D28        0.79939  -0.00034   0.00146  -0.00924  -0.00780   0.79158
   D29       -1.29309   0.00011   0.00134  -0.00960  -0.00828  -1.30137
   D30        2.93962  -0.00006   0.00141  -0.01216  -0.01077   2.92884
   D31       -1.28771  -0.00035   0.00160  -0.00101   0.00060  -1.28711
   D32        2.90300   0.00010   0.00148  -0.00136   0.00012   2.90312
   D33        0.85252  -0.00007   0.00156  -0.00393  -0.00236   0.85016
   D34        2.82775  -0.00007   0.00150  -0.00237  -0.00086   2.82689
   D35        0.73528   0.00038   0.00138  -0.00273  -0.00134   0.73394
   D36       -1.31520   0.00021   0.00146  -0.00529  -0.00383  -1.31903
   D37        2.90739  -0.00102  -0.00212   0.02711   0.02497   2.93236
   D38        0.78333  -0.00047  -0.00195   0.02286   0.02089   0.80422
   D39       -1.23446  -0.00056  -0.00188   0.02339   0.02148  -1.21298
   D40       -1.25088  -0.00031  -0.00259   0.02805   0.02548  -1.22540
   D41        2.90824   0.00023  -0.00242   0.02380   0.02140   2.92965
   D42        0.89045   0.00015  -0.00235   0.02432   0.02200   0.91245
   D43        0.91033  -0.00016  -0.00226   0.02853   0.02626   0.93660
   D44       -1.21373   0.00039  -0.00210   0.02428   0.02218  -1.19154
   D45        3.05167   0.00030  -0.00203   0.02480   0.02278   3.07445
   D46        0.79830   0.00057   0.00195  -0.00593  -0.00398   0.79432
   D47        2.92826   0.00071   0.00182  -0.00278  -0.00096   2.92730
   D48       -1.31726   0.00056   0.00183  -0.00191  -0.00008  -1.31734
   D49       -1.28878  -0.00017   0.00223  -0.01688  -0.01465  -1.30342
   D50        0.84119  -0.00003   0.00211  -0.01374  -0.01163   0.82956
   D51        2.87885  -0.00018   0.00211  -0.01287  -0.01076   2.86810
   D52        2.81396  -0.00055   0.00214  -0.01235  -0.01021   2.80376
   D53       -1.33926  -0.00041   0.00201  -0.00920  -0.00719  -1.34644
   D54        0.69841  -0.00055   0.00202  -0.00833  -0.00631   0.69210
   D55        2.78466   0.00142  -0.00358   0.03981   0.03617   2.82083
   D56       -0.39365   0.00056  -0.00107   0.01229   0.01122  -0.38243
   D57       -1.39577   0.00110  -0.00361   0.04435   0.04070  -1.35507
   D58        1.70910   0.00025  -0.00110   0.01683   0.01576   1.72486
   D59        0.65866   0.00076  -0.00349   0.04249   0.03896   0.69761
   D60       -2.51965  -0.00010  -0.00098   0.01498   0.01401  -2.50564
   D61       -3.06046   0.00097  -0.00511   0.05796   0.05286  -3.00760
   D62        1.08985   0.00062  -0.00493   0.05656   0.05163   1.14148
   D63       -0.96325   0.00042  -0.00504   0.05428   0.04923  -0.91402
   D64       -0.95255   0.00019  -0.00507   0.05839   0.05332  -0.89923
   D65       -3.08542  -0.00016  -0.00488   0.05698   0.05209  -3.03333
   D66        1.14466  -0.00036  -0.00500   0.05470   0.04969   1.19435
   D67        1.09150   0.00065  -0.00522   0.06094   0.05573   1.14723
   D68       -1.04137   0.00029  -0.00503   0.05954   0.05450  -0.98687
   D69       -3.09447   0.00010  -0.00515   0.05726   0.05210  -3.04237
   D70       -3.10959   0.00005   0.00132  -0.00783  -0.00652  -3.11611
   D71       -0.99316   0.00013   0.00132  -0.00808  -0.00677  -0.99993
   D72        1.05667   0.00003   0.00152  -0.01014  -0.00863   1.04804
   D73        1.05975   0.00031   0.00141  -0.00940  -0.00798   1.05176
   D74       -3.10701   0.00039   0.00141  -0.00965  -0.00823  -3.11524
   D75       -1.05718   0.00029   0.00162  -0.01171  -0.01009  -1.06727
   D76       -0.99652  -0.00042   0.00129  -0.01327  -0.01198  -1.00850
   D77        1.11991  -0.00034   0.00129  -0.01352  -0.01223   1.10768
   D78       -3.11345  -0.00043   0.00149  -0.01558  -0.01409  -3.12754
   D79       -0.12040   0.00024   0.00475  -0.04850  -0.04382  -0.16422
   D80        3.00946  -0.00075   0.00279  -0.03234  -0.02961   2.97985
   D81        3.05844   0.00111   0.00221  -0.02041  -0.01821   3.04023
   D82       -0.09488   0.00012   0.00025  -0.00424  -0.00399  -0.09887
   D83        1.08525  -0.00059  -0.00327  -0.00751  -0.01082   1.07443
   D84       -1.10191  -0.00032  -0.00390  -0.01675  -0.02065  -1.12256
   D85        3.13893  -0.00131  -0.00336  -0.01550  -0.01889   3.12005
   D86       -2.04477   0.00038  -0.00133  -0.02351  -0.02483  -2.06960
   D87        2.05125   0.00064  -0.00196  -0.03274  -0.03466   2.01659
   D88        0.00892  -0.00034  -0.00142  -0.03149  -0.03290  -0.02399
   D89        0.17244  -0.00016   0.00022  -0.00390  -0.00372   0.16873
   D90       -2.89896  -0.00038   0.00110  -0.00434  -0.00324  -2.90220
   D91       -2.97969  -0.00104  -0.00154   0.01063   0.00906  -2.97063
   D92        0.23209  -0.00126  -0.00066   0.01020   0.00953   0.24162
   D93       -2.06701   0.00000   0.00120   0.00814   0.00935  -2.05765
   D94        1.10232  -0.00010   0.00098   0.00363   0.00461   1.10693
   D95        0.06533  -0.00014   0.00114   0.00509   0.00622   0.07156
   D96       -3.04853  -0.00024   0.00091   0.00058   0.00148  -3.04704
   D97        2.10270   0.00056   0.00125   0.00838   0.00963   2.11233
   D98       -1.01116   0.00046   0.00102   0.00387   0.00488  -1.00627
   D99        1.29478  -0.00111   0.00191  -0.01086  -0.00898   1.28580
   D100      -2.87618  -0.00113   0.00213  -0.01708  -0.01498  -2.89116
   D101      -0.83233  -0.00106   0.00180  -0.01246  -0.01068  -0.84301
   D102      -2.80363   0.00109   0.00346  -0.01348  -0.00999  -2.81361
   D103      -0.69140   0.00108   0.00368  -0.01970  -0.01599  -0.70740
   D104       1.35245   0.00114   0.00335  -0.01508  -0.01169   1.34075
   D105      -0.75770   0.00019   0.00246  -0.00932  -0.00687  -0.76456
   D106       1.35452   0.00018   0.00268  -0.01554  -0.01287   1.34165
   D107      -2.88481   0.00024   0.00235  -0.01092  -0.00857  -2.89338
   D108       1.38741   0.00095   0.00024  -0.00506  -0.00482   1.38258
   D109      -1.71735  -0.00105  -0.00405  -0.00139  -0.00546  -1.72281
   D110      -0.80531   0.00106  -0.00071  -0.01229  -0.01297  -0.81828
   D111       2.37311  -0.00094  -0.00500  -0.00862  -0.01360   2.35951
   D112      -2.85295   0.00165  -0.00023  -0.00811  -0.00835  -2.86130
   D113       0.32548  -0.00035  -0.00453  -0.00444  -0.00898   0.31650
   D114      -1.03802  -0.00007   0.00043  -0.00438  -0.00395  -1.04197
   D115      -3.13213  -0.00007   0.00046  -0.00476  -0.00430  -3.13644
   D116       1.06014  -0.00008   0.00044  -0.00480  -0.00436   1.05578
   D117       3.13389   0.00003   0.00046  -0.00389  -0.00343   3.13046
   D118       1.03977   0.00004   0.00049  -0.00427  -0.00378   1.03600
   D119      -1.05114   0.00003   0.00047  -0.00431  -0.00384  -1.05497
   D120       1.08423   0.00004   0.00021  -0.00032  -0.00011   1.08413
   D121      -1.00989   0.00004   0.00025  -0.00070  -0.00045  -1.01034
   D122      -3.10080   0.00003   0.00023  -0.00074  -0.00051  -3.10131
   D123      -1.01391  -0.00011   0.00011  -0.00181  -0.00170  -1.01561
   D124      -3.10931  -0.00014   0.00022  -0.00295  -0.00273  -3.11205
   D125       1.07899  -0.00015   0.00032  -0.00343  -0.00311   1.07588
   D126      -3.12015   0.00018   0.00023   0.00116   0.00138  -3.11877
   D127       1.06764   0.00015   0.00033   0.00001   0.00034   1.06798
   D128      -1.02725   0.00015   0.00043  -0.00046  -0.00003  -1.02728
   D129       1.10833   0.00010   0.00066   0.00165   0.00231   1.11063
   D130      -0.98707   0.00007   0.00077   0.00050   0.00127  -0.98580
   D131      -3.08196   0.00006   0.00087   0.00003   0.00090  -3.08106
   D132      -3.03026  -0.00384  -0.00830   0.00930   0.00101  -3.02924
   D133       0.04470  -0.00068  -0.00469   0.01417   0.00950   0.05420
   D134       0.07474  -0.00189  -0.00403   0.00564   0.00160   0.07634
   D135      -3.13349   0.00127  -0.00042   0.01051   0.01009  -3.12339
   D136       3.08579   0.00294   0.00487   0.00534   0.01022   3.09600
   D137      -0.05015   0.00189   0.00457  -0.00478  -0.00019  -0.05034
   D138      -0.01945   0.00088   0.00063   0.00881   0.00943  -0.01001
   D139       3.12780  -0.00017   0.00033  -0.00131  -0.00097   3.12683
   D140      -3.11586  -0.00009  -0.00055  -0.00323  -0.00378  -3.11964
   D141       0.02381  -0.00001  -0.00095   0.00364   0.00269   0.02650
   D142      -0.00171  -0.00001  -0.00033   0.00121   0.00089  -0.00082
   D143       3.13797   0.00007  -0.00074   0.00808   0.00735  -3.13787
   D144       3.11862   0.00010   0.00032   0.00310   0.00342   3.12204
   D145      -0.02138   0.00008   0.00030   0.00244   0.00273  -0.01864
   D146       0.00439  -0.00001   0.00010  -0.00142  -0.00132   0.00307
   D147      -3.13561  -0.00003   0.00008  -0.00209  -0.00200  -3.13761
   D148       3.05282   0.00358   0.00780  -0.01758  -0.00979   3.04303
   D149      -0.07837   0.00134   0.00436  -0.01760  -0.01324  -0.09160
   D150      -0.02182   0.00046   0.00420  -0.02268  -0.01847  -0.04029
   D151       3.13018  -0.00178   0.00076  -0.02270  -0.02191   3.10827
   D152      -0.03201   0.00065   0.00243  -0.01116  -0.00873  -0.04074
   D153      -3.14024  -0.00092   0.00087  -0.02148  -0.02063   3.12232
   D154       3.10397   0.00169   0.00272  -0.00113   0.00162   3.10558
   D155      -0.00426   0.00011   0.00116  -0.01144  -0.01028  -0.01454
   D156      -0.00144   0.00003   0.00035  -0.00060  -0.00024  -0.00168
   D157       3.13781   0.00003   0.00043   0.00051   0.00094   3.13876
   D158      -3.14112  -0.00005   0.00076  -0.00746  -0.00670   3.13537
   D159      -0.00186  -0.00005   0.00084  -0.00635  -0.00551  -0.00737
   D160      -0.00393   0.00003   0.00010   0.00101   0.00111  -0.00282
   D161       3.13907   0.00001   0.00017  -0.00102  -0.00085   3.13822
   D162       3.13607   0.00004   0.00012   0.00168   0.00180   3.13786
   D163      -0.00412   0.00002   0.00019  -0.00035  -0.00017  -0.00429
   D164      -3.10440  -0.00214  -0.00475   0.01498   0.01023  -3.09417
   D165       0.02655  -0.00159  -0.00424   0.01784   0.01359   0.04014
   D166       0.02662   0.00019  -0.00128   0.01502   0.01375   0.04037
   D167      -3.12562   0.00074  -0.00077   0.01787   0.01711  -3.10851
   D168       0.02796  -0.00114  -0.00208  -0.00086  -0.00294   0.02502
   D169      -3.10306  -0.00169  -0.00258  -0.00370  -0.00628  -3.10934
   D170       3.13617   0.00045  -0.00051   0.00953   0.00901  -3.13800
   D171       0.00515  -0.00010  -0.00102   0.00669   0.00567   0.01082
   D172       0.00193  -0.00001  -0.00015   0.00017   0.00002   0.00195
   D173      -3.14083  -0.00002  -0.00023   0.00133   0.00110  -3.13973
   D174      -3.13732  -0.00001  -0.00023  -0.00094  -0.00116  -3.13849
   D175       0.00310  -0.00002  -0.00031   0.00022  -0.00009   0.00301
   D176       0.00075  -0.00001  -0.00008  -0.00038  -0.00046   0.00029
   D177      -3.13968  -0.00001   0.00001  -0.00154  -0.00154  -3.14121
   D178       3.14093   0.00001  -0.00015   0.00165   0.00151  -3.14075
   D179       0.00051   0.00001  -0.00006   0.00049   0.00043   0.00094
   D180       3.10147  -0.00146  -0.00080   0.00465   0.00385   3.10532
   D181      -0.05870  -0.00066  -0.00027   0.00936   0.00909  -0.04962
   D182      -0.00257  -0.00029  -0.00004   0.00563   0.00558   0.00301
   D183       3.12044   0.00050   0.00049   0.01034   0.01082   3.13126
   D184       0.00246  -0.00013   0.00012  -0.00346  -0.00334  -0.00088
   D185      -3.13868   0.00048   0.00015   0.00166   0.00181  -3.13687
   D186      -3.12048  -0.00093  -0.00041  -0.00818  -0.00859  -3.12907
   D187       0.02157  -0.00032  -0.00038  -0.00306  -0.00344   0.01813
   D188      -0.00553   0.00056  -0.00020   0.00340   0.00320  -0.00233
   D189       3.11451   0.00088  -0.00027   0.01018   0.00990   3.12441
   D190       3.13561  -0.00005  -0.00023  -0.00171  -0.00194   3.13367
   D191      -0.02753   0.00027  -0.00030   0.00507   0.00476  -0.02277
   D192       0.00919  -0.00062   0.00022  -0.00557  -0.00536   0.00384
   D193      -3.12642  -0.00012   0.00030  -0.00192  -0.00161  -3.12803
   D194      -3.11121  -0.00094   0.00028  -0.01218  -0.01191  -3.12312
   D195       0.03636  -0.00044   0.00036  -0.00852  -0.00816   0.02819
   D196       0.40704  -0.00002  -0.00993   0.05525   0.04532   0.45237
   D197       2.51209  -0.00029  -0.00995   0.05492   0.04496   2.55705
   D198      -1.68462  -0.00027  -0.01000   0.05652   0.04652  -1.63810
   D199      -2.75623   0.00029  -0.00999   0.06202   0.05203  -2.70420
   D200      -0.65118   0.00003  -0.01002   0.06168   0.05167  -0.59951
   D201       1.43529   0.00004  -0.01006   0.06328   0.05323   1.48852
         Item               Value     Threshold  Converged?
 Maximum Force            0.006900     0.000450     NO 
 RMS     Force            0.001192     0.000300     NO 
 Maximum Displacement     0.543044     0.001800     NO 
 RMS     Displacement     0.127472     0.001200     NO 
 Predicted change in Energy=-1.122043D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.533187   -2.819181   -1.313332
      2          9           0       -6.357356    1.901504   -1.220584
      3          9           0       -7.278440    0.330162   -0.038896
      4          9           0       -5.914447    1.733735    0.895500
      5          8           0        4.271112    1.483036    0.303371
      6          8           0        2.285051   -1.663759   -1.598367
      7          8           0        5.101874    0.133000    1.780116
      8          8           0       -2.037945   -3.772917   -2.205491
      9          8           0       -0.466174   -2.030076   -1.787414
     10          7           0       -1.254801   -3.480847    0.122361
     11          7           0       -3.829199   -2.068692   -0.158106
     12          6           0        3.189310    1.826690   -0.585350
     13          6           0        2.914079    0.701386   -1.583412
     14          6           0        1.968368    2.115884    0.299572
     15          6           0        3.653090    3.093781   -1.321069
     16          6           0        2.883830   -0.636917   -0.929069
     17          6           0        3.492646   -0.867150    0.267122
     18          6           0        0.808943    2.769432   -0.423387
     19          6           0        3.420789   -2.132857    1.066344
     20          6           0        5.077447    3.019938   -1.829029
     21          6           0        4.297757    0.214337    0.847639
     22          6           0        4.000365   -3.331118    0.311841
     23          6           0        2.012952   -2.386764    1.527838
     24          6           0       -0.263287    3.187441    0.523386
     25          6           0        5.476352    4.305774   -2.506910
     26          6           0        5.505473   -3.273864    0.250649
     27          6           0        1.061120   -2.928917    0.663219
     28          6           0        1.633735   -2.036499    2.829998
     29          6           0       -1.547512    2.637979    0.437877
     30          6           0       -0.001280    4.160441    1.496223
     31          6           0       -0.287103   -3.040593    1.054755
     32          6           0        0.317555   -2.217431    3.250131
     33          6           0       -0.650671   -2.701120    2.375200
     34          6           0       -2.552643    3.053752    1.311145
     35          6           0       -1.005082    4.572828    2.369363
     36          6           0       -2.282730    4.020471    2.278465
     37          6           0       -2.831606   -1.682801   -0.991223
     38          6           0       -2.828834   -0.434324   -1.632854
     39          6           0       -3.889006    0.452900   -1.407627
     40          6           0       -4.912920    0.057025   -0.549457
     41          6           0       -4.844292   -1.219148    0.055483
     42          6           0       -6.085651    0.979392   -0.241181
     43          1           0        3.722983    0.688384   -2.365984
     44          1           0        1.939612    0.904401   -2.100808
     45          1           0        2.309967    2.779913    1.139495
     46          1           0        1.626014    1.150788    0.757808
     47          1           0        2.952260    3.272363   -2.178864
     48          1           0        3.567779    3.961064   -0.615539
     49          1           0        0.393552    2.060182   -1.188274
     50          1           0        1.165009    3.684218   -0.973384
     51          1           0        4.060309   -1.985372    1.990854
     52          1           0        5.768098    2.813602   -0.967710
     53          1           0        5.187132    2.167362   -2.550129
     54          1           0        3.687541   -4.274462    0.832089
     55          1           0        3.577220   -3.362725   -0.727106
     56          1           0        4.807137    4.522709   -3.374788
     57          1           0        6.526574    4.233876   -2.880481
     58          1           0        5.414655    5.163716   -1.794085
     59          1           0        1.588777   -1.317166   -2.181387
     60          1           0        5.845180   -2.330691   -0.242872
     61          1           0        5.899558   -4.142268   -0.330676
     62          1           0        5.947703   -3.304914    1.276383
     63          1           0        1.359733   -3.222055   -0.357232
     64          1           0        2.376654   -1.620557    3.528373
     65          1           0       -1.766436    1.870097   -0.319410
     66          1           0        1.004088    4.601750    1.569656
     67          1           0        0.034157   -1.955923    4.281224
     68          1           0       -1.691453   -2.808955    2.715402
     69          1           0       -3.563251    2.619440    1.237529
     70          1           0       -0.788299    5.335292    3.131950
     71          1           0       -3.074896    4.346579    2.967700
     72          1           0       -1.864577   -4.177410    0.492065
     73          1           0       -1.993719   -0.154252   -2.295535
     74          1           0       -3.916736    1.438178   -1.900579
     75          1           0       -5.649663   -1.566079    0.731854
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1000111      0.0546784      0.0428694
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2861.1890022315 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.439793276410     A.U. after   14 cycles
             Convg  =    0.9174D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.002626380   -0.001974174    0.003352029
      2        9          -0.000100711   -0.000041820   -0.000510832
      3        9          -0.000232373    0.000325219   -0.000089728
      4        9          -0.000397830    0.000458620   -0.000223407
      5        8          -0.000479021    0.001308034    0.002004566
      6        8           0.001470792    0.003263570   -0.001255187
      7        8           0.000444805   -0.001942936   -0.000740078
      8        8          -0.000030390    0.000446523    0.000237856
      9        8          -0.002153942    0.000999176   -0.001161225
     10        7          -0.000701273    0.000285661    0.000114300
     11        7           0.000363485   -0.000861101   -0.000524714
     12        6          -0.000697977    0.000075946   -0.000440788
     13        6          -0.000541642    0.000157709   -0.000614795
     14        6           0.000122974   -0.000825981   -0.000010096
     15        6           0.000642351    0.000599640    0.000516359
     16        6          -0.001276599    0.001469157    0.004458761
     17        6           0.002828242   -0.002861786   -0.001380265
     18        6          -0.000776188   -0.000462187   -0.000425333
     19        6          -0.000259648    0.003205387   -0.000702836
     20        6           0.000369056    0.000273931   -0.000077825
     21        6          -0.001986446    0.000394030   -0.001576382
     22        6          -0.000024883   -0.001927141    0.000400912
     23        6          -0.001108421   -0.001326248    0.000704833
     24        6           0.000950852    0.000155627   -0.000021288
     25        6          -0.000145994   -0.000178095   -0.000186951
     26        6          -0.000320654   -0.000174609   -0.000100275
     27        6          -0.000126536   -0.000837750   -0.001808734
     28        6          -0.000220575    0.001727398    0.000217710
     29        6          -0.000518643    0.000127735    0.000424747
     30        6          -0.000410264   -0.000129439   -0.000061702
     31        6           0.000781889   -0.001203444    0.000284731
     32        6           0.000066587   -0.000387111   -0.000390816
     33        6           0.000482073    0.000214492   -0.001468733
     34        6           0.000395449    0.000141677   -0.000315786
     35        6          -0.000077607   -0.000010866    0.000182485
     36        6           0.000256926   -0.000157051    0.000104561
     37        6           0.001325692   -0.000371864    0.000347982
     38        6          -0.000207918   -0.001312084    0.000991824
     39        6           0.000718655    0.000160302    0.000258856
     40        6           0.000169107   -0.000148900    0.000056798
     41        6          -0.001190608    0.001502271   -0.001098137
     42        6          -0.000029897    0.000576429    0.000380017
     43        1           0.000456192   -0.000140047   -0.000123858
     44        1           0.000123849   -0.000007853   -0.000335751
     45        1           0.000052188   -0.000108824   -0.000070923
     46        1           0.000094385    0.000402313    0.000155728
     47        1           0.000013474    0.000301274    0.000338043
     48        1           0.000089730   -0.000436029    0.000409814
     49        1           0.000080939   -0.000393386    0.000046345
     50        1           0.000091458    0.000583464    0.000048677
     51        1          -0.000295182    0.000202236    0.000105881
     52        1           0.000069377   -0.000029725    0.000039483
     53        1           0.000071969   -0.000253200    0.000177713
     54        1           0.000397018   -0.000671028    0.000251801
     55        1          -0.000165301    0.000014034    0.000181425
     56        1          -0.000046298    0.000112494    0.000157967
     57        1           0.000125915   -0.000073137    0.000039789
     58        1           0.000053862    0.000091204   -0.000061304
     59        1           0.000221533   -0.001872919    0.000331889
     60        1           0.000319470    0.000066334    0.000057105
     61        1           0.000039303   -0.000167256   -0.000029943
     62        1           0.000268792   -0.000012127   -0.000110647
     63        1          -0.001192408    0.000953263   -0.000708902
     64        1          -0.000253980    0.000023728   -0.000310114
     65        1           0.000422431    0.000152519   -0.000428797
     66        1          -0.000131995    0.000020702   -0.000070549
     67        1           0.000177717    0.000054848   -0.000002245
     68        1           0.000082965    0.000252714   -0.000002422
     69        1          -0.000770908    0.000248849    0.000013510
     70        1          -0.000048208   -0.000099299    0.000041018
     71        1           0.000097271   -0.000152080    0.000075121
     72        1           0.000139101   -0.000022021    0.000228648
     73        1          -0.000157332   -0.000086224   -0.000314473
     74        1          -0.000109156   -0.000031945    0.000073267
     75        1          -0.000317441    0.000343176   -0.000056716
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004458761 RMS     0.000853404

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003667917 RMS     0.000611462
 Search for a local minimum.
 Step number  27 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   26   27
 DE= -1.17D-03 DEPred=-1.12D-03 R= 1.04D+00
 SS=  1.41D+00  RLast= 3.78D-01 DXNew= 2.3517D+00 1.1327D+00
 Trust test= 1.04D+00 RLast= 3.78D-01 DXMaxT set to 1.40D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00133   0.00213   0.00250   0.00339   0.00400
     Eigenvalues ---    0.00407   0.00456   0.00471   0.00498   0.00542
     Eigenvalues ---    0.00565   0.00823   0.01093   0.01131   0.01172
     Eigenvalues ---    0.01346   0.01428   0.01480   0.01571   0.01617
     Eigenvalues ---    0.01705   0.01723   0.01784   0.01868   0.02013
     Eigenvalues ---    0.02043   0.02144   0.02155   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02159
     Eigenvalues ---    0.02165   0.02176   0.02185   0.02217   0.02237
     Eigenvalues ---    0.02256   0.02290   0.02314   0.02351   0.02618
     Eigenvalues ---    0.03402   0.03547   0.03656   0.03742   0.03794
     Eigenvalues ---    0.03973   0.04471   0.04546   0.04858   0.04891
     Eigenvalues ---    0.04911   0.04961   0.05117   0.05370   0.05471
     Eigenvalues ---    0.05557   0.05626   0.05651   0.05678   0.05715
     Eigenvalues ---    0.05723   0.06160   0.07120   0.08084   0.08120
     Eigenvalues ---    0.08348   0.08509   0.08618   0.09068   0.09367
     Eigenvalues ---    0.09446   0.09700   0.10088   0.10271   0.10533
     Eigenvalues ---    0.11901   0.12028   0.12168   0.12313   0.12429
     Eigenvalues ---    0.12979   0.13518   0.15481   0.15782   0.15873
     Eigenvalues ---    0.15959   0.15979   0.15995   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16004   0.16007   0.16034   0.16053
     Eigenvalues ---    0.16112   0.16204   0.16348   0.18067   0.18501
     Eigenvalues ---    0.20339   0.20809   0.21366   0.21897   0.21994
     Eigenvalues ---    0.22000   0.22033   0.22123   0.22158   0.22394
     Eigenvalues ---    0.22669   0.23138   0.23347   0.23448   0.23535
     Eigenvalues ---    0.23562   0.23941   0.24245   0.24562   0.24708
     Eigenvalues ---    0.24862   0.24990   0.25004   0.25091   0.25419
     Eigenvalues ---    0.25631   0.26250   0.26541   0.28134   0.28786
     Eigenvalues ---    0.29414   0.29688   0.29963   0.30078   0.30187
     Eigenvalues ---    0.30483   0.30915   0.31564   0.31918   0.32150
     Eigenvalues ---    0.32671   0.33047   0.33710   0.33855   0.33895
     Eigenvalues ---    0.33963   0.33996   0.34043   0.34121   0.34134
     Eigenvalues ---    0.34165   0.34240   0.34259   0.34267   0.34271
     Eigenvalues ---    0.34284   0.34309   0.34350   0.34452   0.34559
     Eigenvalues ---    0.34847   0.34947   0.35153   0.35177   0.35190
     Eigenvalues ---    0.35230   0.35258   0.35272   0.35276   0.35317
     Eigenvalues ---    0.35493   0.35626   0.35851   0.36345   0.37383
     Eigenvalues ---    0.38091   0.40937   0.42201   0.42375   0.42632
     Eigenvalues ---    0.43554   0.44007   0.44577   0.45645   0.45963
     Eigenvalues ---    0.46237   0.46464   0.46476   0.46522   0.46637
     Eigenvalues ---    0.47238   0.47460   0.48029   0.49210   0.50169
     Eigenvalues ---    0.50802   0.51483   0.51659   0.51997   0.52893
     Eigenvalues ---    0.53885   0.56665   0.64523   0.69694   0.73574
     Eigenvalues ---    0.82096   0.95832   0.96428   1.104321000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 RFO step:  Lambda=-1.11300449D-03 EMin= 1.32793879D-03
 Quartic linear search produced a step of  0.07544.
 Iteration  1 RMS(Cart)=  0.07730370 RMS(Int)=  0.00082332
 Iteration  2 RMS(Cart)=  0.00265464 RMS(Int)=  0.00002831
 Iteration  3 RMS(Cart)=  0.00000178 RMS(Int)=  0.00002830
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002830
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64585   0.00003   0.00008   0.00297   0.00305   2.64890
    R2        2.66308   0.00239   0.00021   0.00429   0.00450   2.66758
    R3        3.03330  -0.00160  -0.00019  -0.00461  -0.00481   3.02849
    R4        3.31700  -0.00062  -0.00023  -0.00464  -0.00488   3.31212
    R5        2.59336   0.00043  -0.00001   0.00066   0.00065   2.59401
    R6        2.59462  -0.00027  -0.00004  -0.00083  -0.00086   2.59375
    R7        2.59821  -0.00022   0.00002  -0.00034  -0.00032   2.59789
    R8        2.72424   0.00043  -0.00043  -0.00049  -0.00095   2.72329
    R9        2.60928  -0.00213  -0.00004  -0.00406  -0.00409   2.60519
   R10        2.57787   0.00234  -0.00024   0.00490   0.00466   2.58253
   R11        1.83686   0.00109   0.00021   0.00351   0.00372   1.84058
   R12        2.33190  -0.00150   0.00002  -0.00059  -0.00058   2.33133
   R13        2.67222  -0.00157   0.00018  -0.00206  -0.00188   2.67034
   R14        1.88377   0.00021  -0.00003   0.00106   0.00103   1.88480
   R15        2.56209  -0.00161   0.00006  -0.00167  -0.00161   2.56047
   R16        2.53376  -0.00234   0.00011  -0.00268  -0.00257   2.53118
   R17        2.88961   0.00070  -0.00026   0.00026  -0.00002   2.88958
   R18        2.90146   0.00006  -0.00046  -0.00110  -0.00156   2.89990
   R19        2.90422  -0.00178  -0.00063  -0.00593  -0.00656   2.89765
   R20        2.81571   0.00052  -0.00035   0.00032  -0.00004   2.81567
   R21        2.12702  -0.00024  -0.00019  -0.00140  -0.00159   2.12543
   R22        2.11995   0.00025  -0.00011   0.00033   0.00022   2.12016
   R23        2.86221   0.00000  -0.00042  -0.00132  -0.00174   2.86047
   R24        2.12382  -0.00004  -0.00033  -0.00193  -0.00226   2.12155
   R25        2.12003   0.00035  -0.00012   0.00024   0.00013   2.12016
   R26        2.86109  -0.00044  -0.00018  -0.00114  -0.00132   2.85978
   R27        2.12026  -0.00039  -0.00020  -0.00211  -0.00232   2.11794
   R28        2.11888   0.00052  -0.00022   0.00018  -0.00004   2.11884
   R29        2.57346  -0.00367  -0.00013  -0.00658  -0.00669   2.56676
   R30        2.83203  -0.00145   0.00013  -0.00187  -0.00174   2.83028
   R31        2.77398   0.00094  -0.00038   0.00205   0.00171   2.77569
   R32        2.81613  -0.00016  -0.00007  -0.00055  -0.00062   2.81551
   R33        2.12175  -0.00012  -0.00015  -0.00128  -0.00143   2.12031
   R34        2.12635  -0.00037  -0.00009  -0.00120  -0.00130   2.12505
   R35        2.89135  -0.00279   0.00004  -0.00718  -0.00713   2.88421
   R36        2.84054  -0.00171   0.00033  -0.00121  -0.00088   2.83966
   R37        2.14253   0.00028  -0.00029  -0.00045  -0.00074   2.14179
   R38        2.84843   0.00006   0.00001   0.00022   0.00023   2.84865
   R39        2.12243  -0.00001  -0.00010  -0.00058  -0.00068   2.12175
   R40        2.12029  -0.00026  -0.00011  -0.00121  -0.00132   2.11897
   R41        2.84865  -0.00041  -0.00002  -0.00031  -0.00033   2.84832
   R42        2.11988   0.00005  -0.00028  -0.00100  -0.00128   2.11860
   R43        2.12076  -0.00023  -0.00025  -0.00236  -0.00261   2.11814
   R44        2.63715   0.00057   0.00003   0.00113   0.00116   2.63831
   R45        2.64704  -0.00111   0.00021  -0.00018   0.00002   2.64707
   R46        2.64457  -0.00049   0.00000  -0.00135  -0.00135   2.64322
   R47        2.64682   0.00041   0.00000   0.00078   0.00078   2.64761
   R48        2.11119  -0.00019  -0.00008  -0.00099  -0.00107   2.11012
   R49        2.11083  -0.00015  -0.00009  -0.00092  -0.00101   2.10982
   R50        2.11108  -0.00012  -0.00008  -0.00079  -0.00087   2.11020
   R51        2.11154  -0.00029  -0.00009  -0.00128  -0.00137   2.11017
   R52        2.11055  -0.00013  -0.00007  -0.00074  -0.00081   2.10974
   R53        2.11165  -0.00020  -0.00009  -0.00093  -0.00101   2.11063
   R54        2.66141   0.00119  -0.00031   0.00067   0.00037   2.66178
   R55        2.08421   0.00113  -0.00016   0.00202   0.00186   2.08606
   R56        2.63315   0.00040  -0.00002  -0.00064  -0.00067   2.63248
   R57        2.08099   0.00001   0.00005   0.00031   0.00037   2.08135
   R58        2.63598  -0.00032   0.00001  -0.00104  -0.00102   2.63496
   R59        2.07960   0.00059   0.00004   0.00195   0.00198   2.08159
   R60        2.63212   0.00034  -0.00002   0.00035   0.00032   2.63244
   R61        2.07948   0.00013  -0.00003   0.00010   0.00007   2.07955
   R62        2.66646  -0.00144  -0.00029  -0.00296  -0.00324   2.66321
   R63        2.62999   0.00022   0.00010   0.00089   0.00099   2.63098
   R64        2.08029  -0.00001  -0.00004  -0.00029  -0.00033   2.07996
   R65        2.07921  -0.00005  -0.00012  -0.00052  -0.00064   2.07857
   R66        2.63419   0.00022   0.00003   0.00029   0.00032   2.63451
   R67        2.08331  -0.00080   0.00017  -0.00068  -0.00051   2.08281
   R68        2.63598   0.00032   0.00000   0.00036   0.00037   2.63635
   R69        2.07860   0.00011  -0.00004  -0.00006  -0.00010   2.07850
   R70        2.07777   0.00019  -0.00005   0.00015   0.00011   2.07788
   R71        2.65262   0.00044  -0.00010   0.00056   0.00045   2.65308
   R72        2.64687  -0.00120  -0.00003  -0.00209  -0.00212   2.64475
   R73        2.08299   0.00029  -0.00012   0.00028   0.00017   2.08316
   R74        2.63315  -0.00143   0.00001  -0.00202  -0.00201   2.63114
   R75        2.08260   0.00004  -0.00003  -0.00013  -0.00016   2.08244
   R76        2.67200  -0.00051  -0.00009  -0.00198  -0.00207   2.66993
   R77        2.87902  -0.00154   0.00010  -0.00396  -0.00386   2.87516
   R78        2.09279  -0.00034  -0.00007  -0.00118  -0.00125   2.09154
    A1        2.02643  -0.00017  -0.00084  -0.00983  -0.01073   2.01570
    A2        1.93014  -0.00048   0.00077  -0.00146  -0.00074   1.92940
    A3        1.86633  -0.00008   0.00103   0.00917   0.01019   1.87652
    A4        1.98275  -0.00075   0.00017  -0.00423  -0.00409   1.97865
    A5        1.83310   0.00069  -0.00040   0.00609   0.00569   1.83879
    A6        1.80393   0.00109  -0.00073   0.00365   0.00291   1.80684
    A7        2.06748  -0.00074  -0.00012   0.00053   0.00034   2.06782
    A8        1.91803  -0.00223  -0.00020  -0.01802  -0.01823   1.89980
    A9        2.18965  -0.00042  -0.00002   0.00534   0.00516   2.19481
   A10        2.11025   0.00035   0.00043  -0.00013   0.00014   2.11039
   A11        1.97319   0.00006  -0.00013  -0.00118  -0.00147   1.97172
   A12        2.06531  -0.00059   0.00003  -0.00183  -0.00181   2.06350
   A13        1.94123   0.00006   0.00057   0.00995   0.01048   1.95171
   A14        1.86118   0.00051  -0.00054   0.00096   0.00046   1.86164
   A15        1.83921  -0.00026   0.00006   0.00078   0.00083   1.84004
   A16        1.95160  -0.00024  -0.00051  -0.00758  -0.00809   1.94351
   A17        1.92687   0.00045   0.00018   0.00138   0.00152   1.92839
   A18        1.93970  -0.00053   0.00027  -0.00486  -0.00462   1.93508
   A19        1.95844  -0.00025  -0.00021   0.00132   0.00101   1.95945
   A20        1.91023   0.00038   0.00043   0.00628   0.00675   1.91697
   A21        1.90097   0.00008  -0.00002  -0.00104  -0.00105   1.89992
   A22        1.88551  -0.00004  -0.00010  -0.00228  -0.00237   1.88313
   A23        1.92565   0.00007  -0.00005  -0.00046  -0.00047   1.92517
   A24        1.88146  -0.00024  -0.00004  -0.00396  -0.00401   1.87745
   A25        1.99861  -0.00094   0.00009  -0.00580  -0.00571   1.99291
   A26        1.87582   0.00039  -0.00020   0.00086   0.00067   1.87649
   A27        1.89236   0.00008  -0.00010  -0.00022  -0.00032   1.89204
   A28        1.91182   0.00012   0.00031   0.00107   0.00137   1.91319
   A29        1.90981   0.00051  -0.00019   0.00295   0.00275   1.91257
   A30        1.87106  -0.00012   0.00009   0.00152   0.00161   1.87266
   A31        1.98701  -0.00033  -0.00034  -0.00199  -0.00233   1.98468
   A32        1.88465  -0.00006   0.00010  -0.00168  -0.00158   1.88307
   A33        1.88971  -0.00005  -0.00017  -0.00157  -0.00173   1.88798
   A34        1.91654   0.00012   0.00030   0.00143   0.00172   1.91826
   A35        1.89696   0.00035   0.00004   0.00354   0.00358   1.90054
   A36        1.88644  -0.00003   0.00009   0.00030   0.00038   1.88682
   A37        2.05957  -0.00032  -0.00041  -0.00785  -0.00825   2.05132
   A38        2.09432   0.00062   0.00027   0.00751   0.00777   2.10210
   A39        2.12765  -0.00030   0.00006  -0.00016  -0.00017   2.12748
   A40        2.20159  -0.00308  -0.00009  -0.00598  -0.00608   2.19551
   A41        2.05784   0.00071   0.00033   0.00456   0.00489   2.06273
   A42        2.02375   0.00237  -0.00024   0.00144   0.00119   2.02494
   A43        1.94825  -0.00003  -0.00036  -0.00210  -0.00246   1.94579
   A44        1.91326   0.00024  -0.00020  -0.00002  -0.00023   1.91303
   A45        1.91971  -0.00022   0.00025  -0.00026  -0.00001   1.91970
   A46        1.92176  -0.00035   0.00037  -0.00147  -0.00110   1.92066
   A47        1.88618   0.00042  -0.00017   0.00479   0.00463   1.89081
   A48        1.87302  -0.00007   0.00012  -0.00084  -0.00072   1.87230
   A49        1.96090   0.00057   0.00050   0.00521   0.00561   1.96651
   A50        1.92976  -0.00136  -0.00077  -0.01598  -0.01675   1.91301
   A51        1.87334   0.00064   0.00002   0.00642   0.00646   1.87980
   A52        1.95400  -0.00046   0.00073  -0.00450  -0.00380   1.95020
   A53        1.86535  -0.00002  -0.00074   0.00121   0.00045   1.86580
   A54        1.87540   0.00075   0.00023   0.00915   0.00942   1.88483
   A55        1.93719   0.00005  -0.00002   0.00011   0.00009   1.93728
   A56        1.90729  -0.00005  -0.00003   0.00038   0.00035   1.90764
   A57        1.92267  -0.00014   0.00023   0.00033   0.00057   1.92323
   A58        1.91651   0.00004   0.00001   0.00026   0.00027   1.91678
   A59        1.91061   0.00005   0.00001  -0.00040  -0.00039   1.91022
   A60        1.86832   0.00004  -0.00021  -0.00070  -0.00092   1.86740
   A61        1.95088  -0.00157   0.00061  -0.00093  -0.00045   1.95043
   A62        2.10653   0.00048  -0.00026   0.00231   0.00192   2.10845
   A63        2.22393   0.00114  -0.00035   0.00031  -0.00017   2.22376
   A64        1.94818   0.00032  -0.00032   0.00006  -0.00026   1.94792
   A65        1.90102  -0.00066   0.00012  -0.00501  -0.00489   1.89613
   A66        1.91320  -0.00001   0.00037   0.00388   0.00425   1.91745
   A67        1.90625   0.00046  -0.00026   0.00310   0.00284   1.90908
   A68        1.91767  -0.00020   0.00007  -0.00078  -0.00072   1.91695
   A69        1.87602   0.00007   0.00004  -0.00135  -0.00131   1.87471
   A70        2.11089  -0.00187   0.00042  -0.00432  -0.00393   2.10697
   A71        2.09062   0.00090  -0.00029  -0.00031  -0.00063   2.08999
   A72        2.08111   0.00097  -0.00014   0.00503   0.00489   2.08600
   A73        2.10751  -0.00039   0.00027   0.00102   0.00128   2.10879
   A74        2.09617   0.00013  -0.00020  -0.00159  -0.00180   2.09437
   A75        2.07928   0.00026  -0.00006   0.00065   0.00059   2.07987
   A76        1.93530  -0.00006   0.00009   0.00003   0.00012   1.93541
   A77        1.92231  -0.00001   0.00007   0.00036   0.00042   1.92274
   A78        1.93217   0.00000   0.00007   0.00044   0.00051   1.93268
   A79        1.89220   0.00002  -0.00006  -0.00027  -0.00033   1.89187
   A80        1.88965   0.00003  -0.00011  -0.00039  -0.00050   1.88915
   A81        1.89100   0.00002  -0.00007  -0.00020  -0.00027   1.89074
   A82        1.93215  -0.00016   0.00015   0.00044   0.00059   1.93274
   A83        1.92187  -0.00007   0.00004  -0.00024  -0.00019   1.92167
   A84        1.93566  -0.00019   0.00010  -0.00009   0.00001   1.93567
   A85        1.89563   0.00007  -0.00004  -0.00064  -0.00067   1.89496
   A86        1.88448   0.00023  -0.00022   0.00048   0.00026   1.88475
   A87        1.89287   0.00012  -0.00005   0.00004  -0.00001   1.89286
   A88        2.10772  -0.00094   0.00006  -0.00371  -0.00373   2.10399
   A89        2.08499  -0.00081   0.00015  -0.00560  -0.00557   2.07941
   A90        2.08902   0.00177  -0.00018   0.01066   0.01036   2.09938
   A91        2.09849  -0.00061   0.00000  -0.00281  -0.00281   2.09568
   A92        2.09597  -0.00007  -0.00017  -0.00260  -0.00278   2.09319
   A93        2.08872   0.00068   0.00017   0.00544   0.00560   2.09432
   A94        2.10130  -0.00010   0.00003  -0.00066  -0.00063   2.10067
   A95        2.09274   0.00019   0.00003   0.00129   0.00131   2.09405
   A96        2.08914  -0.00009  -0.00006  -0.00063  -0.00069   2.08844
   A97        2.10165  -0.00017   0.00007  -0.00013  -0.00005   2.10159
   A98        2.08961   0.00003  -0.00006  -0.00074  -0.00080   2.08881
   A99        2.09193   0.00014  -0.00001   0.00086   0.00085   2.09278
   A100       2.09034   0.00133   0.00013   0.00740   0.00747   2.09782
   A101       2.11252  -0.00150  -0.00021  -0.00831  -0.00858   2.10394
   A102       2.08030   0.00017   0.00008   0.00102   0.00108   2.08138
   A103       2.10914   0.00019  -0.00008  -0.00040  -0.00052   2.10862
   A104       2.08833   0.00007   0.00019   0.00242   0.00256   2.09089
   A105       2.08552  -0.00025  -0.00009  -0.00171  -0.00185   2.08367
   A106       2.08594   0.00025   0.00003   0.00240   0.00240   2.08835
   A107       2.10540  -0.00022   0.00003  -0.00011  -0.00013   2.10527
   A108       2.09182  -0.00003  -0.00006  -0.00219  -0.00230   2.08952
   A109       2.09627   0.00030  -0.00001   0.00108   0.00107   2.09734
   A110       2.09592  -0.00026   0.00016  -0.00015   0.00000   2.09593
   A111       2.09099  -0.00004  -0.00015  -0.00093  -0.00107   2.08992
   A112       2.09672  -0.00014  -0.00003  -0.00055  -0.00058   2.09614
   A113       2.09186   0.00009   0.00001   0.00035   0.00036   2.09222
   A114       2.09461   0.00005   0.00002   0.00019   0.00021   2.09482
   A115       2.09116  -0.00015   0.00000  -0.00040  -0.00040   2.09076
   A116       2.09577   0.00005  -0.00002  -0.00019  -0.00021   2.09556
   A117       2.09626   0.00010   0.00002   0.00059   0.00061   2.09687
   A118       2.06324  -0.00105   0.00020  -0.00289  -0.00269   2.06055
   A119       2.08343   0.00061  -0.00013   0.00191   0.00178   2.08520
   A120       2.13587   0.00044  -0.00008   0.00091   0.00084   2.13671
   A121       2.08104  -0.00021   0.00002  -0.00036  -0.00035   2.08069
   A122       2.09704   0.00029  -0.00004   0.00065   0.00059   2.09763
   A123       2.10503  -0.00008   0.00002  -0.00018  -0.00018   2.10486
   A124       2.06607  -0.00053   0.00010  -0.00062  -0.00052   2.06555
   A125       2.10997   0.00025  -0.00007   0.00008   0.00001   2.10997
   A126       2.10714   0.00028  -0.00003   0.00057   0.00053   2.10767
   A127       2.07630   0.00028  -0.00010   0.00031   0.00021   2.07651
   A128       2.11561  -0.00075  -0.00011  -0.00319  -0.00330   2.11230
   A129       2.09118   0.00046   0.00022   0.00289   0.00311   2.09429
   A130       2.14178   0.00060   0.00002   0.00161   0.00163   2.14340
   A131       2.03685  -0.00062   0.00009  -0.00192  -0.00183   2.03502
   A132       2.10452   0.00002  -0.00012   0.00034   0.00022   2.10474
   A133       1.82437   0.00031   0.00003   0.00135   0.00138   1.82575
   A134       1.81936   0.00046  -0.00010   0.00040   0.00029   1.81966
   A135       1.99851  -0.00025  -0.00018  -0.00217  -0.00235   1.99615
   A136       1.81914   0.00067  -0.00010   0.00244   0.00234   1.82148
   A137       1.99572  -0.00023   0.00009  -0.00017  -0.00008   1.99565
   A138       1.98624  -0.00077   0.00024  -0.00127  -0.00104   1.98520
    D1        2.65759  -0.00046  -0.00240  -0.01706  -0.01945   2.63813
    D2       -0.64706  -0.00048  -0.00036   0.01514   0.01481  -0.63225
    D3        0.34296   0.00092  -0.00208   0.00215   0.00005   0.34301
    D4       -2.96169   0.00089  -0.00004   0.03436   0.03431  -2.92738
    D5       -1.63347  -0.00020  -0.00126  -0.00525  -0.00651  -1.63998
    D6        1.34507  -0.00022   0.00078   0.02696   0.02775   1.37282
    D7        1.32479  -0.00038  -0.00187  -0.07216  -0.07401   1.25078
    D8       -1.77915  -0.00043  -0.00174  -0.07000  -0.07173  -1.85089
    D9       -2.79562  -0.00024  -0.00252  -0.07550  -0.07802  -2.87364
   D10        0.38362  -0.00030  -0.00239  -0.07335  -0.07574   0.30788
   D11       -0.71290  -0.00030  -0.00283  -0.07604  -0.07888  -0.79178
   D12        2.46634  -0.00036  -0.00270  -0.07389  -0.07660   2.38975
   D13       -0.77072   0.00032   0.00002   0.02301   0.02303  -0.74769
   D14        1.36126   0.00040  -0.00061   0.02027   0.01966   1.38092
   D15       -2.85898  -0.00010  -0.00054   0.01554   0.01499  -2.84399
   D16       -2.90551   0.00055   0.00021   0.01932   0.01951  -2.88600
   D17        0.29650  -0.00031   0.00028  -0.00832  -0.00806   0.28844
   D18       -0.49918  -0.00085  -0.01083  -0.06464  -0.07548  -0.57466
   D19        2.70285  -0.00089  -0.00898  -0.05556  -0.06454   2.63831
   D20       -0.96376   0.00010  -0.00594   0.04006   0.03412  -0.92964
   D21        2.17074   0.00033  -0.00567   0.05654   0.05086   2.22160
   D22        2.32979   0.00009  -0.00789   0.01002   0.00213   2.33192
   D23       -0.81890   0.00032  -0.00763   0.02650   0.01888  -0.80002
   D24       -3.10439  -0.00009  -0.00043   0.00015  -0.00028  -3.10467
   D25       -0.00165  -0.00003  -0.00056  -0.00205  -0.00261  -0.00426
   D26       -0.00181   0.00006   0.00055   0.00692   0.00747   0.00566
   D27        3.13041   0.00016   0.00028   0.00945   0.00973   3.14014
   D28        0.79158   0.00016  -0.00059  -0.01728  -0.01791   0.77367
   D29       -1.30137   0.00012  -0.00062  -0.01950  -0.02015  -1.32153
   D30        2.92884   0.00014  -0.00081  -0.01771  -0.01857   2.91027
   D31       -1.28711  -0.00037   0.00005  -0.02015  -0.02011  -1.30721
   D32        2.90312  -0.00041   0.00001  -0.02237  -0.02235   2.88078
   D33        0.85016  -0.00038  -0.00018  -0.02059  -0.02076   0.82939
   D34        2.82689   0.00016  -0.00006  -0.00939  -0.00945   2.81744
   D35        0.73394   0.00012  -0.00010  -0.01161  -0.01170   0.72224
   D36       -1.31903   0.00015  -0.00029  -0.00982  -0.01011  -1.32914
   D37        2.93236  -0.00027   0.00188  -0.00316  -0.00126   2.93110
   D38        0.80422  -0.00009   0.00158  -0.00136   0.00023   0.80445
   D39       -1.21298  -0.00019   0.00162  -0.00347  -0.00184  -1.21481
   D40       -1.22540   0.00000   0.00192   0.00519   0.00709  -1.21831
   D41        2.92965   0.00018   0.00161   0.00699   0.00858   2.93823
   D42        0.91245   0.00008   0.00166   0.00488   0.00651   0.91896
   D43        0.93660   0.00002   0.00198  -0.00217  -0.00018   0.93642
   D44       -1.19154   0.00020   0.00167  -0.00038   0.00131  -1.19023
   D45        3.07445   0.00010   0.00172  -0.00249  -0.00076   3.07369
   D46        0.79432   0.00010  -0.00030   0.01158   0.01126   0.80558
   D47        2.92730  -0.00001  -0.00007   0.01086   0.01077   2.93808
   D48       -1.31734  -0.00010  -0.00001   0.00949   0.00947  -1.30788
   D49       -1.30342  -0.00006  -0.00111  -0.00149  -0.00258  -1.30601
   D50        0.82956  -0.00017  -0.00088  -0.00221  -0.00307   0.82649
   D51        2.86810  -0.00026  -0.00081  -0.00358  -0.00438   2.86372
   D52        2.80376   0.00030  -0.00077   0.01079   0.01003   2.81378
   D53       -1.34644   0.00019  -0.00054   0.01007   0.00954  -1.33691
   D54        0.69210   0.00010  -0.00048   0.00870   0.00823   0.70032
   D55        2.82083  -0.00020   0.00273   0.00755   0.01024   2.83107
   D56       -0.38243  -0.00013   0.00085  -0.00144  -0.00058  -0.38302
   D57       -1.35507   0.00010   0.00307   0.01467   0.01770  -1.33738
   D58        1.72486   0.00017   0.00119   0.00568   0.00687   1.73173
   D59        0.69761  -0.00018   0.00294   0.00830   0.01122   0.70883
   D60       -2.50564  -0.00011   0.00106  -0.00069   0.00039  -2.50525
   D61       -3.00760  -0.00026   0.00399   0.00059   0.00458  -3.00303
   D62        1.14148   0.00003   0.00389   0.00388   0.00778   1.14926
   D63       -0.91402   0.00011   0.00371   0.00508   0.00879  -0.90523
   D64       -0.89923  -0.00030   0.00402  -0.00147   0.00255  -0.89667
   D65       -3.03333  -0.00001   0.00393   0.00182   0.00575  -3.02758
   D66        1.19435   0.00006   0.00375   0.00302   0.00676   1.20112
   D67        1.14723  -0.00009   0.00420   0.00270   0.00691   1.15414
   D68       -0.98687   0.00021   0.00411   0.00599   0.01010  -0.97677
   D69       -3.04237   0.00028   0.00393   0.00718   0.01112  -3.03126
   D70       -3.11611  -0.00009  -0.00049  -0.00036  -0.00085  -3.11696
   D71       -0.99993  -0.00004  -0.00051   0.00029  -0.00022  -1.00015
   D72        1.04804  -0.00010  -0.00065  -0.00015  -0.00080   1.04724
   D73        1.05176   0.00012  -0.00060   0.00213   0.00154   1.05330
   D74       -3.11524   0.00018  -0.00062   0.00278   0.00216  -3.11308
   D75       -1.06727   0.00012  -0.00076   0.00234   0.00158  -1.06569
   D76       -1.00850  -0.00012  -0.00090  -0.00113  -0.00204  -1.01054
   D77        1.10768  -0.00006  -0.00092  -0.00048  -0.00141   1.10627
   D78       -3.12754  -0.00013  -0.00106  -0.00092  -0.00199  -3.12952
   D79       -0.16422   0.00026  -0.00331   0.01633   0.01296  -0.15126
   D80        2.97985   0.00007  -0.00223   0.00884   0.00655   2.98641
   D81        3.04023   0.00022  -0.00137   0.02603   0.02466   3.06489
   D82       -0.09887   0.00003  -0.00030   0.01855   0.01825  -0.08062
   D83        1.07443  -0.00093  -0.00082  -0.06103  -0.06186   1.01258
   D84       -1.12256   0.00029  -0.00156  -0.04660  -0.04816  -1.17071
   D85        3.12005  -0.00024  -0.00142  -0.05263  -0.05404   3.06601
   D86       -2.06960  -0.00075  -0.00187  -0.05367  -0.05556  -2.12517
   D87        2.01659   0.00048  -0.00261  -0.03924  -0.04186   1.97473
   D88       -0.02399  -0.00006  -0.00248  -0.04527  -0.04774  -0.07173
   D89        0.16873   0.00030  -0.00028  -0.01407  -0.01436   0.15436
   D90       -2.90220  -0.00060  -0.00024  -0.04637  -0.04661  -2.94881
   D91       -2.97063   0.00013   0.00068  -0.02078  -0.02014  -2.99077
   D92        0.24162  -0.00077   0.00072  -0.05308  -0.05239   0.18924
   D93       -2.05765   0.00013   0.00071   0.04982   0.05052  -2.00713
   D94        1.10693   0.00014   0.00035   0.04584   0.04619   1.15312
   D95        0.07156   0.00017   0.00047   0.04734   0.04781   0.11937
   D96       -3.04704   0.00018   0.00011   0.04336   0.04347  -3.00357
   D97        2.11233   0.00014   0.00073   0.04829   0.04901   2.16134
   D98       -1.00627   0.00015   0.00037   0.04431   0.04467  -0.96160
   D99        1.28580   0.00086  -0.00068   0.01610   0.01544   1.30124
   D100      -2.89116   0.00121  -0.00113   0.01669   0.01557  -2.87559
   D101      -0.84301   0.00091  -0.00081   0.01437   0.01358  -0.82944
   D102      -2.81361  -0.00086  -0.00075  -0.00469  -0.00545  -2.81907
   D103      -0.70740  -0.00052  -0.00121  -0.00410  -0.00532  -0.71271
   D104       1.34075  -0.00082  -0.00088  -0.00642  -0.00731   1.33344
   D105      -0.76456  -0.00022  -0.00052   0.00465   0.00413  -0.76044
   D106       1.34165   0.00013  -0.00097   0.00524   0.00427   1.34592
   D107      -2.89338  -0.00017  -0.00065   0.00292   0.00227  -2.89111
   D108       1.38258  -0.00070  -0.00036  -0.00861  -0.00894   1.37364
   D109      -1.72281  -0.00086  -0.00041  -0.02190  -0.02224  -1.74506
   D110      -0.81828  -0.00006  -0.00098   0.00029  -0.00075  -0.81903
   D111       2.35951  -0.00022  -0.00103  -0.01301  -0.01405   2.34546
   D112      -2.86130  -0.00024  -0.00063  -0.00428  -0.00494  -2.86623
   D113       0.31650  -0.00040  -0.00068  -0.01757  -0.01824   0.29825
   D114      -1.04197   0.00003  -0.00030   0.00065   0.00035  -1.04162
   D115      -3.13644   0.00005  -0.00032   0.00073   0.00040  -3.13603
   D116       1.05578   0.00003  -0.00033   0.00047   0.00014   1.05592
   D117       3.13046   0.00003  -0.00026  -0.00007  -0.00033   3.13014
   D118       1.03600   0.00004  -0.00029   0.00001  -0.00027   1.03572
   D119      -1.05497   0.00003  -0.00029  -0.00025  -0.00054  -1.05551
   D120       1.08413  -0.00008  -0.00001   0.00086   0.00086   1.08498
   D121      -1.01034  -0.00006  -0.00003   0.00095   0.00091  -1.00943
   D122      -3.10131  -0.00007  -0.00004   0.00068   0.00065  -3.10066
   D123      -1.01561  -0.00013  -0.00013   0.00800   0.00787  -1.00774
   D124      -3.11205  -0.00008  -0.00021   0.00866   0.00846  -3.10359
   D125       1.07588  -0.00007  -0.00023   0.00883   0.00859   1.08447
   D126      -3.11877   0.00018   0.00010   0.01216   0.01226  -3.10651
   D127       1.06798   0.00023   0.00003   0.01282   0.01285   1.08083
   D128      -1.02728   0.00024   0.00000   0.01298   0.01298  -1.01430
   D129       1.11063  -0.00007   0.00017   0.01242   0.01260   1.12323
   D130      -0.98580  -0.00002   0.00010   0.01309   0.01318  -0.97262
   D131      -3.08106  -0.00001   0.00007   0.01325   0.01332  -3.06775
   D132      -3.02924  -0.00036   0.00008  -0.02465  -0.02454  -3.05379
   D133       0.05420   0.00011   0.00072   0.00259   0.00322   0.05742
   D134       0.07634  -0.00020   0.00012  -0.01154  -0.01138   0.06496
   D135      -3.12339   0.00026   0.00076   0.01570   0.01638  -3.10701
   D136       3.09600  -0.00002   0.00077   0.00797   0.00874   3.10474
   D137      -0.05034   0.00016  -0.00001   0.01559   0.01557  -0.03478
   D138      -0.01001  -0.00011   0.00071  -0.00490  -0.00422  -0.01423
   D139       3.12683   0.00006  -0.00007   0.00271   0.00260   3.12943
   D140      -3.11964  -0.00001  -0.00029  -0.00384  -0.00413  -3.12377
   D141       0.02650  -0.00005   0.00020  -0.00255  -0.00235   0.02415
   D142      -0.00082  -0.00002   0.00007   0.00008   0.00014  -0.00068
   D143      -3.13787  -0.00006   0.00055   0.00136   0.00192  -3.13595
   D144       3.12204   0.00000   0.00026   0.00361   0.00387   3.12590
   D145      -0.01864   0.00003   0.00021   0.00359   0.00379  -0.01485
   D146       0.00307   0.00002  -0.00010  -0.00031  -0.00041   0.00266
   D147      -3.13761   0.00004  -0.00015  -0.00033  -0.00048  -3.13810
   D148       3.04303   0.00056  -0.00074   0.03561   0.03496   3.07799
   D149      -0.09160   0.00034  -0.00100   0.01948   0.01847  -0.07313
   D150      -0.04029   0.00018  -0.00139   0.00885   0.00741  -0.03287
   D151       3.10827  -0.00004  -0.00165  -0.00729  -0.00907   3.09920
   D152      -0.04074   0.00024  -0.00066   0.01327   0.01263  -0.02811
   D153       3.12232   0.00000  -0.00156  -0.00364  -0.00521   3.11711
   D154       3.10558   0.00007   0.00012   0.00572   0.00582   3.11141
   D155      -0.01454  -0.00017  -0.00078  -0.01120  -0.01201  -0.02655
   D156      -0.00168   0.00001  -0.00002   0.00018   0.00016  -0.00152
   D157       3.13876   0.00001   0.00007   0.00035   0.00042   3.13918
   D158       3.13537   0.00006  -0.00051  -0.00110  -0.00161   3.13377
   D159      -0.00737   0.00006  -0.00042  -0.00093  -0.00134  -0.00872
   D160      -0.00282  -0.00001   0.00008   0.00029   0.00037  -0.00244
   D161       3.13822   0.00003  -0.00006   0.00049   0.00043   3.13864
   D162       3.13786  -0.00004   0.00014   0.00031   0.00045   3.13831
   D163      -0.00429   0.00000  -0.00001   0.00051   0.00050  -0.00379
   D164      -3.09417  -0.00037   0.00077  -0.02716  -0.02638  -3.12054
   D165       0.04014  -0.00013   0.00103  -0.01006  -0.00901   0.03113
   D166       0.04037  -0.00013   0.00104  -0.01074  -0.00976   0.03061
   D167      -3.10851   0.00011   0.00129   0.00635   0.00760  -3.10091
   D168       0.02502  -0.00011  -0.00022  -0.00522  -0.00544   0.01958
   D169      -3.10934  -0.00035  -0.00047  -0.02219  -0.02266  -3.13200
   D170      -3.13800   0.00013   0.00068   0.01172   0.01238  -3.12563
   D171       0.01082  -0.00011   0.00043  -0.00525  -0.00484   0.00598
   D172       0.00195   0.00000   0.00000  -0.00020  -0.00020   0.00175
   D173      -3.13973  -0.00003   0.00008  -0.00036  -0.00028  -3.14001
   D174      -3.13849  -0.00001  -0.00009  -0.00037  -0.00046  -3.13895
   D175       0.00301  -0.00003  -0.00001  -0.00054  -0.00054   0.00247
   D176       0.00029   0.00000  -0.00003  -0.00003  -0.00006   0.00022
   D177      -3.14121   0.00003  -0.00012   0.00013   0.00002  -3.14119
   D178      -3.14075  -0.00004   0.00011  -0.00023  -0.00012  -3.14086
   D179       0.00094  -0.00001   0.00003  -0.00007  -0.00003   0.00090
   D180       3.10532  -0.00005   0.00029  -0.00634  -0.00605   3.09927
   D181      -0.04962   0.00007   0.00069   0.00217   0.00285  -0.04677
   D182       0.00301  -0.00007   0.00042  -0.00401  -0.00359  -0.00058
   D183       3.13126   0.00004   0.00082   0.00450   0.00531   3.13657
   D184      -0.00088   0.00015  -0.00025   0.00518   0.00492   0.00404
   D185      -3.13687  -0.00004   0.00014  -0.00082  -0.00069  -3.13757
   D186      -3.12907   0.00003  -0.00065  -0.00338  -0.00402  -3.13309
   D187       0.01813  -0.00016  -0.00026  -0.00938  -0.00964   0.00849
   D188      -0.00233  -0.00012   0.00024  -0.00065  -0.00041  -0.00274
   D189       3.12441  -0.00022   0.00075  -0.00016   0.00058   3.12499
   D190       3.13367   0.00007  -0.00015   0.00534   0.00520   3.13886
   D191      -0.02277  -0.00003   0.00036   0.00583   0.00618  -0.01659
   D192       0.00384   0.00002  -0.00040  -0.00563  -0.00604  -0.00220
   D193      -3.12803  -0.00008  -0.00012  -0.00824  -0.00837  -3.13640
   D194      -3.12312   0.00013  -0.00090  -0.00605  -0.00696  -3.13008
   D195       0.02819   0.00002  -0.00062  -0.00867  -0.00929   0.01891
   D196       0.45237   0.00012   0.00342  -0.01359  -0.01017   0.44220
   D197       2.55705   0.00016   0.00339  -0.01362  -0.01022   2.54682
   D198      -1.63810   0.00029   0.00351  -0.01146  -0.00796  -1.64606
   D199      -2.70420   0.00002   0.00392  -0.01312  -0.00920  -2.71339
   D200      -0.59951   0.00006   0.00390  -0.01315  -0.00925  -0.60877
   D201       1.48852   0.00019   0.00402  -0.01100  -0.00698   1.48154
         Item               Value     Threshold  Converged?
 Maximum Force            0.003668     0.000450     NO 
 RMS     Force            0.000611     0.000300     NO 
 Maximum Displacement     0.355466     0.001800     NO 
 RMS     Displacement     0.076695     0.001200     NO 
 Predicted change in Energy=-6.237500D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.526457   -2.823913   -1.312279
      2          9           0       -6.291483    1.937405   -1.141653
      3          9           0       -7.279669    0.314635   -0.088728
      4          9           0       -5.940793    1.647850    0.978951
      5          8           0        4.230076    1.525520    0.380941
      6          8           0        2.349135   -1.620141   -1.641864
      7          8           0        5.027204    0.168186    1.865975
      8          8           0       -2.029490   -3.785903   -2.199068
      9          8           0       -0.462221   -2.039341   -1.806770
     10          7           0       -1.220740   -3.481584    0.116833
     11          7           0       -3.848693   -2.110954   -0.198280
     12          6           0        3.172127    1.863475   -0.537375
     13          6           0        2.929442    0.751893   -1.558963
     14          6           0        1.920442    2.126038    0.310695
     15          6           0        3.635331    3.145688   -1.239231
     16          6           0        2.913764   -0.598974   -0.930491
     17          6           0        3.509927   -0.840952    0.265727
     18          6           0        0.781390    2.772261   -0.448398
     19          6           0        3.469220   -2.134877    1.018902
     20          6           0        5.071219    3.094694   -1.714403
     21          6           0        4.271746    0.246535    0.893799
     22          6           0        4.023523   -3.304288    0.209768
     23          6           0        2.067419   -2.399634    1.491039
     24          6           0       -0.325408    3.172667    0.465101
     25          6           0        5.472098    4.395127   -2.362903
     26          6           0        5.527208   -3.253341    0.119271
     27          6           0        1.102301   -2.899897    0.614983
     28          6           0        1.715509   -2.116619    2.817014
     29          6           0       -1.583824    2.568891    0.374029
     30          6           0       -0.119064    4.181096    1.415597
     31          6           0       -0.235097   -3.047489    1.031644
     32          6           0        0.406917   -2.318021    3.250151
     33          6           0       -0.573975   -2.768753    2.370909
     34          6           0       -2.618877    2.965993    1.219734
     35          6           0       -1.153344    4.575204    2.261453
     36          6           0       -2.405793    3.968276    2.165039
     37          6           0       -2.820092   -1.690836   -0.973750
     38          6           0       -2.783582   -0.409530   -1.546456
     39          6           0       -3.844550    0.473090   -1.313973
     40          6           0       -4.899382    0.042574   -0.513602
     41          6           0       -4.860030   -1.262131    0.027127
     42          6           0       -6.073390    0.959322   -0.203532
     43          1           0        3.743363    0.762552   -2.335129
     44          1           0        1.957776    0.948120   -2.084430
     45          1           0        2.224679    2.785265    1.167004
     46          1           0        1.576672    1.150905    0.746221
     47          1           0        2.951933    3.328506   -2.108519
     48          1           0        3.520819    3.998656   -0.520542
     49          1           0        0.398425    2.062705   -1.228655
     50          1           0        1.148217    3.690769   -0.983511
     51          1           0        4.130994   -2.023041    1.932201
     52          1           0        5.743786    2.881548   -0.840983
     53          1           0        5.207437    2.255405   -2.445413
     54          1           0        3.712747   -4.261331    0.704121
     55          1           0        3.580199   -3.299155   -0.819695
     56          1           0        4.821248    4.618828   -3.242224
     57          1           0        6.530813    4.340275   -2.713063
     58          1           0        5.384900    5.241134   -1.639283
     59          1           0        1.616943   -1.264059   -2.176434
     60          1           0        5.863462   -2.291492   -0.337569
     61          1           0        5.902571   -4.096041   -0.509509
     62          1           0        5.990425   -3.334543    1.132335
     63          1           0        1.394176   -3.151852   -0.419385
     64          1           0        2.474252   -1.732593    3.516961
     65          1           0       -1.759340    1.770983   -0.364824
     66          1           0        0.866725    4.664134    1.492297
     67          1           0        0.140680   -2.116148    4.298880
     68          1           0       -1.603589   -2.912975    2.729999
     69          1           0       -3.609378    2.488775    1.142559
     70          1           0       -0.980801    5.365874    3.006332
     71          1           0       -3.222780    4.279085    2.832102
     72          1           0       -1.808867   -4.196319    0.488390
     73          1           0       -1.925695   -0.104394   -2.167841
     74          1           0       -3.846190    1.483886   -1.752888
     75          1           0       -5.686426   -1.633579    0.662813
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1004746      0.0549786      0.0427947
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2864.4316090303 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440170092224     A.U. after   14 cycles
             Convg  =    0.6331D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000840705    0.000680555   -0.000618648
      2        9           0.000216072   -0.000396918   -0.000270602
      3        9           0.000124396   -0.000059845    0.000085198
      4        9          -0.000032355   -0.000004188    0.000006331
      5        8          -0.000863471    0.001018087    0.000286210
      6        8           0.000846252   -0.000540589   -0.002049568
      7        8          -0.000437330   -0.000319506   -0.000695246
      8        8           0.000255001   -0.000979608    0.001255295
      9        8          -0.001857640   -0.000276051   -0.000025157
     10        7           0.000223804    0.000454265   -0.000422464
     11        7          -0.000158616    0.000748346    0.000575893
     12        6           0.000849373    0.000604985   -0.000437885
     13        6          -0.000686893    0.000294825   -0.000166513
     14        6           0.000487737   -0.000342773    0.000769851
     15        6          -0.000867600    0.000331826   -0.000077123
     16        6          -0.001176825    0.001066827    0.001139380
     17        6          -0.000472216   -0.000356519   -0.000383022
     18        6           0.000019787   -0.000960692   -0.000120314
     19        6           0.000293732    0.000418208   -0.000140226
     20        6          -0.000481165   -0.000105085   -0.000368042
     21        6           0.000791184   -0.000587581    0.000703666
     22        6          -0.000711368    0.000120856    0.000338167
     23        6           0.000162725   -0.000376255    0.002045088
     24        6           0.000136687   -0.000199058    0.000302371
     25        6          -0.000046167   -0.000076974   -0.000023694
     26        6          -0.000224653    0.000177525   -0.000035712
     27        6           0.000095890    0.000271196   -0.000179526
     28        6          -0.000363319    0.000584013   -0.000829418
     29        6          -0.000377393    0.000419745    0.000182257
     30        6          -0.000177452   -0.000123675   -0.000160918
     31        6           0.000805176   -0.000333886   -0.000277156
     32        6           0.000614094    0.000368009   -0.000049835
     33        6          -0.000203522    0.000192649    0.001115725
     34        6           0.000312988   -0.000506124    0.000297687
     35        6           0.000008141    0.000168264   -0.000046889
     36        6           0.000151812   -0.000006132   -0.000054621
     37        6           0.000143372    0.000747993   -0.001038544
     38        6          -0.000047509    0.000223747    0.000244544
     39        6          -0.000021053   -0.000281884   -0.000261042
     40        6           0.000084228    0.000029498   -0.000024405
     41        6           0.000389212    0.000514465   -0.000082960
     42        6           0.000018839   -0.000317037    0.000222385
     43        1          -0.000250064   -0.000046210   -0.000195405
     44        1           0.000070288   -0.000057524   -0.000420008
     45        1          -0.000156383   -0.000562045    0.000577828
     46        1           0.000123338    0.000135528    0.000245185
     47        1          -0.000037289   -0.000079221   -0.000658748
     48        1          -0.000428320   -0.000530394    0.000229499
     49        1           0.000567698   -0.000340009   -0.000381738
     50        1           0.000080958   -0.000051701    0.000093062
     51        1          -0.000104992   -0.000419647    0.000269160
     52        1          -0.000104212   -0.000015516    0.000268334
     53        1           0.000322353    0.000062336   -0.000135169
     54        1           0.000632199    0.000242699    0.000428525
     55        1           0.000085733    0.000364432   -0.000635638
     56        1           0.000169110   -0.000030641   -0.000161530
     57        1          -0.000135221    0.000193098   -0.000041103
     58        1          -0.000029714   -0.000112578    0.000195489
     59        1           0.001161541    0.000313336    0.000416913
     60        1           0.000045518   -0.000171675   -0.000244883
     61        1           0.000081102    0.000148697   -0.000144997
     62        1           0.000138156    0.000086978    0.000243171
     63        1          -0.000108856   -0.000269351   -0.000388105
     64        1           0.000174028    0.000024238   -0.000054335
     65        1          -0.000135972   -0.000089229   -0.000084468
     66        1          -0.000074519    0.000085074   -0.000038417
     67        1          -0.000174875   -0.000352847   -0.000026738
     68        1           0.000183397   -0.000414792   -0.000013219
     69        1          -0.000550802    0.000247636   -0.000023087
     70        1          -0.000053624   -0.000098018    0.000055396
     71        1           0.000057682   -0.000119220    0.000067286
     72        1          -0.000057045   -0.000379676    0.000180890
     73        1          -0.000402154    0.000070491   -0.000190610
     74        1          -0.000080512   -0.000239309   -0.000224160
     75        1           0.000326793    0.000119553    0.000061100
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002049568 RMS     0.000465907

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003313077 RMS     0.000854739
 Search for a local minimum.
 Step number  28 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   26   27   28
 DE= -3.77D-04 DEPred=-6.24D-04 R= 6.04D-01
 SS=  1.41D+00  RLast= 3.25D-01 DXNew= 2.3517D+00 9.7439D-01
 Trust test= 6.04D-01 RLast= 3.25D-01 DXMaxT set to 1.40D+00
     Eigenvalues ---    0.00125   0.00224   0.00251   0.00340   0.00377
     Eigenvalues ---    0.00423   0.00467   0.00473   0.00498   0.00524
     Eigenvalues ---    0.00585   0.00813   0.01103   0.01143   0.01243
     Eigenvalues ---    0.01306   0.01408   0.01518   0.01548   0.01577
     Eigenvalues ---    0.01697   0.01717   0.01787   0.01859   0.02001
     Eigenvalues ---    0.02064   0.02134   0.02155   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02161
     Eigenvalues ---    0.02171   0.02175   0.02201   0.02213   0.02238
     Eigenvalues ---    0.02256   0.02280   0.02301   0.02322   0.02792
     Eigenvalues ---    0.03413   0.03561   0.03673   0.03774   0.03792
     Eigenvalues ---    0.03973   0.04487   0.04783   0.04874   0.04894
     Eigenvalues ---    0.04958   0.04997   0.05180   0.05344   0.05477
     Eigenvalues ---    0.05559   0.05624   0.05649   0.05679   0.05717
     Eigenvalues ---    0.05721   0.06134   0.07226   0.08050   0.08119
     Eigenvalues ---    0.08341   0.08505   0.08573   0.09018   0.09401
     Eigenvalues ---    0.09486   0.10100   0.10251   0.10289   0.10524
     Eigenvalues ---    0.11607   0.12030   0.12149   0.12297   0.12404
     Eigenvalues ---    0.12970   0.13532   0.15510   0.15833   0.15937
     Eigenvalues ---    0.15963   0.15981   0.15987   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16001   0.16007   0.16012   0.16029   0.16056
     Eigenvalues ---    0.16172   0.16276   0.16378   0.18134   0.18489
     Eigenvalues ---    0.20040   0.20791   0.21287   0.21892   0.21993
     Eigenvalues ---    0.22005   0.22039   0.22126   0.22176   0.22395
     Eigenvalues ---    0.22685   0.23126   0.23275   0.23500   0.23534
     Eigenvalues ---    0.23576   0.24023   0.24135   0.24606   0.24817
     Eigenvalues ---    0.24981   0.24998   0.25078   0.25241   0.25370
     Eigenvalues ---    0.26054   0.26160   0.26755   0.28074   0.28871
     Eigenvalues ---    0.29384   0.29677   0.29928   0.30019   0.30203
     Eigenvalues ---    0.30400   0.30975   0.31549   0.32013   0.32224
     Eigenvalues ---    0.32784   0.33174   0.33787   0.33854   0.33869
     Eigenvalues ---    0.33943   0.34003   0.34044   0.34133   0.34159
     Eigenvalues ---    0.34165   0.34236   0.34259   0.34266   0.34272
     Eigenvalues ---    0.34284   0.34325   0.34351   0.34454   0.34583
     Eigenvalues ---    0.34844   0.35048   0.35165   0.35185   0.35189
     Eigenvalues ---    0.35223   0.35257   0.35272   0.35275   0.35338
     Eigenvalues ---    0.35499   0.35667   0.35813   0.36524   0.37395
     Eigenvalues ---    0.38046   0.41227   0.42188   0.42365   0.42623
     Eigenvalues ---    0.43542   0.44009   0.44762   0.45727   0.45942
     Eigenvalues ---    0.46410   0.46462   0.46478   0.46540   0.46737
     Eigenvalues ---    0.47133   0.47487   0.47559   0.49345   0.50610
     Eigenvalues ---    0.51470   0.51527   0.51931   0.52096   0.52923
     Eigenvalues ---    0.53888   0.56686   0.61460   0.69375   0.75048
     Eigenvalues ---    0.81996   0.95997   0.96151   1.259951000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27
 RFO step:  Lambda=-3.67511247D-04.
 DIIS coeffs:      0.73083      0.26917
 Iteration  1 RMS(Cart)=  0.10539880 RMS(Int)=  0.00195426
 Iteration  2 RMS(Cart)=  0.00519153 RMS(Int)=  0.00001355
 Iteration  3 RMS(Cart)=  0.00001102 RMS(Int)=  0.00001249
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001249
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64890  -0.00096  -0.00082  -0.00119  -0.00201   2.64688
    R2        2.66758   0.00173  -0.00121   0.00476   0.00355   2.67113
    R3        3.02849   0.00006   0.00129  -0.00439  -0.00310   3.02539
    R4        3.31212  -0.00108   0.00131  -0.00357  -0.00226   3.30986
    R5        2.59401   0.00040  -0.00017   0.00117   0.00100   2.59501
    R6        2.59375   0.00014   0.00023  -0.00035  -0.00012   2.59363
    R7        2.59789   0.00002   0.00009  -0.00014  -0.00005   2.59784
    R8        2.72329  -0.00043   0.00026   0.00013   0.00041   2.72369
    R9        2.60519  -0.00054   0.00110  -0.00306  -0.00194   2.60325
   R10        2.58253   0.00221  -0.00126   0.00448   0.00322   2.58575
   R11        1.84058   0.00006  -0.00100   0.00387   0.00287   1.84345
   R12        2.33133  -0.00044   0.00015  -0.00053  -0.00037   2.33095
   R13        2.67034   0.00025   0.00051  -0.00182  -0.00131   2.66903
   R14        1.88480  -0.00006  -0.00028   0.00003  -0.00025   1.88455
   R15        2.56047   0.00003   0.00043  -0.00183  -0.00139   2.55908
   R16        2.53118  -0.00020   0.00069  -0.00195  -0.00126   2.52993
   R17        2.88958   0.00156   0.00001  -0.00012  -0.00011   2.88947
   R18        2.89990   0.00261   0.00042   0.00002   0.00044   2.90034
   R19        2.89765   0.00173   0.00177  -0.00311  -0.00134   2.89631
   R20        2.81567   0.00216   0.00001   0.00245   0.00245   2.81812
   R21        2.12543   0.00026   0.00043  -0.00085  -0.00042   2.12501
   R22        2.12016   0.00029  -0.00006   0.00015   0.00009   2.12025
   R23        2.86047   0.00109   0.00047  -0.00114  -0.00067   2.85980
   R24        2.12155   0.00073   0.00061   0.00006   0.00067   2.12222
   R25        2.12016   0.00027  -0.00003   0.00037   0.00034   2.12049
   R26        2.85978   0.00026   0.00035  -0.00087  -0.00052   2.85926
   R27        2.11794   0.00054   0.00062  -0.00092  -0.00030   2.11764
   R28        2.11884   0.00068   0.00001   0.00130   0.00131   2.12015
   R29        2.56676   0.00124   0.00180  -0.00446  -0.00267   2.56409
   R30        2.83028   0.00205   0.00047   0.00213   0.00260   2.83288
   R31        2.77569   0.00080  -0.00046   0.00096   0.00050   2.77619
   R32        2.81551   0.00012   0.00017   0.00017   0.00034   2.81585
   R33        2.12031   0.00049   0.00039  -0.00035   0.00004   2.12036
   R34        2.12505  -0.00008   0.00035  -0.00170  -0.00135   2.12370
   R35        2.88421   0.00088   0.00192  -0.00376  -0.00184   2.88237
   R36        2.83966   0.00111   0.00024   0.00427   0.00451   2.84417
   R37        2.14179   0.00020   0.00020  -0.00076  -0.00056   2.14123
   R38        2.84865   0.00006  -0.00006   0.00038   0.00032   2.84897
   R39        2.12175   0.00025   0.00018  -0.00032  -0.00014   2.12161
   R40        2.11897   0.00023   0.00035  -0.00101  -0.00065   2.11832
   R41        2.84832   0.00010   0.00009  -0.00075  -0.00066   2.84766
   R42        2.11860   0.00078   0.00034   0.00058   0.00092   2.11952
   R43        2.11814   0.00056   0.00070  -0.00050   0.00021   2.11835
   R44        2.63831   0.00010  -0.00031   0.00247   0.00216   2.64048
   R45        2.64707  -0.00087  -0.00001  -0.00161  -0.00161   2.64545
   R46        2.64322  -0.00060   0.00036  -0.00161  -0.00125   2.64197
   R47        2.64761   0.00008  -0.00021   0.00056   0.00035   2.64796
   R48        2.11012   0.00021   0.00029  -0.00071  -0.00042   2.10970
   R49        2.10982   0.00023   0.00027  -0.00057  -0.00030   2.10951
   R50        2.11020   0.00021   0.00024  -0.00056  -0.00033   2.10988
   R51        2.11017   0.00017   0.00037  -0.00103  -0.00066   2.10952
   R52        2.10974   0.00021   0.00022  -0.00047  -0.00025   2.10949
   R53        2.11063   0.00020   0.00027  -0.00081  -0.00054   2.11009
   R54        2.66178  -0.00022  -0.00010  -0.00048  -0.00057   2.66121
   R55        2.08606   0.00025  -0.00050   0.00100   0.00050   2.08657
   R56        2.63248   0.00123   0.00018   0.00152   0.00170   2.63418
   R57        2.08135  -0.00017  -0.00010  -0.00012  -0.00022   2.08113
   R58        2.63496   0.00031   0.00028  -0.00024   0.00004   2.63500
   R59        2.08159  -0.00007  -0.00053   0.00170   0.00117   2.08276
   R60        2.63244   0.00005  -0.00009   0.00075   0.00066   2.63311
   R61        2.07955   0.00008  -0.00002   0.00025   0.00024   2.07978
   R62        2.66321   0.00087   0.00087  -0.00340  -0.00253   2.66068
   R63        2.63098   0.00066  -0.00027   0.00067   0.00040   2.63139
   R64        2.07996   0.00009   0.00009   0.00006   0.00015   2.08011
   R65        2.07857   0.00033   0.00017  -0.00017   0.00000   2.07857
   R66        2.63451  -0.00009  -0.00009   0.00030   0.00021   2.63472
   R67        2.08281  -0.00058   0.00014  -0.00145  -0.00132   2.08149
   R68        2.63635   0.00006  -0.00010   0.00091   0.00081   2.63716
   R69        2.07850   0.00012   0.00003   0.00021   0.00024   2.07874
   R70        2.07788   0.00015  -0.00003   0.00038   0.00036   2.07823
   R71        2.65308   0.00032  -0.00012   0.00053   0.00041   2.65348
   R72        2.64475   0.00104   0.00057  -0.00026   0.00031   2.64507
   R73        2.08316   0.00044  -0.00004   0.00070   0.00065   2.08381
   R74        2.63114   0.00093   0.00054   0.00009   0.00063   2.63177
   R75        2.08244   0.00032   0.00004   0.00051   0.00055   2.08299
   R76        2.66993   0.00063   0.00056  -0.00101  -0.00045   2.66948
   R77        2.87516   0.00084   0.00104  -0.00122  -0.00018   2.87498
   R78        2.09154   0.00027   0.00034  -0.00047  -0.00013   2.09141
    A1        2.01570   0.00097   0.00289  -0.00062   0.00229   2.01799
    A2        1.92940  -0.00054   0.00020   0.00045   0.00065   1.93005
    A3        1.87652  -0.00232  -0.00274  -0.00074  -0.00348   1.87304
    A4        1.97865  -0.00020   0.00110  -0.00199  -0.00088   1.97777
    A5        1.83879   0.00125  -0.00153   0.00629   0.00476   1.84355
    A6        1.80684   0.00075  -0.00078  -0.00331  -0.00410   1.80274
    A7        2.06782   0.00010  -0.00009  -0.00316  -0.00327   2.06455
    A8        1.89980   0.00160   0.00491  -0.00715  -0.00224   1.89756
    A9        2.19481   0.00180  -0.00139  -0.01069  -0.01212   2.18269
   A10        2.11039  -0.00087  -0.00004   0.00642   0.00634   2.11673
   A11        1.97172  -0.00082   0.00040   0.00286   0.00322   1.97494
   A12        2.06350   0.00028   0.00049  -0.00121  -0.00072   2.06278
   A13        1.95171  -0.00079  -0.00282   0.00139  -0.00144   1.95027
   A14        1.86164  -0.00120  -0.00012  -0.00244  -0.00257   1.85907
   A15        1.84004   0.00077  -0.00022  -0.00143  -0.00164   1.83840
   A16        1.94351   0.00288   0.00218   0.00317   0.00535   1.94886
   A17        1.92839  -0.00090  -0.00041   0.00041   0.00002   1.92841
   A18        1.93508  -0.00091   0.00124  -0.00146  -0.00022   1.93486
   A19        1.95945   0.00112  -0.00027   0.00411   0.00378   1.96323
   A20        1.91697  -0.00077  -0.00182   0.00130  -0.00050   1.91647
   A21        1.89992   0.00011   0.00028   0.00085   0.00114   1.90106
   A22        1.88313  -0.00053   0.00064  -0.00216  -0.00151   1.88163
   A23        1.92517  -0.00003   0.00013  -0.00016  -0.00002   1.92515
   A24        1.87745   0.00004   0.00108  -0.00431  -0.00324   1.87421
   A25        1.99291   0.00292   0.00154   0.00468   0.00622   1.99913
   A26        1.87649  -0.00107  -0.00018  -0.00121  -0.00139   1.87510
   A27        1.89204  -0.00048   0.00009  -0.00280  -0.00272   1.88932
   A28        1.91319  -0.00140  -0.00037  -0.00110  -0.00146   1.91172
   A29        1.91257  -0.00047  -0.00074   0.00058  -0.00016   1.91241
   A30        1.87266   0.00038  -0.00043  -0.00049  -0.00092   1.87174
   A31        1.98468   0.00016   0.00063  -0.00145  -0.00082   1.98386
   A32        1.88307   0.00012   0.00043  -0.00095  -0.00053   1.88254
   A33        1.88798   0.00015   0.00047   0.00062   0.00108   1.88906
   A34        1.91826  -0.00032  -0.00046  -0.00179  -0.00225   1.91601
   A35        1.90054  -0.00015  -0.00096   0.00244   0.00148   1.90202
   A36        1.88682   0.00005  -0.00010   0.00127   0.00118   1.88799
   A37        2.05132  -0.00022   0.00222  -0.00968  -0.00743   2.04389
   A38        2.10210   0.00119  -0.00209   0.00993   0.00786   2.10996
   A39        2.12748  -0.00095   0.00005  -0.00104  -0.00109   2.12639
   A40        2.19551   0.00318   0.00164   0.00137   0.00303   2.19854
   A41        2.06273  -0.00069  -0.00132  -0.00005  -0.00145   2.06128
   A42        2.02494  -0.00250  -0.00032  -0.00135  -0.00164   2.02331
   A43        1.94579  -0.00168   0.00066  -0.00493  -0.00427   1.94152
   A44        1.91303   0.00090   0.00006   0.00026   0.00030   1.91334
   A45        1.91970   0.00048   0.00000   0.00432   0.00432   1.92402
   A46        1.92066   0.00063   0.00030  -0.00268  -0.00239   1.91827
   A47        1.89081  -0.00002  -0.00125   0.00274   0.00150   1.89231
   A48        1.87230  -0.00027   0.00019   0.00055   0.00074   1.87305
   A49        1.96651   0.00044  -0.00151   0.00342   0.00194   1.96845
   A50        1.91301   0.00318   0.00451  -0.00679  -0.00229   1.91072
   A51        1.87980  -0.00158  -0.00174   0.00104  -0.00070   1.87910
   A52        1.95020  -0.00331   0.00102  -0.00245  -0.00142   1.94878
   A53        1.86580   0.00064  -0.00012   0.00117   0.00105   1.86685
   A54        1.88483   0.00061  -0.00254   0.00410   0.00156   1.88638
   A55        1.93728   0.00013  -0.00002   0.00008   0.00006   1.93734
   A56        1.90764  -0.00005  -0.00009  -0.00026  -0.00035   1.90728
   A57        1.92323  -0.00022  -0.00015  -0.00164  -0.00180   1.92143
   A58        1.91678  -0.00004  -0.00007   0.00064   0.00056   1.91734
   A59        1.91022   0.00007   0.00010   0.00054   0.00065   1.91086
   A60        1.86740   0.00010   0.00025   0.00067   0.00091   1.86832
   A61        1.95043  -0.00146   0.00012  -0.00358  -0.00341   1.94702
   A62        2.10845   0.00141  -0.00052   0.00243   0.00191   2.11037
   A63        2.22376   0.00000   0.00005   0.00132   0.00142   2.22518
   A64        1.94792   0.00038   0.00007   0.00131   0.00138   1.94930
   A65        1.89613  -0.00032   0.00131  -0.00415  -0.00283   1.89330
   A66        1.91745   0.00028  -0.00114   0.00335   0.00221   1.91966
   A67        1.90908   0.00005  -0.00076   0.00262   0.00186   1.91094
   A68        1.91695  -0.00043   0.00019  -0.00295  -0.00276   1.91419
   A69        1.87471   0.00002   0.00035  -0.00025   0.00011   1.87482
   A70        2.10697  -0.00287   0.00106  -0.00178  -0.00076   2.10621
   A71        2.08999   0.00317   0.00017   0.00310   0.00324   2.09323
   A72        2.08600  -0.00028  -0.00132  -0.00094  -0.00228   2.08372
   A73        2.10879   0.00069  -0.00035  -0.00039  -0.00073   2.10806
   A74        2.09437  -0.00073   0.00048   0.00018   0.00066   2.09504
   A75        2.07987   0.00004  -0.00016   0.00023   0.00007   2.07994
   A76        1.93541  -0.00011  -0.00003  -0.00045  -0.00048   1.93494
   A77        1.92274  -0.00007  -0.00011  -0.00013  -0.00025   1.92249
   A78        1.93268  -0.00010  -0.00014  -0.00008  -0.00022   1.93246
   A79        1.89187   0.00008   0.00009   0.00002   0.00011   1.89198
   A80        1.88915   0.00012   0.00013   0.00037   0.00050   1.88965
   A81        1.89074   0.00009   0.00007   0.00030   0.00037   1.89110
   A82        1.93274  -0.00022  -0.00016  -0.00145  -0.00161   1.93113
   A83        1.92167  -0.00004   0.00005  -0.00052  -0.00047   1.92121
   A84        1.93567  -0.00016   0.00000  -0.00102  -0.00103   1.93465
   A85        1.89496   0.00008   0.00018   0.00006   0.00024   1.89520
   A86        1.88475   0.00027  -0.00007   0.00241   0.00234   1.88709
   A87        1.89286   0.00009   0.00000   0.00063   0.00063   1.89349
   A88        2.10399   0.00120   0.00100   0.00011   0.00110   2.10509
   A89        2.07941  -0.00053   0.00150  -0.00113   0.00036   2.07977
   A90        2.09938  -0.00064  -0.00279   0.00167  -0.00113   2.09825
   A91        2.09568  -0.00030   0.00076  -0.00080  -0.00004   2.09564
   A92        2.09319   0.00019   0.00075  -0.00160  -0.00085   2.09234
   A93        2.09432   0.00011  -0.00151   0.00239   0.00089   2.09521
   A94        2.10067  -0.00006   0.00017   0.00044   0.00061   2.10128
   A95        2.09405  -0.00007  -0.00035   0.00086   0.00050   2.09456
   A96        2.08844   0.00013   0.00019  -0.00129  -0.00111   2.08734
   A97        2.10159   0.00006   0.00001  -0.00039  -0.00038   2.10121
   A98        2.08881  -0.00012   0.00022   0.00010   0.00032   2.08913
   A99        2.09278   0.00006  -0.00023   0.00029   0.00006   2.09284
   A100       2.09782  -0.00261  -0.00201  -0.00443  -0.00643   2.09139
   A101       2.10394   0.00313   0.00231   0.00331   0.00562   2.10957
   A102       2.08138  -0.00053  -0.00029   0.00104   0.00075   2.08214
   A103       2.10862   0.00057   0.00014   0.00135   0.00149   2.11012
   A104       2.09089  -0.00035  -0.00069   0.00023  -0.00044   2.09045
   A105       2.08367  -0.00022   0.00050  -0.00156  -0.00105   2.08262
   A106       2.08835  -0.00060  -0.00065  -0.00109  -0.00173   2.08662
   A107       2.10527   0.00029   0.00003   0.00011   0.00016   2.10544
   A108       2.08952   0.00031   0.00062   0.00091   0.00154   2.09106
   A109       2.09734   0.00017  -0.00029   0.00033   0.00004   2.09738
   A110       2.09593  -0.00025   0.00000  -0.00134  -0.00134   2.09459
   A111       2.08992   0.00008   0.00029   0.00101   0.00130   2.09122
   A112       2.09614  -0.00003   0.00016   0.00011   0.00026   2.09640
   A113       2.09222   0.00003  -0.00010  -0.00001  -0.00010   2.09212
   A114       2.09482  -0.00001  -0.00006  -0.00010  -0.00016   2.09466
   A115       2.09076  -0.00019   0.00011  -0.00070  -0.00060   2.09016
   A116       2.09556   0.00010   0.00006   0.00026   0.00031   2.09587
   A117       2.09687   0.00009  -0.00016   0.00045   0.00028   2.09715
   A118       2.06055  -0.00267   0.00073  -0.00631  -0.00560   2.05495
   A119       2.08520   0.00234  -0.00048   0.00496   0.00447   2.08967
   A120       2.13671   0.00031  -0.00022   0.00168   0.00144   2.13815
   A121       2.08069  -0.00041   0.00009  -0.00126  -0.00117   2.07952
   A122       2.09763   0.00024  -0.00016   0.00194   0.00178   2.09942
   A123       2.10486   0.00017   0.00005  -0.00067  -0.00062   2.10423
   A124       2.06555  -0.00001   0.00014  -0.00028  -0.00015   2.06539
   A125       2.10997   0.00003   0.00000   0.00013   0.00012   2.11009
   A126       2.10767  -0.00002  -0.00014   0.00015  -0.00001   2.10765
   A127       2.07651  -0.00012  -0.00006  -0.00011  -0.00018   2.07634
   A128       2.11230   0.00039   0.00089  -0.00403  -0.00316   2.10914
   A129       2.09429  -0.00027  -0.00084   0.00403   0.00318   2.09747
   A130       2.14340  -0.00006  -0.00044   0.00115   0.00071   2.14411
   A131       2.03502  -0.00014   0.00049  -0.00266  -0.00217   2.03285
   A132       2.10474   0.00019  -0.00006   0.00154   0.00148   2.10622
   A133       1.82575  -0.00027  -0.00037   0.00067   0.00030   1.82605
   A134       1.81966  -0.00008  -0.00008   0.00009   0.00001   1.81967
   A135       1.99615   0.00047   0.00063  -0.00114  -0.00050   1.99565
   A136       1.82148  -0.00003  -0.00063   0.00184   0.00121   1.82270
   A137       1.99565  -0.00004   0.00002   0.00080   0.00082   1.99647
   A138       1.98520  -0.00010   0.00028  -0.00193  -0.00165   1.98356
    D1        2.63813  -0.00057   0.00524  -0.00044   0.00480   2.64293
    D2       -0.63225   0.00043  -0.00399  -0.01469  -0.01869  -0.65095
    D3        0.34301  -0.00127  -0.00001   0.00178   0.00178   0.34479
    D4       -2.92738  -0.00028  -0.00924  -0.01247  -0.02171  -2.94909
    D5       -1.63998  -0.00309   0.00175  -0.00283  -0.00107  -1.64105
    D6        1.37282  -0.00210  -0.00747  -0.01708  -0.02456   1.34826
    D7        1.25078  -0.00079   0.01992  -0.00600   0.01392   1.26470
    D8       -1.85089  -0.00028   0.01931  -0.01523   0.00409  -1.84680
    D9       -2.87364  -0.00019   0.02100  -0.00359   0.01741  -2.85623
   D10        0.30788   0.00032   0.02039  -0.01282   0.00757   0.31546
   D11       -0.79178   0.00047   0.02123  -0.00461   0.01661  -0.77517
   D12        2.38975   0.00097   0.02062  -0.01384   0.00678   2.39652
   D13       -0.74769  -0.00037  -0.00620  -0.00191  -0.00810  -0.75579
   D14        1.38092   0.00192  -0.00529   0.00123  -0.00406   1.37686
   D15       -2.84399   0.00068  -0.00403  -0.00228  -0.00631  -2.85030
   D16       -2.88600   0.00016  -0.00525   0.01146   0.00623  -2.87977
   D17        0.28844   0.00189   0.00217   0.00627   0.00845   0.29689
   D18       -0.57466  -0.00068   0.02032  -0.19265  -0.17235  -0.74701
   D19        2.63831  -0.00094   0.01737  -0.18023  -0.16284   2.47547
   D20       -0.92964  -0.00033  -0.00918  -0.05322  -0.06238  -0.99202
   D21        2.22160   0.00068  -0.01369  -0.04383  -0.05750   2.16410
   D22        2.33192  -0.00124  -0.00057  -0.04028  -0.04087   2.29105
   D23       -0.80002  -0.00023  -0.00508  -0.03088  -0.03599  -0.83601
   D24       -3.10467   0.00074   0.00007  -0.01302  -0.01292  -3.11758
   D25       -0.00426   0.00026   0.00070  -0.00342  -0.00272  -0.00698
   D26        0.00566  -0.00007  -0.00201   0.00170  -0.00030   0.00536
   D27        3.14014  -0.00020  -0.00262   0.00657   0.00396  -3.13909
   D28        0.77367  -0.00065   0.00482  -0.01171  -0.00690   0.76677
   D29       -1.32153  -0.00019   0.00542  -0.01255  -0.00712  -1.32865
   D30        2.91027   0.00014   0.00500  -0.00859  -0.00359   2.90668
   D31       -1.30721  -0.00054   0.00541  -0.01169  -0.00629  -1.31350
   D32        2.88078  -0.00008   0.00602  -0.01253  -0.00651   2.87426
   D33        0.82939   0.00025   0.00559  -0.00857  -0.00298   0.82641
   D34        2.81744  -0.00076   0.00254  -0.01236  -0.00983   2.80761
   D35        0.72224  -0.00031   0.00315  -0.01320  -0.01005   0.71219
   D36       -1.32914   0.00002   0.00272  -0.00924  -0.00652  -1.33566
   D37        2.93110  -0.00086   0.00034   0.01767   0.01801   2.94911
   D38        0.80445  -0.00020  -0.00006   0.01689   0.01684   0.82128
   D39       -1.21481   0.00016   0.00049   0.01952   0.02002  -1.19480
   D40       -1.21831  -0.00089  -0.00191   0.01969   0.01778  -1.20053
   D41        2.93823  -0.00023  -0.00231   0.01891   0.01660   2.95483
   D42        0.91896   0.00014  -0.00175   0.02154   0.01978   0.93874
   D43        0.93642  -0.00065   0.00005   0.02144   0.02148   0.95790
   D44       -1.19023   0.00002  -0.00035   0.02066   0.02031  -1.16993
   D45        3.07369   0.00038   0.00020   0.02329   0.02349   3.09718
   D46        0.80558   0.00022  -0.00303  -0.01173  -0.01476   0.79082
   D47        2.93808   0.00000  -0.00290  -0.01565  -0.01855   2.91953
   D48       -1.30788   0.00020  -0.00255  -0.01433  -0.01688  -1.32476
   D49       -1.30601   0.00120   0.00070  -0.01276  -0.01206  -1.31807
   D50        0.82649   0.00098   0.00083  -0.01668  -0.01585   0.81063
   D51        2.86372   0.00118   0.00118  -0.01536  -0.01418   2.84953
   D52        2.81378  -0.00121  -0.00270  -0.01609  -0.01879   2.79500
   D53       -1.33691  -0.00143  -0.00257  -0.02001  -0.02258  -1.35948
   D54        0.70032  -0.00123  -0.00221  -0.01869  -0.02090   0.67942
   D55        2.83107   0.00056  -0.00276   0.03797   0.03521   2.86628
   D56       -0.38302   0.00091   0.00016   0.02582   0.02599  -0.35702
   D57       -1.33738  -0.00006  -0.00476   0.04070   0.03592  -1.30145
   D58        1.73173   0.00029  -0.00185   0.02855   0.02671   1.75844
   D59        0.70883  -0.00033  -0.00302   0.03418   0.03116   0.73999
   D60       -2.50525   0.00002  -0.00011   0.02203   0.02194  -2.48331
   D61       -3.00303   0.00126  -0.00123   0.04755   0.04632  -2.95670
   D62        1.14926   0.00096  -0.00209   0.05405   0.05196   1.20122
   D63       -0.90523   0.00046  -0.00237   0.05067   0.04830  -0.85694
   D64       -0.89667   0.00083  -0.00069   0.04838   0.04769  -0.84898
   D65       -3.02758   0.00054  -0.00155   0.05488   0.05334  -2.97424
   D66        1.20112   0.00004  -0.00182   0.05149   0.04967   1.25079
   D67        1.15414   0.00020  -0.00186   0.04749   0.04563   1.19976
   D68       -0.97677  -0.00010  -0.00272   0.05399   0.05127  -0.92550
   D69       -3.03126  -0.00060  -0.00299   0.05060   0.04760  -2.98365
   D70       -3.11696  -0.00006   0.00023  -0.01176  -0.01153  -3.12849
   D71       -1.00015  -0.00006   0.00006  -0.01109  -0.01103  -1.01118
   D72        1.04724  -0.00009   0.00022  -0.01140  -0.01118   1.03606
   D73        1.05330  -0.00009  -0.00041  -0.00823  -0.00865   1.04465
   D74       -3.11308  -0.00009  -0.00058  -0.00756  -0.00814  -3.12122
   D75       -1.06569  -0.00012  -0.00043  -0.00786  -0.00829  -1.07398
   D76       -1.01054   0.00012   0.00055  -0.01019  -0.00964  -1.02017
   D77        1.10627   0.00013   0.00038  -0.00951  -0.00913   1.09714
   D78       -3.12952   0.00009   0.00054  -0.00982  -0.00928  -3.13881
   D79       -0.15126   0.00096  -0.00349  -0.02612  -0.02961  -0.18088
   D80        2.98641   0.00034  -0.00176  -0.03632  -0.03810   2.94831
   D81        3.06489   0.00066  -0.00664  -0.01281  -0.01942   3.04548
   D82       -0.08062   0.00004  -0.00491  -0.02301  -0.02790  -0.10852
   D83        1.01258   0.00082   0.01665   0.00283   0.01948   1.03206
   D84       -1.17071   0.00241   0.01296   0.00871   0.02167  -1.14904
   D85        3.06601   0.00085   0.01454   0.00692   0.02145   3.08746
   D86       -2.12517   0.00143   0.01496   0.01284   0.02780  -2.09736
   D87        1.97473   0.00302   0.01127   0.01872   0.02999   2.00472
   D88       -0.07173   0.00146   0.01285   0.01692   0.02977  -0.04196
   D89        0.15436  -0.00133   0.00387   0.00610   0.00997   0.16433
   D90       -2.94881   0.00072   0.01255   0.00012   0.01266  -2.93615
   D91       -2.99077  -0.00188   0.00542  -0.00310   0.00234  -2.98843
   D92        0.18924   0.00017   0.01410  -0.00909   0.00504   0.19427
   D93       -2.00713  -0.00017  -0.01360   0.02620   0.01259  -1.99454
   D94        1.15312  -0.00018  -0.01243   0.02523   0.01280   1.16592
   D95        0.11937   0.00028  -0.01287   0.02135   0.00848   0.12785
   D96       -3.00357   0.00027  -0.01170   0.02039   0.00869  -2.99488
   D97        2.16134   0.00029  -0.01319   0.02210   0.00891   2.17025
   D98       -0.96160   0.00028  -0.01202   0.02114   0.00912  -0.95248
   D99        1.30124  -0.00111  -0.00415   0.02211   0.01796   1.31920
   D100      -2.87559  -0.00102  -0.00419   0.02346   0.01926  -2.85633
   D101      -0.82944  -0.00102  -0.00366   0.02265   0.01899  -0.81044
   D102      -2.81907   0.00087   0.00147   0.01383   0.01530  -2.80377
   D103      -0.71271   0.00096   0.00143   0.01517   0.01660  -0.69611
   D104       1.33344   0.00096   0.00197   0.01436   0.01633   1.34977
   D105      -0.76044   0.00016  -0.00111   0.01815   0.01704  -0.74340
   D106       1.34592   0.00025  -0.00115   0.01949   0.01834   1.36426
   D107      -2.89111   0.00025  -0.00061   0.01868   0.01807  -2.87304
   D108       1.37364   0.00148   0.00241  -0.02443  -0.02203   1.35162
   D109      -1.74506   0.00055   0.00599  -0.04382  -0.03786  -1.78292
   D110      -0.81903   0.00095   0.00020  -0.02203  -0.02181  -0.84083
   D111       2.34546   0.00001   0.00378  -0.04142  -0.03764   2.30782
   D112      -2.86623   0.00169   0.00133  -0.02458  -0.02323  -2.88947
   D113       0.29825   0.00076   0.00491  -0.04397  -0.03907   0.25919
   D114      -1.04162   0.00004  -0.00009  -0.00250  -0.00259  -1.04421
   D115      -3.13603   0.00005  -0.00011  -0.00215  -0.00226  -3.13829
   D116       1.05592   0.00005  -0.00004  -0.00238  -0.00242   1.05350
   D117       3.13014   0.00004   0.00009  -0.00265  -0.00256   3.12758
   D118       1.03572   0.00005   0.00007  -0.00230  -0.00222   1.03350
   D119      -1.05551   0.00005   0.00015  -0.00253  -0.00239  -1.05790
   D120       1.08498  -0.00010  -0.00023  -0.00414  -0.00437   1.08061
   D121      -1.00943  -0.00009  -0.00025  -0.00379  -0.00404  -1.01347
   D122      -3.10066  -0.00009  -0.00017  -0.00403  -0.00420  -3.10486
   D123      -1.00774  -0.00020  -0.00212   0.00788   0.00576  -1.00198
   D124      -3.10359  -0.00013  -0.00228   0.00907   0.00679  -3.09680
   D125       1.08447  -0.00010  -0.00231   0.00928   0.00697   1.09144
   D126      -3.10651  -0.00007  -0.00330   0.01049   0.00719  -3.09932
   D127       1.08083   0.00000  -0.00346   0.01168   0.00822   1.08905
   D128      -1.01430   0.00002  -0.00349   0.01189   0.00840  -1.00590
   D129       1.12323   0.00012  -0.00339   0.01097   0.00758   1.13081
   D130      -0.97262   0.00019  -0.00355   0.01216   0.00861  -0.96401
   D131      -3.06775   0.00021  -0.00358   0.01238   0.00879  -3.05895
   D132      -3.05379  -0.00166   0.00661  -0.00784  -0.00122  -3.05500
   D133       0.05742  -0.00057  -0.00087   0.01669   0.01587   0.07329
   D134       0.06496  -0.00069   0.00306   0.01156   0.01460   0.07957
   D135      -3.10701   0.00041  -0.00441   0.03609   0.03169  -3.07532
   D136       3.10474   0.00088  -0.00235   0.00590   0.00356   3.10831
   D137      -0.03478   0.00082  -0.00419   0.00832   0.00415  -0.03063
   D138      -0.01423   0.00000   0.00114  -0.01324  -0.01209  -0.02632
   D139       3.12943  -0.00006  -0.00070  -0.01082  -0.01150   3.11793
   D140      -3.12377   0.00001   0.00111  -0.00126  -0.00015  -3.12391
   D141       0.02415  -0.00005   0.00063  -0.00172  -0.00109   0.02306
   D142      -0.00068   0.00001  -0.00004  -0.00030  -0.00034  -0.00102
   D143      -3.13595  -0.00006  -0.00052  -0.00076  -0.00128  -3.13723
   D144       3.12590   0.00001  -0.00104   0.00110   0.00006   3.12597
   D145      -0.01485   0.00000  -0.00102   0.00187   0.00085  -0.01400
   D146       0.00266  -0.00001   0.00011   0.00016   0.00027   0.00293
   D147      -3.13810  -0.00001   0.00013   0.00093   0.00106  -3.13704
   D148       3.07799   0.00188  -0.00941   0.00441  -0.00505   3.07294
   D149      -0.07313   0.00090  -0.00497  -0.00485  -0.00983  -0.08296
   D150      -0.03287   0.00077  -0.00200  -0.02035  -0.02234  -0.05521
   D151       3.09920  -0.00020   0.00244  -0.02961  -0.02712   3.07208
   D152      -0.02811   0.00054  -0.00340   0.00823   0.00484  -0.02327
   D153       3.11711   0.00020   0.00140  -0.00070   0.00071   3.11782
   D154       3.11141   0.00060  -0.00157   0.00580   0.00425   3.11566
   D155      -0.02655   0.00026   0.00323  -0.00313   0.00012  -0.02643
   D156      -0.00152   0.00000  -0.00004   0.00043   0.00039  -0.00114
   D157       3.13918   0.00002  -0.00011   0.00108   0.00096   3.14014
   D158       3.13377   0.00006   0.00043   0.00089   0.00133   3.13509
   D159      -0.00872   0.00008   0.00036   0.00154   0.00190  -0.00681
   D160      -0.00244   0.00000  -0.00010  -0.00014  -0.00024  -0.00269
   D161       3.13864   0.00002  -0.00011   0.00091   0.00080   3.13944
   D162       3.13831   0.00000  -0.00012  -0.00091  -0.00103   3.13728
   D163      -0.00379   0.00002  -0.00013   0.00014   0.00001  -0.00378
   D164      -3.12054  -0.00144   0.00710  -0.00965  -0.00257  -3.12312
   D165       0.03113  -0.00119   0.00243  -0.00249  -0.00008   0.03105
   D166       0.03061  -0.00042   0.00263  -0.00031   0.00233   0.03293
   D167      -3.10091  -0.00017  -0.00205   0.00685   0.00482  -3.09609
   D168       0.01958  -0.00033   0.00146  -0.00138   0.00008   0.01967
   D169      -3.13200  -0.00058   0.00610  -0.00848  -0.00239  -3.13439
   D170      -3.12563   0.00001  -0.00333   0.00752   0.00420  -3.12143
   D171       0.00598  -0.00024   0.00130   0.00041   0.00172   0.00770
   D172       0.00175  -0.00001   0.00005  -0.00041  -0.00035   0.00140
   D173      -3.14001  -0.00001   0.00008  -0.00073  -0.00066  -3.14067
   D174      -3.13895  -0.00003   0.00012  -0.00105  -0.00093  -3.13988
   D175       0.00247  -0.00003   0.00015  -0.00138  -0.00123   0.00123
   D176       0.00022   0.00001   0.00002   0.00026   0.00028   0.00051
   D177      -3.14119   0.00001   0.00000   0.00059   0.00059  -3.14061
   D178      -3.14086  -0.00001   0.00003  -0.00079  -0.00076   3.14156
   D179       0.00090  -0.00001   0.00001  -0.00047  -0.00046   0.00045
   D180       3.09927  -0.00088   0.00163   0.00787   0.00952   3.10879
   D181      -0.04677  -0.00055  -0.00077   0.00899   0.00824  -0.03853
   D182      -0.00058  -0.00028   0.00097  -0.00160  -0.00064  -0.00122
   D183       3.13657   0.00005  -0.00143  -0.00048  -0.00192   3.13465
   D184       0.00404   0.00011  -0.00132   0.00823   0.00691   0.01095
   D185      -3.13757   0.00022   0.00019  -0.00380  -0.00361  -3.14117
   D186      -3.13309  -0.00022   0.00108   0.00710   0.00819  -3.12490
   D187       0.00849  -0.00012   0.00259  -0.00493  -0.00233   0.00615
   D188      -0.00274   0.00007   0.00011  -0.00982  -0.00971  -0.01245
   D189       3.12499   0.00006  -0.00016  -0.01919  -0.01933   3.10566
   D190       3.13886  -0.00004  -0.00140   0.00220   0.00080   3.13966
   D191      -0.01659  -0.00005  -0.00166  -0.00717  -0.00882  -0.02541
   D192      -0.00220  -0.00009   0.00163   0.00502   0.00664   0.00444
   D193      -3.13640   0.00005   0.00225  -0.00002   0.00222  -3.13417
   D194      -3.13008  -0.00009   0.00187   0.01435   0.01624  -3.11384
   D195       0.01891   0.00005   0.00250   0.00931   0.01183   0.03073
   D196       0.44220   0.00020   0.00274   0.10028   0.10302   0.54522
   D197       2.54682   0.00017   0.00275   0.10092   0.10368   2.65050
   D198      -1.64606   0.00001   0.00214   0.10251   0.10466  -1.54140
   D199      -2.71339   0.00019   0.00248   0.09078   0.09326  -2.62014
   D200      -0.60877   0.00016   0.00249   0.09143   0.09392  -0.51485
   D201       1.48154   0.00001   0.00188   0.09302   0.09490   1.57643
         Item               Value     Threshold  Converged?
 Maximum Force            0.003313     0.000450     NO 
 RMS     Force            0.000855     0.000300     NO 
 Maximum Displacement     0.554946     0.001800     NO 
 RMS     Displacement     0.107036     0.001200     NO 
 Predicted change in Energy=-4.338560D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.538098   -2.721974   -1.372563
      2          9           0       -6.471427    1.862878   -1.083525
      3          9           0       -7.343267    0.235700    0.062521
      4          9           0       -5.988487    1.636961    1.019158
      5          8           0        4.275975    1.445122    0.369895
      6          8           0        2.382374   -1.709938   -1.625338
      7          8           0        5.022482    0.109608    1.895341
      8          8           0       -2.000865   -3.646546   -2.317492
      9          8           0       -0.471821   -1.896502   -1.796395
     10          7           0       -1.263375   -3.441306    0.031072
     11          7           0       -3.890909   -2.114483   -0.274872
     12          6           0        3.229722    1.786856   -0.560680
     13          6           0        2.968312    0.658178   -1.558540
     14          6           0        1.983969    2.100313    0.279225
     15          6           0        3.727572    3.040982   -1.287567
     16          6           0        2.928865   -0.682197   -0.906035
     17          6           0        3.494537   -0.904539    0.307077
     18          6           0        0.847798    2.734069   -0.493863
     19          6           0        3.411110   -2.175379    1.097835
     20          6           0        5.170047    2.951077   -1.735363
     21          6           0        4.277499    0.179873    0.914752
     22          6           0        3.978930   -3.376065    0.347883
     23          6           0        1.986434   -2.409166    1.523128
     24          6           0       -0.214027    3.237304    0.422446
     25          6           0        5.601685    4.220115   -2.425378
     26          6           0        5.485674   -3.360546    0.331304
     27          6           0        1.043478   -2.900976    0.616845
     28          6           0        1.593896   -2.124969    2.836483
     29          6           0       -1.490077    2.666077    0.421021
     30          6           0        0.053146    4.309967    1.283540
     31          6           0       -0.310416   -3.021288    0.985170
     32          6           0        0.266366   -2.302741    3.222681
     33          6           0       -0.691953   -2.736147    2.310127
     34          6           0       -2.483806    3.157170    1.266967
     35          6           0       -0.939882    4.798517    2.130133
     36          6           0       -2.211209    4.223043    2.123411
     37          6           0       -2.863508   -1.634243   -1.014937
     38          6           0       -2.847811   -0.326126   -1.525093
     39          6           0       -3.931902    0.520172   -1.264873
     40          6           0       -4.982978    0.030032   -0.493811
     41          6           0       -4.921808   -1.299297   -0.019827
     42          6           0       -6.167700    0.915346   -0.137128
     43          1           0        3.782238    0.639270   -2.334219
     44          1           0        2.001914    0.860301   -2.091535
     45          1           0        2.301847    2.786409    1.109544
     46          1           0        1.630360    1.146495    0.752865
     47          1           0        3.064750    3.209647   -2.175251
     48          1           0        3.614425    3.916357   -0.594996
     49          1           0        0.413309    1.984864   -1.207230
     50          1           0        1.227488    3.597123   -1.105363
     51          1           0        4.039299   -2.041383    2.031279
     52          1           0        5.824079    2.760876   -0.842872
     53          1           0        5.303658    2.082832   -2.431684
     54          1           0        3.619873   -4.311851    0.851245
     55          1           0        3.590050   -3.390125   -0.703391
     56          1           0        4.970806    4.417924   -3.324946
     57          1           0        6.665754    4.137168   -2.752513
     58          1           0        5.512825    5.094236   -1.736477
     59          1           0        1.573927   -1.388239   -2.066412
     60          1           0        5.864539   -2.415749   -0.126911
     61          1           0        5.871277   -4.223569   -0.262511
     62          1           0        5.895239   -3.432559    1.367593
     63          1           0        1.370211   -3.183519   -0.399320
     64          1           0        2.335310   -1.758234    3.563563
     65          1           0       -1.714137    1.819138   -0.247725
     66          1           0        1.053418    4.768978    1.288680
     67          1           0       -0.032368   -2.099260    4.262392
     68          1           0       -1.735768   -2.863873    2.632603
     69          1           0       -3.487376    2.703251    1.259674
     70          1           0       -0.720176    5.639667    2.804109
     71          1           0       -2.995773    4.608683    2.790643
     72          1           0       -1.856595   -4.170506    0.364074
     73          1           0       -1.988809    0.029227   -2.118218
     74          1           0       -3.949850    1.552260   -1.651491
     75          1           0       -5.744483   -1.719992    0.589326
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1002693      0.0541623      0.0422961
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2857.1074557244 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440150203763     A.U. after   15 cycles
             Convg  =    0.4156D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001512753    0.000041933   -0.001415952
      2        9           0.000276236    0.000095896    0.000178994
      3        9           0.000074224   -0.000262915    0.000086587
      4        9          -0.000259370   -0.000056294   -0.000016185
      5        8          -0.000535373    0.000653977   -0.000246289
      6        8           0.001005489   -0.000968793   -0.001105274
      7        8          -0.000356542    0.000714485    0.000358760
      8        8           0.000127780   -0.000257485    0.000278911
      9        8           0.000326992   -0.000080234    0.000581382
     10        7           0.000479270    0.000028271    0.000286833
     11        7           0.000578876    0.000461758    0.000575207
     12        6           0.001251808    0.000444126   -0.000413667
     13        6           0.000011502    0.000503093   -0.000156652
     14        6           0.000203591    0.000304138    0.000896053
     15        6          -0.000928137   -0.000474210   -0.000354531
     16        6          -0.001207635    0.000018406   -0.000109042
     17        6          -0.000195146    0.001136017    0.000434333
     18        6           0.000440993   -0.000601293   -0.000007412
     19        6           0.001320128   -0.001811269   -0.000481533
     20        6          -0.000767149   -0.000310330   -0.000340866
     21        6           0.000294852   -0.000934387    0.001475967
     22        6           0.000105619    0.000452551    0.000074692
     23        6           0.000257371    0.001699175    0.000842063
     24        6          -0.000379106   -0.000631316    0.000148715
     25        6           0.000101283    0.000131259    0.000151873
     26        6          -0.000034438    0.000185212    0.000086102
     27        6          -0.001248163    0.001169713    0.000525463
     28        6          -0.000120746   -0.000575379   -0.000674123
     29        6           0.000898939    0.000653675   -0.000205292
     30        6           0.000096950   -0.000414579    0.000025174
     31        6          -0.000087277    0.001185819   -0.000764577
     32        6           0.000330749    0.000710363    0.000196956
     33        6          -0.000513593   -0.000281398    0.002101008
     34        6           0.000429087   -0.000610056    0.000394664
     35        6           0.000154163    0.000269715   -0.000258577
     36        6          -0.000110635    0.000180236   -0.000172429
     37        6          -0.002105805    0.000695604   -0.001450926
     38        6           0.000260376    0.000157127   -0.000059484
     39        6          -0.000807573   -0.000438456    0.000593301
     40        6          -0.000430203    0.000064122   -0.000278149
     41        6           0.000907922   -0.000267925    0.000443654
     42        6           0.000119204   -0.000559019   -0.000234229
     43        1          -0.000411382    0.000122374   -0.000286852
     44        1           0.000300437   -0.000064935   -0.000065927
     45        1          -0.000218379   -0.000419663    0.000520916
     46        1           0.000209887   -0.000003894    0.000203076
     47        1           0.000045547   -0.000432181   -0.000676955
     48        1          -0.000294043   -0.000176685   -0.000148354
     49        1           0.000413022   -0.000019095   -0.000603296
     50        1          -0.000277991    0.000058502    0.000029469
     51        1           0.000050420   -0.000458828    0.000387906
     52        1          -0.000204794    0.000046384    0.000204774
     53        1           0.000259564    0.000323035   -0.000227702
     54        1           0.000384404    0.000433272    0.000170703
     55        1           0.000252070   -0.000171001   -0.000611337
     56        1           0.000190872   -0.000118484   -0.000282964
     57        1          -0.000229607    0.000231302   -0.000066063
     58        1          -0.000079535   -0.000200708    0.000220735
     59        1          -0.001201305    0.000076806   -0.000585031
     60        1          -0.000296097   -0.000203481   -0.000233472
     61        1           0.000037610    0.000273775   -0.000146541
     62        1          -0.000105494    0.000132999    0.000322381
     63        1          -0.000345293   -0.000736659   -0.000077556
     64        1           0.000188660   -0.000163957    0.000090537
     65        1          -0.000285056   -0.000297521    0.000022240
     66        1           0.000049466    0.000117821   -0.000022938
     67        1          -0.000273393   -0.000373822   -0.000042211
     68        1           0.000112362   -0.000485537    0.000060786
     69        1          -0.000161965    0.000122538    0.000022218
     70        1           0.000012917   -0.000010544    0.000014125
     71        1          -0.000056301    0.000027089   -0.000010404
     72        1          -0.000039030   -0.000134739    0.000023264
     73        1          -0.000181739    0.000161873   -0.000037051
     74        1           0.000153550    0.000004782   -0.000228675
     75        1           0.000521348   -0.000082149    0.000068698
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002105805 RMS     0.000536975

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004396261 RMS     0.000713846
 Search for a local minimum.
 Step number  29 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   27   28   29
 DE=  1.99D-05 DEPred=-4.34D-04 R=-4.58D-02
 Trust test=-4.58D-02 RLast= 4.31D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00188   0.00233   0.00258   0.00300   0.00343
     Eigenvalues ---    0.00417   0.00469   0.00470   0.00499   0.00515
     Eigenvalues ---    0.00595   0.00787   0.01069   0.01129   0.01235
     Eigenvalues ---    0.01327   0.01436   0.01502   0.01569   0.01638
     Eigenvalues ---    0.01691   0.01716   0.01788   0.01883   0.01990
     Eigenvalues ---    0.02075   0.02147   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02164
     Eigenvalues ---    0.02171   0.02176   0.02199   0.02221   0.02248
     Eigenvalues ---    0.02255   0.02294   0.02317   0.02421   0.02809
     Eigenvalues ---    0.03424   0.03564   0.03657   0.03757   0.03793
     Eigenvalues ---    0.04004   0.04504   0.04766   0.04878   0.04897
     Eigenvalues ---    0.04958   0.04988   0.05235   0.05408   0.05474
     Eigenvalues ---    0.05577   0.05636   0.05652   0.05689   0.05705
     Eigenvalues ---    0.05721   0.06148   0.07328   0.08064   0.08117
     Eigenvalues ---    0.08346   0.08503   0.08635   0.09057   0.09432
     Eigenvalues ---    0.09490   0.10103   0.10267   0.10313   0.10585
     Eigenvalues ---    0.12026   0.12055   0.12149   0.12293   0.12443
     Eigenvalues ---    0.13021   0.13437   0.15488   0.15764   0.15903
     Eigenvalues ---    0.15962   0.15981   0.15982   0.15996   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16007   0.16011   0.16020   0.16060
     Eigenvalues ---    0.16205   0.16238   0.16311   0.18144   0.18483
     Eigenvalues ---    0.20136   0.20783   0.21271   0.21890   0.21984
     Eigenvalues ---    0.21996   0.22041   0.22127   0.22181   0.22399
     Eigenvalues ---    0.22726   0.22965   0.23236   0.23497   0.23517
     Eigenvalues ---    0.23588   0.23935   0.24119   0.24619   0.24752
     Eigenvalues ---    0.24970   0.25003   0.25024   0.25091   0.25382
     Eigenvalues ---    0.25926   0.26400   0.27163   0.28042   0.28872
     Eigenvalues ---    0.29393   0.29702   0.29962   0.30041   0.30207
     Eigenvalues ---    0.30503   0.30976   0.31546   0.31984   0.32495
     Eigenvalues ---    0.32697   0.33168   0.33788   0.33854   0.33891
     Eigenvalues ---    0.33943   0.34002   0.34049   0.34136   0.34162
     Eigenvalues ---    0.34163   0.34240   0.34261   0.34266   0.34272
     Eigenvalues ---    0.34284   0.34326   0.34352   0.34453   0.34571
     Eigenvalues ---    0.34845   0.35118   0.35184   0.35189   0.35204
     Eigenvalues ---    0.35223   0.35257   0.35272   0.35275   0.35393
     Eigenvalues ---    0.35496   0.35692   0.35796   0.36903   0.37478
     Eigenvalues ---    0.38226   0.41220   0.42230   0.42358   0.42577
     Eigenvalues ---    0.43593   0.44018   0.44761   0.45705   0.45946
     Eigenvalues ---    0.46424   0.46463   0.46486   0.46539   0.46740
     Eigenvalues ---    0.47139   0.47501   0.47602   0.49439   0.50473
     Eigenvalues ---    0.51469   0.51544   0.51931   0.52841   0.53798
     Eigenvalues ---    0.54273   0.56443   0.64935   0.70747   0.79140
     Eigenvalues ---    0.83608   0.95687   0.96028   1.267931000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27
 RFO step:  Lambda=-3.00862344D-04.
 DIIS coeffs:      0.49295      0.51900     -0.01195
 Iteration  1 RMS(Cart)=  0.07516132 RMS(Int)=  0.00097245
 Iteration  2 RMS(Cart)=  0.00367205 RMS(Int)=  0.00000887
 Iteration  3 RMS(Cart)=  0.00000415 RMS(Int)=  0.00000883
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000883
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64688  -0.00020   0.00106   0.00036   0.00142   2.64830
    R2        2.67113  -0.00049  -0.00175   0.00161  -0.00014   2.67099
    R3        3.02539   0.00088   0.00151  -0.00050   0.00102   3.02641
    R4        3.30986  -0.00030   0.00109  -0.00413  -0.00305   3.30682
    R5        2.59501  -0.00024  -0.00050   0.00050   0.00000   2.59501
    R6        2.59363   0.00010   0.00005  -0.00020  -0.00015   2.59349
    R7        2.59784   0.00012   0.00002   0.00007   0.00009   2.59793
    R8        2.72369   0.00117  -0.00022  -0.00064  -0.00085   2.72284
    R9        2.60325   0.00107   0.00094  -0.00189  -0.00096   2.60229
   R10        2.58575   0.00026  -0.00158   0.00462   0.00305   2.58880
   R11        1.84345  -0.00041  -0.00141   0.00042  -0.00099   1.84246
   R12        2.33095   0.00070   0.00018  -0.00031  -0.00013   2.33083
   R13        2.66903   0.00156   0.00064  -0.00122  -0.00058   2.66845
   R14        1.88455  -0.00006   0.00014   0.00095   0.00108   1.88564
   R15        2.55908   0.00160   0.00069  -0.00016   0.00053   2.55961
   R16        2.52993   0.00131   0.00061  -0.00057   0.00003   2.52996
   R17        2.88947  -0.00046   0.00006  -0.00019  -0.00013   2.88934
   R18        2.90034   0.00214  -0.00024   0.00184   0.00160   2.90194
   R19        2.89631   0.00261   0.00060  -0.00088  -0.00028   2.89603
   R20        2.81812   0.00014  -0.00124   0.00128   0.00004   2.81816
   R21        2.12501   0.00049   0.00020  -0.00025  -0.00005   2.12495
   R22        2.12025   0.00026  -0.00004   0.00057   0.00053   2.12078
   R23        2.85980   0.00169   0.00032   0.00028   0.00060   2.86040
   R24        2.12222   0.00066  -0.00037   0.00055   0.00018   2.12241
   R25        2.12049   0.00024  -0.00017   0.00014  -0.00003   2.12047
   R26        2.85926   0.00071   0.00025  -0.00064  -0.00039   2.85887
   R27        2.11764   0.00074   0.00012   0.00021   0.00034   2.11798
   R28        2.12015   0.00015  -0.00067   0.00101   0.00035   2.12050
   R29        2.56409   0.00253   0.00128  -0.00312  -0.00184   2.56224
   R30        2.83288   0.00182  -0.00134   0.00112  -0.00022   2.83266
   R31        2.77619   0.00116  -0.00023   0.00066   0.00042   2.77661
   R32        2.81585   0.00066  -0.00018   0.00013  -0.00005   2.81580
   R33        2.12036   0.00064  -0.00004   0.00048   0.00044   2.12080
   R34        2.12370   0.00015   0.00067  -0.00109  -0.00042   2.12328
   R35        2.88237   0.00117   0.00085  -0.00128  -0.00043   2.88194
   R36        2.84417  -0.00037  -0.00230   0.00194  -0.00036   2.84381
   R37        2.14123   0.00022   0.00028   0.00030   0.00058   2.14181
   R38        2.84897  -0.00002  -0.00016   0.00016   0.00000   2.84897
   R39        2.12161   0.00027   0.00006   0.00005   0.00011   2.12172
   R40        2.11832   0.00046   0.00032  -0.00007   0.00024   2.11856
   R41        2.84766   0.00054   0.00033  -0.00015   0.00019   2.84784
   R42        2.11952   0.00057  -0.00048   0.00122   0.00073   2.12025
   R43        2.11835   0.00068  -0.00014   0.00052   0.00038   2.11874
   R44        2.64048  -0.00006  -0.00108   0.00125   0.00016   2.64063
   R45        2.64545  -0.00002   0.00082  -0.00144  -0.00062   2.64483
   R46        2.64197   0.00078   0.00062  -0.00061   0.00001   2.64198
   R47        2.64796  -0.00023  -0.00017  -0.00001  -0.00018   2.64778
   R48        2.10970   0.00036   0.00020  -0.00002   0.00018   2.10988
   R49        2.10951   0.00033   0.00014   0.00002   0.00016   2.10967
   R50        2.10988   0.00030   0.00016   0.00001   0.00016   2.11004
   R51        2.10952   0.00043   0.00032  -0.00025   0.00006   2.10958
   R52        2.10949   0.00031   0.00012   0.00011   0.00023   2.10972
   R53        2.11009   0.00036   0.00026  -0.00015   0.00012   2.11021
   R54        2.66121   0.00202   0.00030   0.00032   0.00060   2.66181
   R55        2.08657  -0.00022  -0.00023   0.00148   0.00125   2.08781
   R56        2.63418  -0.00100  -0.00087   0.00026  -0.00059   2.63359
   R57        2.08113  -0.00009   0.00012  -0.00019  -0.00007   2.08106
   R58        2.63500   0.00039  -0.00003   0.00035   0.00032   2.63532
   R59        2.08276  -0.00035  -0.00057  -0.00017  -0.00074   2.08202
   R60        2.63311  -0.00028  -0.00033   0.00020  -0.00013   2.63297
   R61        2.07978  -0.00003  -0.00012   0.00007  -0.00005   2.07973
   R62        2.66068   0.00202   0.00125   0.00032   0.00156   2.66224
   R63        2.63139  -0.00116  -0.00019  -0.00053  -0.00071   2.63067
   R64        2.08011   0.00007  -0.00008   0.00008   0.00000   2.08011
   R65        2.07857   0.00032  -0.00001   0.00035   0.00034   2.07892
   R66        2.63472  -0.00019  -0.00010   0.00016   0.00005   2.63478
   R67        2.08149  -0.00018   0.00066  -0.00125  -0.00058   2.08090
   R68        2.63716  -0.00008  -0.00041   0.00060   0.00019   2.63735
   R69        2.07874   0.00001  -0.00012   0.00015   0.00003   2.07877
   R70        2.07823  -0.00005  -0.00018   0.00023   0.00005   2.07828
   R71        2.65348  -0.00003  -0.00020  -0.00020  -0.00041   2.65308
   R72        2.64507   0.00036  -0.00018  -0.00006  -0.00025   2.64482
   R73        2.08381   0.00020  -0.00033   0.00072   0.00039   2.08420
   R74        2.63177   0.00040  -0.00034  -0.00015  -0.00049   2.63127
   R75        2.08299   0.00002  -0.00028   0.00027  -0.00001   2.08298
   R76        2.66948   0.00105   0.00020   0.00024   0.00044   2.66992
   R77        2.87498   0.00080   0.00005  -0.00012  -0.00007   2.87490
   R78        2.09141   0.00047   0.00005   0.00008   0.00013   2.09154
    A1        2.01799   0.00051  -0.00129   0.00414   0.00285   2.02084
    A2        1.93005  -0.00002  -0.00034  -0.00236  -0.00269   1.92736
    A3        1.87304   0.00017   0.00189  -0.00144   0.00045   1.87350
    A4        1.97777  -0.00084   0.00040  -0.00005   0.00035   1.97812
    A5        1.84355  -0.00120  -0.00235   0.00128  -0.00106   1.84249
    A6        1.80274   0.00149   0.00211  -0.00223  -0.00011   1.80263
    A7        2.06455   0.00040   0.00166   0.00052   0.00216   2.06671
    A8        1.89756  -0.00089   0.00092  -0.00218  -0.00126   1.89630
    A9        2.18269   0.00051   0.00620   0.00873   0.01496   2.19765
   A10        2.11673  -0.00013  -0.00321  -0.00471  -0.00790   2.10883
   A11        1.97494  -0.00041  -0.00165  -0.00429  -0.00591   1.96903
   A12        2.06278   0.00004   0.00034  -0.00073  -0.00038   2.06240
   A13        1.95027  -0.00039   0.00085   0.00103   0.00189   1.95216
   A14        1.85907   0.00051   0.00131  -0.00156  -0.00025   1.85882
   A15        1.83840  -0.00003   0.00084  -0.00279  -0.00195   1.83645
   A16        1.94886  -0.00053  -0.00281   0.00244  -0.00036   1.94850
   A17        1.92841   0.00013   0.00001   0.00072   0.00073   1.92914
   A18        1.93486   0.00035   0.00006  -0.00022  -0.00016   1.93470
   A19        1.96323   0.00031  -0.00190   0.00265   0.00075   1.96398
   A20        1.91647   0.00001   0.00034   0.00059   0.00092   1.91739
   A21        1.90106  -0.00021  -0.00059   0.00008  -0.00051   1.90055
   A22        1.88163   0.00008   0.00074  -0.00081  -0.00007   1.88155
   A23        1.92515  -0.00028   0.00000  -0.00049  -0.00049   1.92467
   A24        1.87421   0.00008   0.00159  -0.00224  -0.00065   1.87357
   A25        1.99913  -0.00037  -0.00322   0.00234  -0.00089   1.99824
   A26        1.87510   0.00047   0.00071   0.00054   0.00125   1.87635
   A27        1.88932   0.00000   0.00137  -0.00062   0.00075   1.89007
   A28        1.91172   0.00005   0.00076  -0.00402  -0.00326   1.90846
   A29        1.91241  -0.00003   0.00011   0.00181   0.00192   1.91433
   A30        1.87174  -0.00010   0.00049  -0.00017   0.00032   1.87206
   A31        1.98386   0.00037   0.00039  -0.00040  -0.00001   1.98384
   A32        1.88254   0.00005   0.00025  -0.00020   0.00005   1.88259
   A33        1.88906   0.00013  -0.00057   0.00015  -0.00042   1.88864
   A34        1.91601  -0.00026   0.00116  -0.00099   0.00018   1.91618
   A35        1.90202  -0.00028  -0.00071   0.00074   0.00003   1.90205
   A36        1.88799  -0.00002  -0.00059   0.00077   0.00018   1.88817
   A37        2.04389  -0.00330   0.00367  -0.00510  -0.00144   2.04246
   A38        2.10996   0.00263  -0.00389   0.00464   0.00075   2.11071
   A39        2.12639   0.00065   0.00055   0.00062   0.00116   2.12755
   A40        2.19854   0.00440  -0.00161   0.00131  -0.00030   2.19824
   A41        2.06128  -0.00136   0.00079   0.00005   0.00082   2.06209
   A42        2.02331  -0.00303   0.00084  -0.00149  -0.00064   2.02267
   A43        1.94152   0.00107   0.00214  -0.00439  -0.00225   1.93927
   A44        1.91334  -0.00004  -0.00016   0.00337   0.00322   1.91656
   A45        1.92402  -0.00051  -0.00219  -0.00042  -0.00261   1.92141
   A46        1.91827  -0.00062   0.00120  -0.00073   0.00048   1.91875
   A47        1.89231  -0.00004  -0.00071   0.00247   0.00176   1.89407
   A48        1.87305   0.00010  -0.00039  -0.00018  -0.00057   1.87248
   A49        1.96845  -0.00057  -0.00092   0.00179   0.00087   1.96932
   A50        1.91072   0.00248   0.00096   0.00339   0.00435   1.91507
   A51        1.87910  -0.00116   0.00043  -0.00217  -0.00174   1.87736
   A52        1.94878  -0.00018   0.00068  -0.00337  -0.00270   1.94608
   A53        1.86685   0.00103  -0.00053   0.00056   0.00003   1.86688
   A54        1.88638  -0.00176  -0.00068  -0.00035  -0.00102   1.88536
   A55        1.93734   0.00010  -0.00003  -0.00002  -0.00005   1.93729
   A56        1.90728   0.00003   0.00018  -0.00044  -0.00025   1.90703
   A57        1.92143  -0.00012   0.00092  -0.00130  -0.00038   1.92105
   A58        1.91734  -0.00010  -0.00028   0.00032   0.00004   1.91738
   A59        1.91086   0.00004  -0.00033   0.00033  -0.00001   1.91086
   A60        1.86832   0.00004  -0.00047   0.00115   0.00068   1.86899
   A61        1.94702   0.00026   0.00172  -0.00214  -0.00040   1.94662
   A62        2.11037   0.00018  -0.00095   0.00214   0.00117   2.11154
   A63        2.22518  -0.00044  -0.00072  -0.00003  -0.00074   2.22444
   A64        1.94930   0.00020  -0.00070   0.00147   0.00077   1.95007
   A65        1.89330   0.00011   0.00138  -0.00259  -0.00121   1.89209
   A66        1.91966  -0.00019  -0.00107   0.00243   0.00136   1.92102
   A67        1.91094  -0.00018  -0.00091   0.00159   0.00068   1.91162
   A68        1.91419   0.00003   0.00139  -0.00203  -0.00064   1.91355
   A69        1.87482   0.00001  -0.00007  -0.00096  -0.00103   1.87378
   A70        2.10621   0.00351   0.00034  -0.00160  -0.00124   2.10497
   A71        2.09323  -0.00369  -0.00165  -0.00063  -0.00225   2.09098
   A72        2.08372   0.00018   0.00121   0.00234   0.00351   2.08723
   A73        2.10806  -0.00031   0.00039   0.00006   0.00044   2.10850
   A74        2.09504   0.00033  -0.00036  -0.00062  -0.00098   2.09406
   A75        2.07994  -0.00001  -0.00003   0.00061   0.00058   2.08052
   A76        1.93494  -0.00005   0.00024  -0.00045  -0.00021   1.93473
   A77        1.92249  -0.00004   0.00013  -0.00026  -0.00013   1.92236
   A78        1.93246  -0.00007   0.00012  -0.00027  -0.00015   1.93231
   A79        1.89198   0.00005  -0.00006   0.00024   0.00018   1.89216
   A80        1.88965   0.00007  -0.00026   0.00047   0.00021   1.88986
   A81        1.89110   0.00006  -0.00019   0.00031   0.00012   1.89122
   A82        1.93113  -0.00001   0.00082  -0.00080   0.00002   1.93115
   A83        1.92121  -0.00001   0.00023  -0.00058  -0.00034   1.92086
   A84        1.93465   0.00006   0.00052  -0.00052   0.00000   1.93465
   A85        1.89520  -0.00001  -0.00013  -0.00027  -0.00040   1.89480
   A86        1.88709   0.00001  -0.00118   0.00212   0.00094   1.88803
   A87        1.89349  -0.00004  -0.00032   0.00011  -0.00021   1.89328
   A88        2.10509  -0.00096  -0.00060  -0.00123  -0.00188   2.10321
   A89        2.07977   0.00037  -0.00025  -0.00356  -0.00376   2.07602
   A90        2.09825   0.00058   0.00070   0.00488   0.00563   2.10387
   A91        2.09564   0.00111  -0.00001  -0.00092  -0.00096   2.09468
   A92        2.09234  -0.00030   0.00040  -0.00058  -0.00017   2.09216
   A93        2.09521  -0.00081  -0.00038   0.00150   0.00113   2.09633
   A94        2.10128  -0.00009  -0.00032   0.00009  -0.00022   2.10105
   A95        2.09456  -0.00003  -0.00024  -0.00025  -0.00049   2.09407
   A96        2.08734   0.00012   0.00055   0.00017   0.00072   2.08806
   A97        2.10121  -0.00007   0.00019  -0.00063  -0.00044   2.10078
   A98        2.08913  -0.00008  -0.00017  -0.00071  -0.00088   2.08824
   A99        2.09284   0.00015  -0.00002   0.00134   0.00132   2.09417
   A100       2.09139   0.00238   0.00335   0.00357   0.00694   2.09833
   A101       2.10957  -0.00211  -0.00295  -0.00373  -0.00666   2.10290
   A102       2.08214  -0.00026  -0.00037   0.00007  -0.00036   2.08178
   A103       2.11012  -0.00032  -0.00076  -0.00002  -0.00079   2.10933
   A104       2.09045   0.00001   0.00025   0.00044   0.00071   2.09115
   A105       2.08262   0.00031   0.00051  -0.00043   0.00008   2.08271
   A106       2.08662   0.00024   0.00091   0.00110   0.00198   2.08859
   A107       2.10544  -0.00002  -0.00008  -0.00027  -0.00034   2.10510
   A108       2.09106  -0.00022  -0.00081  -0.00083  -0.00162   2.08944
   A109       2.09738  -0.00024  -0.00001  -0.00024  -0.00025   2.09713
   A110       2.09459   0.00006   0.00068  -0.00089  -0.00021   2.09438
   A111       2.09122   0.00018  -0.00067   0.00113   0.00046   2.09168
   A112       2.09640   0.00024  -0.00014   0.00032   0.00018   2.09658
   A113       2.09212  -0.00010   0.00006  -0.00003   0.00003   2.09215
   A114       2.09466  -0.00014   0.00008  -0.00029  -0.00021   2.09446
   A115       2.09016   0.00017   0.00030  -0.00014   0.00015   2.09031
   A116       2.09587  -0.00004  -0.00016   0.00009  -0.00008   2.09580
   A117       2.09715  -0.00013  -0.00014   0.00006  -0.00008   2.09707
   A118       2.05495   0.00084   0.00281  -0.00504  -0.00223   2.05272
   A119       2.08967  -0.00059  -0.00225   0.00418   0.00194   2.09162
   A120       2.13815  -0.00024  -0.00072   0.00098   0.00026   2.13841
   A121       2.07952   0.00034   0.00059  -0.00055   0.00003   2.07955
   A122       2.09942  -0.00031  -0.00090   0.00018  -0.00072   2.09870
   A123       2.10423  -0.00003   0.00031   0.00038   0.00070   2.10493
   A124       2.06539   0.00019   0.00007  -0.00008  -0.00001   2.06539
   A125       2.11009  -0.00009  -0.00006   0.00001  -0.00004   2.11005
   A126       2.10765  -0.00010   0.00001   0.00004   0.00006   2.10771
   A127       2.07634   0.00010   0.00009   0.00010   0.00020   2.07653
   A128       2.10914  -0.00044   0.00156  -0.00142   0.00015   2.10929
   A129       2.09747   0.00034  -0.00157   0.00123  -0.00034   2.09713
   A130       2.14411  -0.00043  -0.00034   0.00022  -0.00012   2.14399
   A131       2.03285   0.00026   0.00108  -0.00112  -0.00004   2.03281
   A132       2.10622   0.00016  -0.00075   0.00091   0.00016   2.10638
   A133       1.82605  -0.00034  -0.00014  -0.00041  -0.00054   1.82551
   A134       1.81967  -0.00004   0.00000  -0.00029  -0.00029   1.81938
   A135       1.99565   0.00017   0.00023   0.00031   0.00054   1.99619
   A136       1.82270  -0.00003  -0.00059   0.00147   0.00088   1.82358
   A137       1.99647   0.00047  -0.00042   0.00072   0.00030   1.99677
   A138       1.98356  -0.00029   0.00082  -0.00171  -0.00089   1.98267
    D1        2.64293   0.00047  -0.00267   0.01189   0.00922   2.65215
    D2       -0.65095   0.00021   0.00965   0.00919   0.01884  -0.63210
    D3        0.34479   0.00051  -0.00090   0.00826   0.00736   0.35215
    D4       -2.94909   0.00025   0.01142   0.00556   0.01698  -2.93211
    D5       -1.64105   0.00144   0.00047   0.00805   0.00852  -1.63253
    D6        1.34826   0.00118   0.01279   0.00536   0.01815   1.36640
    D7        1.26470   0.00017  -0.00794  -0.01646  -0.02440   1.24029
    D8       -1.84680   0.00001  -0.00293  -0.02079  -0.02373  -1.87053
    D9       -2.85623   0.00020  -0.00976  -0.01163  -0.02138  -2.87762
   D10        0.31546   0.00004  -0.00475  -0.01596  -0.02071   0.29475
   D11       -0.77517  -0.00058  -0.00937  -0.01214  -0.02150  -0.79667
   D12        2.39652  -0.00074  -0.00435  -0.01647  -0.02082   2.37570
   D13       -0.75579  -0.00008   0.00438   0.00442   0.00881  -0.74698
   D14        1.37686  -0.00064   0.00229   0.00704   0.00933   1.38619
   D15       -2.85030  -0.00001   0.00338   0.00472   0.00810  -2.84220
   D16       -2.87977  -0.00040  -0.00293   0.00758   0.00464  -2.87513
   D17        0.29689  -0.00033  -0.00438   0.00828   0.00389   0.30078
   D18       -0.74701   0.00090   0.08649   0.00617   0.09266  -0.65435
   D19        2.47547   0.00115   0.08180   0.00398   0.08578   2.56125
   D20       -0.99202   0.00095   0.03204   0.04446   0.07649  -0.91553
   D21        2.16410   0.00053   0.02976   0.05219   0.08195   2.24606
   D22        2.29105   0.00118   0.02075   0.04711   0.06786   2.35891
   D23       -0.83601   0.00076   0.01847   0.05484   0.07332  -0.76269
   D24       -3.11758  -0.00014   0.00655  -0.00691  -0.00038  -3.11796
   D25       -0.00698   0.00002   0.00135  -0.00240  -0.00105  -0.00803
   D26        0.00536  -0.00013   0.00024   0.00089   0.00113   0.00649
   D27       -3.13909  -0.00016  -0.00189   0.00250   0.00061  -3.13849
   D28        0.76677   0.00031   0.00328  -0.00907  -0.00578   0.76099
   D29       -1.32865   0.00000   0.00337  -0.01018  -0.00681  -1.33546
   D30        2.90668   0.00001   0.00160  -0.00786  -0.00626   2.90042
   D31       -1.31350   0.00028   0.00295  -0.00945  -0.00650  -1.32000
   D32        2.87426  -0.00003   0.00304  -0.01056  -0.00752   2.86674
   D33        0.82641  -0.00001   0.00126  -0.00824  -0.00697   0.81943
   D34        2.80761   0.00012   0.00487  -0.01144  -0.00656   2.80105
   D35        0.71219  -0.00020   0.00496  -0.01255  -0.00759   0.70460
   D36       -1.33566  -0.00018   0.00319  -0.01023  -0.00704  -1.34271
   D37        2.94911   0.00052  -0.00915  -0.02240  -0.03155   2.91756
   D38        0.82128   0.00035  -0.00853  -0.01917  -0.02771   0.79358
   D39       -1.19480   0.00023  -0.01017  -0.01893  -0.02910  -1.22390
   D40       -1.20053   0.00006  -0.00893  -0.02067  -0.02960  -1.23013
   D41        2.95483  -0.00011  -0.00831  -0.01745  -0.02577   2.92906
   D42        0.93874  -0.00023  -0.00995  -0.01721  -0.02716   0.91158
   D43        0.95790   0.00010  -0.01090  -0.01814  -0.02903   0.92887
   D44       -1.16993  -0.00007  -0.01028  -0.01491  -0.02519  -1.19512
   D45        3.09718  -0.00019  -0.01192  -0.01467  -0.02659   3.07059
   D46        0.79082  -0.00036   0.00762   0.00613   0.01374   0.80457
   D47        2.91953  -0.00041   0.00954   0.00446   0.01400   2.93352
   D48       -1.32476  -0.00034   0.00867   0.00534   0.01401  -1.31074
   D49       -1.31807   0.00004   0.00609   0.00617   0.01226  -1.30582
   D50        0.81063   0.00000   0.00800   0.00451   0.01251   0.82314
   D51        2.84953   0.00007   0.00714   0.00539   0.01253   2.86206
   D52        2.79500   0.00039   0.00965   0.00267   0.01231   2.80731
   D53       -1.35948   0.00034   0.01156   0.00100   0.01257  -1.34692
   D54        0.67942   0.00041   0.01070   0.00188   0.01258   0.69200
   D55        2.86628  -0.00033  -0.01773  -0.00050  -0.01822   2.84806
   D56       -0.35702  -0.00049  -0.01319   0.00191  -0.01128  -0.36831
   D57       -1.30145  -0.00007  -0.01800   0.00134  -0.01665  -1.31810
   D58        1.75844  -0.00023  -0.01346   0.00375  -0.00972   1.74872
   D59        0.73999  -0.00008  -0.01566  -0.00208  -0.01773   0.72226
   D60       -2.48331  -0.00024  -0.01112   0.00033  -0.01080  -2.49411
   D61       -2.95670  -0.00053  -0.02343  -0.00559  -0.02903  -2.98573
   D62        1.20122  -0.00043  -0.02626  -0.00407  -0.03033   1.17090
   D63       -0.85694  -0.00022  -0.02439  -0.00564  -0.03002  -0.88696
   D64       -0.84898  -0.00014  -0.02415  -0.00628  -0.03044  -0.87942
   D65       -2.97424  -0.00003  -0.02698  -0.00476  -0.03173  -3.00597
   D66        1.25079   0.00017  -0.02511  -0.00633  -0.03143   1.21936
   D67        1.19976  -0.00025  -0.02305  -0.00779  -0.03084   1.16892
   D68       -0.92550  -0.00014  -0.02588  -0.00627  -0.03214  -0.95764
   D69       -2.98365   0.00006  -0.02401  -0.00784  -0.03184  -3.01549
   D70       -3.12849  -0.00002   0.00584   0.00157   0.00740  -3.12109
   D71       -1.01118  -0.00006   0.00559   0.00166   0.00725  -1.00393
   D72        1.03606  -0.00006   0.00566   0.00205   0.00770   1.04376
   D73        1.04465  -0.00016   0.00440   0.00282   0.00722   1.05187
   D74       -3.12122  -0.00019   0.00415   0.00291   0.00707  -3.11415
   D75       -1.07398  -0.00019   0.00422   0.00329   0.00752  -1.06646
   D76       -1.02017   0.00019   0.00486   0.00202   0.00688  -1.01329
   D77        1.09714   0.00015   0.00461   0.00212   0.00673   1.10387
   D78       -3.13881   0.00015   0.00468   0.00250   0.00718  -3.13163
   D79       -0.18088  -0.00022   0.01517   0.02508   0.04027  -0.14061
   D80        2.94831  -0.00040   0.01940   0.01173   0.03114   2.97945
   D81        3.04548   0.00022   0.01014   0.02304   0.03317   3.07864
   D82       -0.10852   0.00004   0.01437   0.00969   0.02404  -0.08449
   D83        1.03206  -0.00096  -0.01062  -0.02187  -0.03248   0.99958
   D84       -1.14904  -0.00219  -0.01156  -0.02134  -0.03290  -1.18194
   D85        3.08746  -0.00077  -0.01152  -0.02154  -0.03305   3.05441
   D86       -2.09736  -0.00078  -0.01476  -0.00878  -0.02354  -2.12091
   D87        2.00472  -0.00201  -0.01571  -0.00825  -0.02396   1.98076
   D88       -0.04196  -0.00060  -0.01567  -0.00845  -0.02412  -0.06607
   D89        0.16433   0.00022  -0.00523  -0.01533  -0.02056   0.14377
   D90       -2.93615   0.00029  -0.00698  -0.01448  -0.02146  -2.95761
   D91       -2.98843   0.00010  -0.00143  -0.02733  -0.02877  -3.01720
   D92        0.19427   0.00017  -0.00318  -0.02648  -0.02967   0.16461
   D93       -1.99454   0.00001  -0.00578   0.03802   0.03224  -1.96229
   D94        1.16592   0.00000  -0.00594   0.03516   0.02922   1.19514
   D95        0.12785   0.00025  -0.00373   0.03887   0.03514   0.16299
   D96       -2.99488   0.00024  -0.00389   0.03600   0.03211  -2.96277
   D97        2.17025  -0.00001  -0.00393   0.03967   0.03574   2.20599
   D98       -0.95248  -0.00002  -0.00409   0.03680   0.03272  -0.91976
   D99        1.31920  -0.00123  -0.00892   0.01918   0.01026   1.32946
   D100      -2.85633  -0.00125  -0.00958   0.02037   0.01079  -2.84554
   D101      -0.81044  -0.00128  -0.00947   0.01907   0.00961  -0.80084
   D102      -2.80377   0.00147  -0.00782   0.02242   0.01460  -2.78917
   D103      -0.69611   0.00145  -0.00848   0.02361   0.01512  -0.68099
   D104       1.34977   0.00142  -0.00837   0.02231   0.01394   1.36372
   D105      -0.74340  -0.00014  -0.00859   0.02047   0.01188  -0.73152
   D106       1.36426  -0.00016  -0.00925   0.02165   0.01240   1.37666
   D107      -2.87304  -0.00019  -0.00914   0.02036   0.01122  -2.86182
   D108       1.35162   0.00103   0.01106  -0.00002   0.01102   1.36264
   D109      -1.78292   0.00120   0.01893  -0.01666   0.00229  -1.78063
   D110      -0.84083   0.00007   0.01105  -0.00242   0.00862  -0.83222
   D111       2.30782   0.00023   0.01892  -0.01906  -0.00012   2.30770
   D112      -2.88947   0.00001   0.01172  -0.00096   0.01075  -2.87872
   D113       0.25919   0.00017   0.01959  -0.01759   0.00201   0.26120
   D114      -1.04421   0.00004   0.00132   0.00116   0.00247  -1.04174
   D115      -3.13829   0.00003   0.00115   0.00131   0.00246  -3.13583
   D116       1.05350   0.00004   0.00123   0.00127   0.00250   1.05599
   D117       3.12758  -0.00001   0.00129   0.00151   0.00280   3.13038
   D118       1.03350  -0.00001   0.00112   0.00167   0.00279   1.03629
   D119      -1.05790   0.00000   0.00120   0.00162   0.00282  -1.05507
   D120       1.08061  -0.00003   0.00223  -0.00027   0.00196   1.08257
   D121      -1.01347  -0.00003   0.00206  -0.00011   0.00195  -1.01152
   D122      -3.10486  -0.00002   0.00214  -0.00016   0.00198  -3.10288
   D123      -1.00198   0.00005  -0.00283   0.00846   0.00564  -0.99634
   D124      -3.09680   0.00008  -0.00334   0.00969   0.00635  -3.09045
   D125       1.09144   0.00010  -0.00343   0.01026   0.00683   1.09827
   D126      -3.09932  -0.00010  -0.00350   0.00970   0.00620  -3.09312
   D127       1.08905  -0.00007  -0.00401   0.01093   0.00692   1.09596
   D128      -1.00590  -0.00005  -0.00410   0.01150   0.00740  -0.99850
   D129       1.13081  -0.00002  -0.00369   0.01113   0.00743   1.13824
   D130      -0.96401   0.00001  -0.00421   0.01235   0.00814  -0.95587
   D131      -3.05895   0.00002  -0.00430   0.01293   0.00863  -3.05033
   D132      -3.05500   0.00029   0.00032  -0.03044  -0.03013  -3.08514
   D133       0.07329  -0.00022  -0.00801  -0.02285  -0.03089   0.04240
   D134       0.07957   0.00011  -0.00754  -0.01390  -0.02144   0.05813
   D135      -3.07532  -0.00040  -0.01587  -0.00632  -0.02219  -3.09752
   D136       3.10831  -0.00032  -0.00170   0.01533   0.01362   3.12193
   D137      -0.03063  -0.00009  -0.00192   0.01668   0.01477  -0.01587
   D138      -0.02632  -0.00017   0.00608  -0.00108   0.00499  -0.02133
   D139       3.11793   0.00006   0.00586   0.00028   0.00614   3.12407
   D140      -3.12391  -0.00003   0.00003  -0.00294  -0.00291  -3.12683
   D141       0.02306  -0.00010   0.00052  -0.00545  -0.00493   0.01814
   D142      -0.00102  -0.00002   0.00018  -0.00011   0.00007  -0.00095
   D143      -3.13723  -0.00009   0.00067  -0.00262  -0.00194  -3.13917
   D144       3.12597   0.00002   0.00001   0.00250   0.00252   3.12848
   D145      -0.01400  -0.00002  -0.00039   0.00149   0.00111  -0.01289
   D146       0.00293   0.00001  -0.00014  -0.00031  -0.00046   0.00247
   D147      -3.13704  -0.00003  -0.00054  -0.00132  -0.00186  -3.13890
   D148       3.07294  -0.00032   0.00298   0.02687   0.02986   3.10280
   D149      -0.08296   0.00009   0.00520   0.01923   0.02441  -0.05855
   D150      -0.05521   0.00020   0.01142   0.01928   0.03070  -0.02451
   D151       3.07208   0.00060   0.01364   0.01163   0.02525   3.09733
   D152      -0.02327  -0.00004  -0.00230   0.01073   0.00843  -0.01484
   D153       3.11782   0.00038  -0.00042   0.00890   0.00849   3.12631
   D154       3.11566  -0.00027  -0.00209   0.00937   0.00728   3.12294
   D155      -0.02643   0.00015  -0.00020   0.00754   0.00734  -0.01910
   D156      -0.00114   0.00001  -0.00019   0.00049   0.00029  -0.00084
   D157       3.14014   0.00003  -0.00048   0.00175   0.00127   3.14141
   D158       3.13509   0.00008  -0.00069   0.00299   0.00230   3.13739
   D159      -0.00681   0.00009  -0.00098   0.00425   0.00327  -0.00354
   D160      -0.00269   0.00000   0.00013   0.00035   0.00048  -0.00221
   D161       3.13944  -0.00002  -0.00040   0.00057   0.00017   3.13961
   D162       3.13728   0.00004   0.00053   0.00136   0.00189   3.13917
   D163      -0.00378   0.00002   0.00000   0.00158   0.00158  -0.00220
   D164      -3.12312   0.00023   0.00099  -0.01706  -0.01607  -3.13918
   D165       0.03105   0.00006  -0.00007  -0.01740  -0.01746   0.01359
   D166       0.03293  -0.00022  -0.00130  -0.00940  -0.01072   0.02221
   D167      -3.09609  -0.00039  -0.00235  -0.00974  -0.01211  -3.10820
   D168       0.01967   0.00021  -0.00011  -0.00537  -0.00548   0.01419
   D169      -3.13439   0.00038   0.00094  -0.00503  -0.00409  -3.13848
   D170      -3.12143  -0.00021  -0.00198  -0.00356  -0.00553  -3.12696
   D171       0.00770  -0.00004  -0.00093  -0.00321  -0.00415   0.00355
   D172       0.00140   0.00000   0.00018  -0.00045  -0.00028   0.00112
   D173      -3.14067   0.00001   0.00033  -0.00038  -0.00005  -3.14072
   D174      -3.13988  -0.00001   0.00047  -0.00171  -0.00125  -3.14113
   D175       0.00123  -0.00001   0.00062  -0.00164  -0.00102   0.00021
   D176       0.00051  -0.00001  -0.00014   0.00003  -0.00011   0.00040
   D177      -3.14061  -0.00001  -0.00030  -0.00004  -0.00033  -3.14094
   D178       3.14156   0.00001   0.00038  -0.00019   0.00020  -3.14143
   D179       0.00045   0.00000   0.00023  -0.00026  -0.00003   0.00042
   D180       3.10879   0.00031  -0.00490   0.00416  -0.00075   3.10804
   D181      -0.03853   0.00014  -0.00414   0.00624   0.00208  -0.03645
   D182      -0.00122   0.00013   0.00028  -0.00028   0.00001  -0.00122
   D183       3.13465  -0.00004   0.00104   0.00180   0.00284   3.13749
   D184       0.01095  -0.00016  -0.00345   0.00441   0.00096   0.01191
   D185      -3.14117   0.00003   0.00182   0.00058   0.00240  -3.13878
   D186      -3.12490   0.00001  -0.00420   0.00233  -0.00187  -3.12678
   D187       0.00615   0.00020   0.00107  -0.00150  -0.00044   0.00572
   D188      -0.01245   0.00006   0.00492  -0.00581  -0.00089  -0.01334
   D189       3.10566   0.00005   0.00981  -0.01028  -0.00048   3.10519
   D190       3.13966  -0.00013  -0.00034  -0.00198  -0.00232   3.13734
   D191      -0.02541  -0.00014   0.00455  -0.00645  -0.00191  -0.02732
   D192       0.00444   0.00008  -0.00344   0.00327  -0.00017   0.00428
   D193      -3.13417   0.00012  -0.00123   0.00160   0.00038  -3.13380
   D194      -3.11384   0.00011  -0.00832   0.00774  -0.00058  -3.11442
   D195       0.03073   0.00015  -0.00611   0.00607  -0.00004   0.03069
   D196       0.54522   0.00012  -0.05236  -0.00081  -0.05316   0.49205
   D197       2.65050   0.00017  -0.05269  -0.00054  -0.05323   2.59727
   D198      -1.54140   0.00026  -0.05316   0.00066  -0.05250  -1.59391
   D199      -2.62014   0.00011  -0.04740  -0.00534  -0.05274  -2.67287
   D200      -0.51485   0.00015  -0.04773  -0.00507  -0.05280  -0.56765
   D201       1.57643   0.00025  -0.04820  -0.00388  -0.05208   1.52435
         Item               Value     Threshold  Converged?
 Maximum Force            0.004396     0.000450     NO 
 RMS     Force            0.000714     0.000300     NO 
 Maximum Displacement     0.354991     0.001800     NO 
 RMS     Displacement     0.076088     0.001200     NO 
 Predicted change in Energy=-4.023619D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.629318   -2.833892   -1.318631
      2          9           0       -6.331419    1.991753   -1.119544
      3          9           0       -7.300877    0.414152    0.016371
      4          9           0       -5.889057    1.747026    0.989740
      5          8           0        4.278191    1.414627    0.385140
      6          8           0        2.308252   -1.677113   -1.642142
      7          8           0        4.974415    0.054713    1.911708
      8          8           0       -2.154687   -3.797178   -2.190440
      9          8           0       -0.548916   -2.073718   -1.821275
     10          7           0       -1.336796   -3.479778    0.117366
     11          7           0       -3.934319   -2.087942   -0.212096
     12          6           0        3.252857    1.786926   -0.556231
     13          6           0        2.971402    0.670455   -1.562234
     14          6           0        2.005723    2.131671    0.270815
     15          6           0        3.794501    3.029974   -1.270409
     16          6           0        2.895090   -0.672668   -0.918660
     17          6           0        3.456915   -0.920932    0.290113
     18          6           0        0.913710    2.836813   -0.504712
     19          6           0        3.371125   -2.208620    1.052632
     20          6           0        5.233832    2.895251   -1.716374
     21          6           0        4.248111    0.145585    0.918958
     22          6           0        3.899295   -3.400946    0.261940
     23          6           0        1.955609   -2.434127    1.511028
     24          6           0       -0.160904    3.324970    0.404779
     25          6           0        5.712929    4.158952   -2.384518
     26          6           0        5.405606   -3.419376    0.219749
     27          6           0        0.985883   -2.903627    0.621183
     28          6           0        1.605207   -2.173849    2.840806
     29          6           0       -1.442085    2.766846    0.363686
     30          6           0        0.101783    4.368450    1.302194
     31          6           0       -0.352832   -3.049521    1.034250
     32          6           0        0.290408   -2.358717    3.264293
     33          6           0       -0.692705   -2.784842    2.375570
     34          6           0       -2.445979    3.242483    1.206736
     35          6           0       -0.901471    4.841671    2.145315
     36          6           0       -2.178092    4.279638    2.099214
     37          6           0       -2.902313   -1.679503   -0.988486
     38          6           0       -2.845455   -0.395960   -1.554487
     39          6           0       -3.891500    0.502190   -1.313794
     40          6           0       -4.946188    0.087027   -0.505042
     41          6           0       -4.927969   -1.222565    0.024883
     42          6           0       -6.089406    1.032280   -0.167403
     43          1           0        3.788960    0.636212   -2.333515
     44          1           0        2.013301    0.898970   -2.100110
     45          1           0        2.335731    2.782793    1.124367
     46          1           0        1.602680    1.182277    0.712765
     47          1           0        3.139433    3.229530   -2.157667
     48          1           0        3.709761    3.902033   -0.569351
     49          1           0        0.480006    2.139910   -1.270046
     50          1           0        1.340041    3.716851   -1.058099
     51          1           0        4.025395   -2.105742    1.972378
     52          1           0        5.877884    2.667125   -0.825442
     53          1           0        5.337451    2.034227   -2.426831
     54          1           0        3.526167   -4.341236    0.747214
     55          1           0        3.493300   -3.379914   -0.782945
     56          1           0        5.090324    4.395314   -3.280660
     57          1           0        6.773491    4.041902   -2.712897
     58          1           0        5.656138    5.023823   -1.680576
     59          1           0        1.556719   -1.305042   -2.139502
     60          1           0        5.798882   -2.469138   -0.214532
     61          1           0        5.760646   -4.271078   -0.408688
     62          1           0        5.830514   -3.535490    1.245874
     63          1           0        1.283312   -3.145688   -0.414952
     64          1           0        2.369451   -1.819517    3.550124
     65          1           0       -1.662114    1.944257   -0.335455
     66          1           0        1.107062    4.814856    1.338848
     67          1           0        0.021544   -2.166866    4.314318
     68          1           0       -1.725331   -2.921854    2.729361
     69          1           0       -3.452913    2.798384    1.168972
     70          1           0       -0.685772    5.660020    2.848065
     71          1           0       -2.970503    4.653216    2.764072
     72          1           0       -1.941429   -4.176709    0.497341
     73          1           0       -1.984761   -0.101386   -2.178065
     74          1           0       -3.877675    1.516114   -1.745949
     75          1           0       -5.755197   -1.584440    0.664991
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979256      0.0546284      0.0420997
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2851.2936874162 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440343544746     A.U. after   14 cycles
             Convg  =    0.4983D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000066174    0.001004007   -0.002090567
      2        9           0.000298319    0.000000979    0.000113352
      3        9           0.000037299   -0.000163180    0.000216628
      4        9          -0.000126618   -0.000172792    0.000011881
      5        8          -0.000660852    0.000491974   -0.000335351
      6        8          -0.000614187   -0.001614036   -0.000417016
      7        8          -0.000503021    0.000820779    0.000517100
      8        8          -0.000083289   -0.000394513    0.000472811
      9        8          -0.000489299   -0.000356180    0.000565081
     10        7           0.000426823    0.000588773    0.000179778
     11        7           0.000350297    0.000126951    0.000670291
     12        6           0.001265578   -0.000083650   -0.000089896
     13        6           0.000156093   -0.000021399    0.000090863
     14        6           0.000270347    0.000585045    0.000457222
     15        6          -0.000841000   -0.000730348   -0.000596342
     16        6           0.000668336   -0.000424555   -0.002179936
     17        6          -0.000492928    0.002120151    0.000805899
     18        6           0.000588796   -0.000305615   -0.000023570
     19        6           0.001129016   -0.002470068   -0.000028999
     20        6          -0.000836518   -0.000204688   -0.000351592
     21        6           0.000762059   -0.000366065    0.001439718
     22        6           0.000097469    0.000778058   -0.000106309
     23        6          -0.000025194    0.001665927    0.000477664
     24        6          -0.000219201   -0.000517500    0.000098197
     25        6           0.000091016    0.000146777    0.000117429
     26        6           0.000069746    0.000186313    0.000069252
     27        6          -0.000891541    0.001033600    0.000695565
     28        6          -0.000148446   -0.000621242   -0.000630458
     29        6           0.000875925    0.000468558   -0.000353769
     30        6           0.000130328   -0.000295865    0.000064990
     31        6          -0.000073505    0.000712714   -0.000765454
     32        6           0.000324871    0.000518496    0.000165661
     33        6          -0.000469204   -0.000302207    0.001867931
     34        6           0.000101455   -0.000363429    0.000316061
     35        6           0.000170963    0.000168384   -0.000200956
     36        6          -0.000181716    0.000227257   -0.000194484
     37        6          -0.001339423    0.000370419   -0.001098205
     38        6           0.000143418    0.000226201   -0.000332157
     39        6          -0.001123652   -0.000393587    0.000433791
     40        6          -0.000148936    0.000135995   -0.000189079
     41        6           0.000916454   -0.000409376    0.000414241
     42        6           0.000026804   -0.000482675   -0.000207262
     43        1          -0.000447687    0.000168566   -0.000202358
     44        1           0.000074367   -0.000223938    0.000013657
     45        1          -0.000266549   -0.000287673    0.000508221
     46        1           0.000142271   -0.000063243    0.000087677
     47        1          -0.000002281   -0.000374771   -0.000592248
     48        1          -0.000273539   -0.000081527   -0.000161795
     49        1           0.000157869    0.000003363   -0.000330063
     50        1          -0.000226494   -0.000210837   -0.000079028
     51        1           0.000130952   -0.000394572    0.000401895
     52        1          -0.000225453    0.000067812    0.000146270
     53        1           0.000117869    0.000290419   -0.000211382
     54        1           0.000166127    0.000475171    0.000030868
     55        1           0.000240888   -0.000072515   -0.000420115
     56        1           0.000133702   -0.000106630   -0.000231697
     57        1          -0.000189645    0.000181766   -0.000056787
     58        1          -0.000065940   -0.000156084    0.000171808
     59        1           0.000597266    0.000893096    0.000524193
     60        1          -0.000280089   -0.000156844   -0.000170140
     61        1           0.000016113    0.000238142   -0.000101051
     62        1          -0.000125902    0.000090081    0.000247241
     63        1           0.000266626   -0.000819641    0.000081197
     64        1           0.000231146   -0.000140860    0.000163296
     65        1          -0.000155790   -0.000227280    0.000117625
     66        1           0.000045630    0.000027187    0.000017100
     67        1          -0.000241988   -0.000235274   -0.000008231
     68        1           0.000118681   -0.000313581    0.000041850
     69        1           0.000082953    0.000007052    0.000049826
     70        1           0.000011414   -0.000007304    0.000005660
     71        1          -0.000061944    0.000032099   -0.000021152
     72        1          -0.000050757   -0.000219307   -0.000054548
     73        1          -0.000020286    0.000063048    0.000125341
     74        1           0.000106553    0.000010985   -0.000167282
     75        1           0.000427209   -0.000141297    0.000004150
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002470068 RMS     0.000540759

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004064663 RMS     0.000656279
 Search for a local minimum.
 Step number  30 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30
 DE= -1.93D-04 DEPred=-4.02D-04 R= 4.81D-01
 Trust test= 4.81D-01 RLast= 3.28D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00167   0.00208   0.00241   0.00295   0.00343
     Eigenvalues ---    0.00418   0.00467   0.00481   0.00503   0.00505
     Eigenvalues ---    0.00597   0.00757   0.01120   0.01233   0.01317
     Eigenvalues ---    0.01403   0.01474   0.01542   0.01588   0.01669
     Eigenvalues ---    0.01715   0.01781   0.01791   0.01883   0.02015
     Eigenvalues ---    0.02124   0.02148   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02158   0.02164
     Eigenvalues ---    0.02171   0.02194   0.02198   0.02221   0.02248
     Eigenvalues ---    0.02272   0.02294   0.02317   0.02759   0.03057
     Eigenvalues ---    0.03424   0.03562   0.03669   0.03770   0.03795
     Eigenvalues ---    0.03999   0.04515   0.04763   0.04875   0.04903
     Eigenvalues ---    0.04959   0.04985   0.05222   0.05382   0.05472
     Eigenvalues ---    0.05576   0.05632   0.05654   0.05693   0.05695
     Eigenvalues ---    0.05723   0.06146   0.07312   0.08067   0.08118
     Eigenvalues ---    0.08353   0.08503   0.08623   0.09097   0.09432
     Eigenvalues ---    0.09578   0.10113   0.10261   0.10325   0.10603
     Eigenvalues ---    0.12022   0.12120   0.12284   0.12381   0.12411
     Eigenvalues ---    0.12899   0.13451   0.15518   0.15829   0.15953
     Eigenvalues ---    0.15969   0.15982   0.15992   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16006   0.16008   0.16015   0.16026   0.16059
     Eigenvalues ---    0.16207   0.16299   0.16701   0.18125   0.18504
     Eigenvalues ---    0.20602   0.20807   0.21311   0.21895   0.21946
     Eigenvalues ---    0.22002   0.22036   0.22136   0.22190   0.22399
     Eigenvalues ---    0.22770   0.23169   0.23407   0.23501   0.23583
     Eigenvalues ---    0.23729   0.23857   0.24578   0.24640   0.24721
     Eigenvalues ---    0.24969   0.24990   0.25006   0.25111   0.25477
     Eigenvalues ---    0.25933   0.26881   0.27186   0.28182   0.28874
     Eigenvalues ---    0.29459   0.29722   0.30020   0.30161   0.30223
     Eigenvalues ---    0.30764   0.31277   0.31637   0.32130   0.32635
     Eigenvalues ---    0.33046   0.33330   0.33804   0.33862   0.33918
     Eigenvalues ---    0.34000   0.34041   0.34123   0.34133   0.34152
     Eigenvalues ---    0.34197   0.34254   0.34266   0.34272   0.34282
     Eigenvalues ---    0.34311   0.34325   0.34387   0.34453   0.34600
     Eigenvalues ---    0.34872   0.35161   0.35186   0.35200   0.35218
     Eigenvalues ---    0.35254   0.35264   0.35272   0.35318   0.35437
     Eigenvalues ---    0.35618   0.35714   0.36272   0.37177   0.37566
     Eigenvalues ---    0.38315   0.41105   0.42247   0.42436   0.42608
     Eigenvalues ---    0.43592   0.44031   0.45323   0.45615   0.45986
     Eigenvalues ---    0.46412   0.46461   0.46476   0.46534   0.46740
     Eigenvalues ---    0.47240   0.47490   0.48821   0.49198   0.50288
     Eigenvalues ---    0.51472   0.51546   0.52078   0.52954   0.53935
     Eigenvalues ---    0.54607   0.56367   0.69058   0.77978   0.79790
     Eigenvalues ---    0.83697   0.95340   0.98871   1.350511000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27
 RFO step:  Lambda=-2.19975789D-04.
 DIIS coeffs:      0.55680      0.27944      0.21532     -0.05156
 Iteration  1 RMS(Cart)=  0.04854793 RMS(Int)=  0.00043108
 Iteration  2 RMS(Cart)=  0.00110820 RMS(Int)=  0.00000443
 Iteration  3 RMS(Cart)=  0.00000075 RMS(Int)=  0.00000442
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64830  -0.00050  -0.00014  -0.00006  -0.00020   2.64810
    R2        2.67099   0.00025  -0.00029   0.00187   0.00158   2.67257
    R3        3.02641   0.00123  -0.00019   0.00130   0.00111   3.02752
    R4        3.30682   0.00067   0.00147  -0.00254  -0.00107   3.30575
    R5        2.59501  -0.00014  -0.00013  -0.00006  -0.00019   2.59482
    R6        2.59349   0.00008   0.00004  -0.00019  -0.00015   2.59334
    R7        2.59793   0.00014  -0.00005   0.00004  -0.00001   2.59792
    R8        2.72284   0.00210   0.00026   0.00099   0.00124   2.72409
    R9        2.60229   0.00190   0.00053  -0.00083  -0.00030   2.60199
   R10        2.58880  -0.00038  -0.00164   0.00297   0.00133   2.59013
   R11        1.84246  -0.00063   0.00016   0.00030   0.00046   1.84293
   R12        2.33083   0.00093   0.00009  -0.00003   0.00006   2.33089
   R13        2.66845   0.00005   0.00037  -0.00015   0.00022   2.66868
   R14        1.88564  -0.00012  -0.00039  -0.00017  -0.00056   1.88507
   R15        2.55961   0.00152  -0.00009   0.00063   0.00054   2.56015
   R16        2.52996   0.00126   0.00006   0.00017   0.00022   2.53018
   R17        2.88934  -0.00034   0.00007  -0.00070  -0.00063   2.88872
   R18        2.90194   0.00158  -0.00086   0.00326   0.00240   2.90435
   R19        2.89603   0.00286   0.00001   0.00377   0.00378   2.89981
   R20        2.81816   0.00007  -0.00042   0.00135   0.00093   2.81909
   R21        2.12495   0.00047   0.00001   0.00097   0.00098   2.12594
   R22        2.12078   0.00017  -0.00024   0.00089   0.00065   2.12143
   R23        2.86040   0.00154  -0.00025   0.00210   0.00185   2.86225
   R24        2.12241   0.00063  -0.00031   0.00167   0.00136   2.12377
   R25        2.12047   0.00011  -0.00004   0.00028   0.00024   2.12070
   R26        2.85887   0.00098   0.00019   0.00068   0.00087   2.85974
   R27        2.11798   0.00063  -0.00022   0.00136   0.00115   2.11913
   R28        2.12050   0.00007  -0.00037   0.00098   0.00061   2.12111
   R29        2.56224   0.00264   0.00091  -0.00028   0.00064   2.56288
   R30        2.83266   0.00050  -0.00042   0.00202   0.00160   2.83426
   R31        2.77661   0.00053  -0.00018   0.00169   0.00152   2.77813
   R32        2.81580   0.00062  -0.00007   0.00053   0.00047   2.81627
   R33        2.12080   0.00032  -0.00028   0.00119   0.00091   2.12171
   R34        2.12328   0.00030   0.00034  -0.00021   0.00013   2.12341
   R35        2.88194   0.00158   0.00013   0.00119   0.00132   2.88326
   R36        2.84381  -0.00156  -0.00063   0.00004  -0.00059   2.84322
   R37        2.14181   0.00018  -0.00020   0.00086   0.00065   2.14246
   R38        2.84897  -0.00001  -0.00004  -0.00007  -0.00011   2.84886
   R39        2.12172   0.00024  -0.00006   0.00050   0.00044   2.12216
   R40        2.11856   0.00038  -0.00007   0.00071   0.00064   2.11920
   R41        2.84784   0.00046   0.00001   0.00036   0.00037   2.84821
   R42        2.12025   0.00037  -0.00054   0.00181   0.00127   2.12152
   R43        2.11874   0.00048  -0.00034   0.00144   0.00110   2.11984
   R44        2.64063  -0.00185  -0.00036  -0.00017  -0.00053   2.64010
   R45        2.64483   0.00009   0.00054  -0.00144  -0.00090   2.64393
   R46        2.64198   0.00084   0.00013   0.00027   0.00040   2.64238
   R47        2.64778  -0.00014   0.00006  -0.00012  -0.00006   2.64772
   R48        2.10988   0.00029  -0.00007   0.00055   0.00048   2.11036
   R49        2.10967   0.00027  -0.00007   0.00055   0.00048   2.11015
   R50        2.11004   0.00024  -0.00006   0.00050   0.00043   2.11047
   R51        2.10958   0.00036   0.00001   0.00052   0.00053   2.11011
   R52        2.10972   0.00026  -0.00010   0.00052   0.00042   2.11014
   R53        2.11021   0.00029  -0.00002   0.00045   0.00044   2.11065
   R54        2.66181  -0.00091  -0.00015   0.00124   0.00109   2.66290
   R55        2.08781  -0.00042  -0.00054   0.00083   0.00029   2.08810
   R56        2.63359   0.00005  -0.00005   0.00022   0.00017   2.63375
   R57        2.08106  -0.00008   0.00009  -0.00026  -0.00018   2.08088
   R58        2.63532   0.00026  -0.00020   0.00068   0.00048   2.63580
   R59        2.08202  -0.00029   0.00024  -0.00030  -0.00006   2.08196
   R60        2.63297  -0.00028  -0.00003  -0.00026  -0.00030   2.63268
   R61        2.07973  -0.00004  -0.00001   0.00007   0.00006   2.07979
   R62        2.66224   0.00177  -0.00044   0.00166   0.00122   2.66346
   R63        2.63067  -0.00015   0.00030  -0.00062  -0.00032   2.63036
   R64        2.08011   0.00005  -0.00004   0.00017   0.00013   2.08024
   R65        2.07892   0.00024  -0.00019   0.00069   0.00050   2.07942
   R66        2.63478  -0.00020  -0.00004  -0.00018  -0.00022   2.63456
   R67        2.08090   0.00008   0.00045  -0.00097  -0.00053   2.08038
   R68        2.63735  -0.00020  -0.00020   0.00005  -0.00014   2.63720
   R69        2.07877   0.00000  -0.00006   0.00019   0.00013   2.07890
   R70        2.07828  -0.00006  -0.00007   0.00017   0.00010   2.07838
   R71        2.65308   0.00016   0.00014   0.00013   0.00027   2.65335
   R72        2.64482   0.00047  -0.00005   0.00007   0.00002   2.64484
   R73        2.08420  -0.00004  -0.00027   0.00062   0.00035   2.08455
   R74        2.63127   0.00069   0.00001   0.00011   0.00012   2.63140
   R75        2.08298   0.00002  -0.00009   0.00026   0.00016   2.08314
   R76        2.66992   0.00080  -0.00023   0.00069   0.00046   2.67039
   R77        2.87490   0.00086  -0.00014   0.00038   0.00025   2.87515
   R78        2.09154   0.00036  -0.00010   0.00070   0.00060   2.09214
    A1        2.02084   0.00061  -0.00219   0.00494   0.00274   2.02358
    A2        1.92736   0.00017   0.00105  -0.00040   0.00066   1.92802
    A3        1.87350   0.00036   0.00090  -0.00396  -0.00307   1.87043
    A4        1.97812  -0.00079  -0.00022  -0.00214  -0.00236   1.97576
    A5        1.84249  -0.00111  -0.00001  -0.00106  -0.00107   1.84142
    A6        1.80263   0.00078   0.00087   0.00207   0.00294   1.80557
    A7        2.06671   0.00049  -0.00041   0.00167   0.00126   2.06797
    A8        1.89630   0.00154  -0.00001   0.00180   0.00178   1.89809
    A9        2.19765  -0.00406  -0.00438  -0.00052  -0.00489   2.19276
   A10        2.10883   0.00204   0.00247   0.00039   0.00287   2.11170
   A11        1.96903   0.00197   0.00202   0.00018   0.00220   1.97123
   A12        2.06240   0.00019   0.00019   0.00003   0.00022   2.06262
   A13        1.95216   0.00001  -0.00006  -0.00071  -0.00078   1.95138
   A14        1.85882   0.00040   0.00055  -0.00099  -0.00044   1.85838
   A15        1.83645  -0.00008   0.00118  -0.00160  -0.00042   1.83603
   A16        1.94850  -0.00116  -0.00113   0.00333   0.00220   1.95070
   A17        1.92914   0.00006  -0.00025  -0.00074  -0.00099   1.92816
   A18        1.93470   0.00086  -0.00013   0.00042   0.00029   1.93498
   A19        1.96398  -0.00017  -0.00090   0.00416   0.00326   1.96724
   A20        1.91739   0.00017   0.00002  -0.00089  -0.00087   1.91652
   A21        1.90055  -0.00031  -0.00002  -0.00013  -0.00014   1.90041
   A22        1.88155   0.00019   0.00016  -0.00098  -0.00083   1.88073
   A23        1.92467   0.00006   0.00019  -0.00084  -0.00065   1.92402
   A24        1.87357   0.00007   0.00061  -0.00159  -0.00098   1.87258
   A25        1.99824   0.00003  -0.00092   0.00163   0.00071   1.99895
   A26        1.87635   0.00033  -0.00029   0.00081   0.00052   1.87687
   A27        1.89007  -0.00019   0.00009   0.00015   0.00024   1.89032
   A28        1.90846   0.00016   0.00176  -0.00339  -0.00163   1.90683
   A29        1.91433  -0.00029  -0.00068   0.00112   0.00044   1.91477
   A30        1.87206  -0.00003   0.00009  -0.00043  -0.00033   1.87172
   A31        1.98384   0.00061   0.00002   0.00097   0.00099   1.98483
   A32        1.88259  -0.00002  -0.00002   0.00021   0.00020   1.88279
   A33        1.88864   0.00004  -0.00008   0.00154   0.00145   1.89010
   A34        1.91618  -0.00030   0.00038  -0.00204  -0.00166   1.91452
   A35        1.90205  -0.00037  -0.00007  -0.00036  -0.00044   1.90161
   A36        1.88817   0.00003  -0.00025  -0.00032  -0.00057   1.88760
   A37        2.04246  -0.00001   0.00143  -0.00629  -0.00487   2.03759
   A38        2.11071  -0.00059  -0.00122   0.00471   0.00348   2.11419
   A39        2.12755   0.00061  -0.00034   0.00145   0.00112   2.12867
   A40        2.19824  -0.00094  -0.00068   0.00532   0.00464   2.20288
   A41        2.06209  -0.00022   0.00013  -0.00189  -0.00174   2.06035
   A42        2.02267   0.00118   0.00061  -0.00356  -0.00295   2.01972
   A43        1.93927   0.00106   0.00157  -0.00113   0.00044   1.93971
   A44        1.91656  -0.00025  -0.00149   0.00348   0.00199   1.91855
   A45        1.92141  -0.00022   0.00045  -0.00210  -0.00165   1.91976
   A46        1.91875  -0.00060   0.00012  -0.00048  -0.00036   1.91839
   A47        1.89407  -0.00013  -0.00079   0.00085   0.00006   1.89413
   A48        1.87248   0.00011   0.00009  -0.00064  -0.00055   1.87193
   A49        1.96932   0.00027  -0.00041   0.00326   0.00284   1.97216
   A50        1.91507  -0.00212  -0.00242   0.00690   0.00448   1.91955
   A51        1.87736   0.00088   0.00122  -0.00451  -0.00328   1.87408
   A52        1.94608   0.00165   0.00123  -0.00310  -0.00187   1.94420
   A53        1.86688  -0.00038  -0.00016   0.00112   0.00095   1.86783
   A54        1.88536  -0.00028   0.00068  -0.00433  -0.00364   1.88172
   A55        1.93729   0.00007   0.00002   0.00015   0.00016   1.93745
   A56        1.90703   0.00006   0.00019   0.00001   0.00020   1.90722
   A57        1.92105  -0.00002   0.00049  -0.00165  -0.00116   1.91989
   A58        1.91738  -0.00011  -0.00010  -0.00009  -0.00018   1.91720
   A59        1.91086  -0.00002  -0.00012   0.00047   0.00034   1.91120
   A60        1.86899   0.00002  -0.00050   0.00115   0.00066   1.86965
   A61        1.94662   0.00076   0.00071  -0.00213  -0.00143   1.94519
   A62        2.11154  -0.00083  -0.00073   0.00183   0.00109   2.11263
   A63        2.22444   0.00008   0.00009   0.00010   0.00017   2.22461
   A64        1.95007   0.00006  -0.00058   0.00165   0.00107   1.95113
   A65        1.89209   0.00023   0.00075  -0.00150  -0.00075   1.89134
   A66        1.92102  -0.00008  -0.00074   0.00160   0.00086   1.92188
   A67        1.91162  -0.00024  -0.00046   0.00077   0.00031   1.91193
   A68        1.91355   0.00006   0.00070  -0.00144  -0.00075   1.91280
   A69        1.87378  -0.00003   0.00037  -0.00119  -0.00081   1.87297
   A70        2.10497  -0.00125   0.00047  -0.00291  -0.00244   2.10253
   A71        2.09098   0.00103   0.00043   0.00177   0.00220   2.09318
   A72        2.08723   0.00023  -0.00093   0.00114   0.00023   2.08746
   A73        2.10850  -0.00027  -0.00001   0.00054   0.00053   2.10903
   A74        2.09406   0.00031   0.00023  -0.00097  -0.00074   2.09332
   A75        2.08052  -0.00004  -0.00024   0.00045   0.00021   2.08073
   A76        1.93473  -0.00002   0.00018  -0.00050  -0.00032   1.93440
   A77        1.92236  -0.00002   0.00012  -0.00041  -0.00029   1.92207
   A78        1.93231  -0.00006   0.00013  -0.00042  -0.00030   1.93201
   A79        1.89216   0.00003  -0.00011   0.00036   0.00025   1.89241
   A80        1.88986   0.00004  -0.00020   0.00062   0.00042   1.89029
   A81        1.89122   0.00004  -0.00013   0.00040   0.00028   1.89150
   A82        1.93115   0.00003   0.00028  -0.00086  -0.00058   1.93058
   A83        1.92086   0.00002   0.00022  -0.00043  -0.00022   1.92065
   A84        1.93465   0.00006   0.00017  -0.00038  -0.00021   1.93444
   A85        1.89480  -0.00003   0.00011  -0.00017  -0.00006   1.89473
   A86        1.88803  -0.00004  -0.00079   0.00181   0.00103   1.88905
   A87        1.89328  -0.00005  -0.00001   0.00008   0.00007   1.89335
   A88        2.10321   0.00027   0.00046  -0.00051  -0.00004   2.10317
   A89        2.07602   0.00032   0.00132  -0.00266  -0.00137   2.07465
   A90        2.10387  -0.00062  -0.00178   0.00309   0.00128   2.10516
   A91        2.09468   0.00016   0.00029  -0.00022   0.00007   2.09475
   A92        2.09216   0.00024   0.00007   0.00042   0.00048   2.09265
   A93        2.09633  -0.00040  -0.00036  -0.00020  -0.00056   2.09577
   A94        2.10105  -0.00016  -0.00003  -0.00039  -0.00043   2.10063
   A95        2.09407   0.00010   0.00020   0.00016   0.00036   2.09443
   A96        2.08806   0.00005  -0.00017   0.00024   0.00007   2.08813
   A97        2.10078  -0.00004   0.00025  -0.00033  -0.00008   2.10070
   A98        2.08824   0.00001   0.00030  -0.00067  -0.00037   2.08787
   A99        2.09417   0.00003  -0.00055   0.00100   0.00045   2.09461
   A100       2.09833  -0.00226  -0.00164  -0.00013  -0.00179   2.09655
   A101       2.10290   0.00221   0.00159   0.00068   0.00226   2.10516
   A102       2.08178   0.00007   0.00009  -0.00050  -0.00039   2.08139
   A103       2.10933  -0.00022   0.00008   0.00033   0.00041   2.10973
   A104       2.09115  -0.00006  -0.00011  -0.00052  -0.00065   2.09050
   A105       2.08271   0.00028   0.00004   0.00019   0.00021   2.08292
   A106       2.08859  -0.00058  -0.00047  -0.00003  -0.00049   2.08810
   A107       2.10510   0.00033   0.00012   0.00008   0.00018   2.10528
   A108       2.08944   0.00026   0.00035   0.00002   0.00036   2.08980
   A109       2.09713  -0.00017   0.00016  -0.00010   0.00006   2.09719
   A110       2.09438   0.00011   0.00031  -0.00057  -0.00026   2.09411
   A111       2.09168   0.00006  -0.00047   0.00067   0.00020   2.09188
   A112       2.09658   0.00017  -0.00015   0.00029   0.00014   2.09672
   A113       2.09215  -0.00007   0.00002  -0.00002   0.00000   2.09215
   A114       2.09446  -0.00010   0.00013  -0.00027  -0.00015   2.09431
   A115       2.09031   0.00022   0.00001   0.00008   0.00009   2.09040
   A116       2.09580  -0.00007  -0.00003   0.00006   0.00003   2.09583
   A117       2.09707  -0.00015   0.00002  -0.00014  -0.00012   2.09695
   A118       2.05272   0.00113   0.00176  -0.00315  -0.00139   2.05133
   A119       2.09162  -0.00070  -0.00150   0.00281   0.00130   2.09292
   A120       2.13841  -0.00043  -0.00031   0.00019  -0.00012   2.13829
   A121       2.07955   0.00041   0.00016  -0.00001   0.00015   2.07971
   A122       2.09870  -0.00029   0.00006  -0.00009  -0.00004   2.09866
   A123       2.10493  -0.00012  -0.00022   0.00011  -0.00011   2.10482
   A124       2.06539   0.00013   0.00000  -0.00018  -0.00018   2.06521
   A125       2.11005  -0.00007   0.00000   0.00038   0.00037   2.11042
   A126       2.10771  -0.00005   0.00000  -0.00016  -0.00016   2.10755
   A127       2.07653   0.00003  -0.00005   0.00052   0.00047   2.07701
   A128       2.10929  -0.00003   0.00028  -0.00193  -0.00165   2.10765
   A129       2.09713  -0.00001  -0.00021   0.00137   0.00117   2.09829
   A130       2.14399  -0.00033   0.00002  -0.00051  -0.00049   2.14350
   A131       2.03281   0.00028   0.00028  -0.00058  -0.00030   2.03252
   A132       2.10638   0.00005  -0.00030   0.00107   0.00077   2.10715
   A133       1.82551  -0.00025   0.00026  -0.00056  -0.00030   1.82521
   A134       1.81938  -0.00014   0.00014   0.00005   0.00019   1.81957
   A135       1.99619   0.00026  -0.00028   0.00017  -0.00011   1.99608
   A136       1.82358  -0.00018  -0.00047   0.00086   0.00039   1.82396
   A137       1.99677   0.00022  -0.00027   0.00097   0.00070   1.99747
   A138       1.98267   0.00002   0.00061  -0.00144  -0.00083   1.98184
    D1        2.65215   0.00055  -0.00587  -0.01241  -0.01828   2.63387
    D2       -0.63210   0.00021  -0.00453  -0.01189  -0.01641  -0.64852
    D3        0.35215   0.00024  -0.00355  -0.01708  -0.02064   0.33151
    D4       -2.93211  -0.00011  -0.00220  -0.01657  -0.01877  -2.95087
    D5       -1.63253   0.00144  -0.00394  -0.01607  -0.02001  -1.65253
    D6        1.36640   0.00110  -0.00259  -0.01555  -0.01814   1.34826
    D7        1.24029   0.00014   0.00472  -0.02481  -0.02010   1.22020
    D8       -1.87053  -0.00009   0.00615  -0.01955  -0.01341  -1.88394
    D9       -2.87762   0.00044   0.00260  -0.02174  -0.01913  -2.89675
   D10        0.29475   0.00020   0.00403  -0.01648  -0.01245   0.28230
   D11       -0.79667  -0.00057   0.00274  -0.02366  -0.02092  -0.81758
   D12        2.37570  -0.00080   0.00417  -0.01840  -0.01423   2.36147
   D13       -0.74698  -0.00012  -0.00139   0.00285   0.00147  -0.74552
   D14        1.38619  -0.00128  -0.00246   0.00588   0.00342   1.38961
   D15       -2.84220  -0.00016  -0.00178   0.00513   0.00334  -2.83886
   D16       -2.87513  -0.00027  -0.00207   0.00413   0.00206  -2.87307
   D17        0.30078  -0.00044  -0.00352   0.01023   0.00671   0.30748
   D18       -0.65435  -0.00042  -0.01674  -0.04576  -0.06250  -0.71684
   D19        2.56125  -0.00061  -0.01468  -0.04389  -0.05857   2.50268
   D20       -0.91553   0.00132  -0.02193   0.03135   0.00942  -0.90611
   D21        2.24606  -0.00002  -0.02428   0.02829   0.00400   2.25006
   D22        2.35891   0.00159  -0.02327   0.03085   0.00758   2.36649
   D23       -0.76269   0.00025  -0.02563   0.02779   0.00216  -0.76053
   D24       -3.11796  -0.00018   0.00227   0.00900   0.01126  -3.10670
   D25       -0.00803   0.00006   0.00077   0.00364   0.00441  -0.00361
   D26        0.00649  -0.00017  -0.00006  -0.00291  -0.00298   0.00351
   D27       -3.13849  -0.00020  -0.00041  -0.00641  -0.00682   3.13788
   D28        0.76099   0.00015   0.00277  -0.01085  -0.00809   0.75290
   D29       -1.33546  -0.00010   0.00314  -0.01173  -0.00859  -1.34404
   D30        2.90042  -0.00010   0.00240  -0.00923  -0.00682   2.89360
   D31       -1.32000   0.00042   0.00287  -0.01137  -0.00850  -1.32850
   D32        2.86674   0.00017   0.00325  -0.01225  -0.00900   2.85774
   D33        0.81943   0.00017   0.00251  -0.00974  -0.00723   0.81220
   D34        2.80105   0.00010   0.00403  -0.01376  -0.00973   2.79132
   D35        0.70460  -0.00015   0.00441  -0.01464  -0.01023   0.69437
   D36       -1.34271  -0.00015   0.00367  -0.01213  -0.00846  -1.35117
   D37        2.91756   0.00082   0.01097  -0.00856   0.00241   2.91997
   D38        0.79358   0.00035   0.00954  -0.00589   0.00365   0.79722
   D39       -1.22390   0.00031   0.00953  -0.00588   0.00365  -1.22025
   D40       -1.23013   0.00040   0.01057  -0.00809   0.00248  -1.22765
   D41        2.92906  -0.00007   0.00914  -0.00542   0.00372   2.93279
   D42        0.91158  -0.00011   0.00913  -0.00541   0.00372   0.91531
   D43        0.92887   0.00027   0.00934  -0.00633   0.00301   0.93187
   D44       -1.19512  -0.00020   0.00791  -0.00366   0.00425  -1.19087
   D45        3.07059  -0.00024   0.00790  -0.00365   0.00425   3.07483
   D46        0.80457  -0.00029  -0.00309   0.00143  -0.00166   0.80290
   D47        2.93352  -0.00029  -0.00261  -0.00038  -0.00299   2.93053
   D48       -1.31074  -0.00024  -0.00296   0.00017  -0.00279  -1.31353
   D49       -1.30582  -0.00029  -0.00359   0.00364   0.00005  -1.30576
   D50        0.82314  -0.00029  -0.00311   0.00183  -0.00127   0.82187
   D51        2.86206  -0.00024  -0.00346   0.00238  -0.00107   2.86099
   D52        2.80731   0.00054  -0.00186  -0.00041  -0.00227   2.80504
   D53       -1.34692   0.00054  -0.00138  -0.00222  -0.00360  -1.35052
   D54        0.69200   0.00059  -0.00173  -0.00167  -0.00340   0.68860
   D55        2.84806  -0.00057   0.00284   0.00819   0.01101   2.85907
   D56       -0.36831  -0.00043   0.00071   0.00644   0.00716  -0.36114
   D57       -1.31810  -0.00033   0.00241   0.00901   0.01141  -1.30669
   D58        1.74872  -0.00019   0.00029   0.00727   0.00756   1.75628
   D59        0.72226  -0.00009   0.00334   0.00608   0.00941   0.73166
   D60       -2.49411   0.00004   0.00121   0.00433   0.00555  -2.48855
   D61       -2.98573  -0.00077   0.00552   0.00278   0.00829  -2.97744
   D62        1.17090  -0.00055   0.00533   0.00177   0.00710   1.17800
   D63       -0.88696  -0.00040   0.00585   0.00172   0.00757  -0.87939
   D64       -0.87942  -0.00020   0.00581   0.00243   0.00824  -0.87118
   D65       -3.00597   0.00002   0.00563   0.00142   0.00705  -2.99892
   D66        1.21936   0.00017   0.00614   0.00137   0.00751   1.22687
   D67        1.16892  -0.00031   0.00655   0.00058   0.00714   1.17606
   D68       -0.95764  -0.00009   0.00637  -0.00042   0.00595  -0.95169
   D69       -3.01549   0.00006   0.00689  -0.00048   0.00641  -3.00908
   D70       -3.12109  -0.00001  -0.00144  -0.00140  -0.00283  -3.12392
   D71       -1.00393  -0.00006  -0.00142  -0.00141  -0.00283  -1.00676
   D72        1.04376  -0.00002  -0.00162  -0.00097  -0.00259   1.04117
   D73        1.05187  -0.00018  -0.00170  -0.00085  -0.00255   1.04932
   D74       -3.11415  -0.00023  -0.00169  -0.00086  -0.00255  -3.11670
   D75       -1.06646  -0.00018  -0.00189  -0.00042  -0.00231  -1.06877
   D76       -1.01329   0.00018  -0.00158   0.00095  -0.00063  -1.01392
   D77        1.10387   0.00013  -0.00156   0.00094  -0.00063   1.10324
   D78       -3.13163   0.00017  -0.00177   0.00138  -0.00039  -3.13202
   D79       -0.14061  -0.00060  -0.01233   0.01021  -0.00213  -0.14273
   D80        2.97945   0.00016  -0.00722   0.00219  -0.00504   2.97441
   D81        3.07864  -0.00077  -0.01025   0.01249   0.00225   3.08089
   D82       -0.08449  -0.00001  -0.00514   0.00447  -0.00067  -0.08515
   D83        0.99958   0.00005   0.00802  -0.02463  -0.01661   0.98297
   D84       -1.18194  -0.00068   0.00855  -0.02824  -0.01970  -1.20164
   D85        3.05441   0.00030   0.00835  -0.02426  -0.01591   3.03850
   D86       -2.12091  -0.00068   0.00302  -0.01679  -0.01376  -2.13467
   D87        1.98076  -0.00142   0.00355  -0.02040  -0.01685   1.96391
   D88       -0.06607  -0.00043   0.00335  -0.01641  -0.01306  -0.07914
   D89        0.14377   0.00023   0.00674  -0.01370  -0.00696   0.13681
   D90       -2.95761   0.00003   0.00503  -0.00651  -0.00148  -2.95908
   D91       -3.01720   0.00089   0.01133  -0.02080  -0.00948  -3.02668
   D92        0.16461   0.00069   0.00962  -0.01362  -0.00400   0.16061
   D93       -1.96229   0.00018  -0.01375   0.02326   0.00951  -1.95278
   D94        1.19514   0.00017  -0.01266   0.02210   0.00944   1.20457
   D95        0.16299   0.00016  -0.01450   0.02657   0.01207   0.17506
   D96       -2.96277   0.00015  -0.01341   0.02541   0.01199  -2.95077
   D97        2.20599  -0.00012  -0.01477   0.02602   0.01124   2.21723
   D98       -0.91976  -0.00013  -0.01369   0.02486   0.01117  -0.90860
   D99        1.32946   0.00081  -0.00669   0.00938   0.00269   1.33215
   D100      -2.84554   0.00070  -0.00713   0.01037   0.00324  -2.84229
   D101      -0.80084   0.00075  -0.00667   0.00897   0.00231  -0.79853
   D102      -2.78917  -0.00052  -0.00926   0.01859   0.00934  -2.77984
   D103      -0.68099  -0.00063  -0.00970   0.01959   0.00990  -0.67109
   D104       1.36372  -0.00058  -0.00923   0.01819   0.00896   1.37268
   D105      -0.73152  -0.00017  -0.00784   0.01232   0.00448  -0.72704
   D106       1.37666  -0.00028  -0.00828   0.01332   0.00504   1.38170
   D107      -2.86182  -0.00023  -0.00782   0.01192   0.00410  -2.85772
   D108       1.36264  -0.00140  -0.00174  -0.02908  -0.03081   1.33183
   D109      -1.78063  -0.00009   0.00404  -0.02711  -0.02307  -1.80370
   D110      -0.83222  -0.00136  -0.00029  -0.03619  -0.03648  -0.86869
   D111       2.30770  -0.00006   0.00549  -0.03423  -0.02874   2.27896
   D112      -2.87872  -0.00167  -0.00121  -0.03314  -0.03436  -2.91308
   D113       0.26120  -0.00036   0.00456  -0.03118  -0.02662   0.23458
   D114      -1.04174   0.00002  -0.00065   0.00089   0.00024  -1.04150
   D115      -3.13583   0.00001  -0.00070   0.00103   0.00033  -3.13550
   D116       1.05599   0.00002  -0.00070   0.00106   0.00036   1.05636
   D117       3.13038  -0.00003  -0.00084   0.00084   0.00000   3.13038
   D118       1.03629  -0.00004  -0.00089   0.00098   0.00010   1.03639
   D119      -1.05507  -0.00003  -0.00089   0.00102   0.00013  -1.05494
   D120       1.08257   0.00002  -0.00011  -0.00078  -0.00088   1.08168
   D121      -1.01152   0.00001  -0.00015  -0.00064  -0.00079  -1.01231
   D122      -3.10288   0.00002  -0.00016  -0.00060  -0.00076  -3.10365
   D123      -0.99634   0.00005  -0.00304   0.01012   0.00708  -0.98926
   D124      -3.09045   0.00005  -0.00349   0.01116   0.00767  -3.08278
   D125       1.09827   0.00006  -0.00373   0.01158   0.00785   1.10613
   D126      -3.09312  -0.00012  -0.00329   0.01043   0.00713  -3.08598
   D127       1.09596  -0.00012  -0.00375   0.01147   0.00772   1.10368
   D128      -0.99850  -0.00011  -0.00399   0.01189   0.00791  -0.99060
   D129       1.13824   0.00003  -0.00389   0.01226   0.00837   1.14661
   D130      -0.95587   0.00003  -0.00434   0.01330   0.00896  -0.94691
   D131      -3.05033   0.00004  -0.00458   0.01372   0.00915  -3.04118
   D132      -3.08514   0.00225   0.01229  -0.00123   0.01105  -3.07408
   D133       0.04240   0.00029   0.01126  -0.00789   0.00336   0.04577
   D134       0.05813   0.00095   0.00652  -0.00319   0.00334   0.06147
   D135      -3.09752  -0.00101   0.00549  -0.00985  -0.00435  -3.10187
   D136       3.12193  -0.00134  -0.00617  -0.00189  -0.00807   3.11386
   D137      -0.01587  -0.00109  -0.00642   0.00080  -0.00563  -0.02150
   D138      -0.02133  -0.00006  -0.00045   0.00005  -0.00040  -0.02173
   D139       3.12407   0.00020  -0.00070   0.00274   0.00204   3.12610
   D140      -3.12683  -0.00003   0.00110  -0.00125  -0.00014  -3.12697
   D141       0.01814  -0.00004   0.00224  -0.00426  -0.00202   0.01612
   D142      -0.00095  -0.00002   0.00003  -0.00011  -0.00008  -0.00103
   D143      -3.13917  -0.00003   0.00117  -0.00312  -0.00195  -3.14112
   D144       3.12848   0.00001  -0.00093   0.00106   0.00014   3.12862
   D145      -0.01289  -0.00001  -0.00043  -0.00014  -0.00058  -0.01347
   D146       0.00247   0.00000   0.00014  -0.00008   0.00006   0.00254
   D147      -3.13890  -0.00001   0.00063  -0.00128  -0.00065  -3.13956
   D148       3.10280  -0.00246  -0.01060   0.00164  -0.00896   3.09384
   D149      -0.05855  -0.00111  -0.00826   0.00467  -0.00358  -0.06213
   D150      -0.02451  -0.00048  -0.00956   0.00845  -0.00111  -0.02563
   D151       3.09733   0.00087  -0.00722   0.01149   0.00427   3.10159
   D152      -0.01484  -0.00066  -0.00388   0.00158  -0.00230  -0.01714
   D153       3.12631   0.00026  -0.00415   0.00999   0.00584   3.13215
   D154       3.12294  -0.00091  -0.00362  -0.00111  -0.00474   3.11820
   D155      -0.01910   0.00001  -0.00389   0.00730   0.00340  -0.01569
   D156      -0.00084   0.00003  -0.00019   0.00028   0.00009  -0.00075
   D157       3.14141   0.00003  -0.00070   0.00090   0.00020  -3.14157
   D158       3.13739   0.00003  -0.00132   0.00328   0.00196   3.13935
   D159      -0.00354   0.00004  -0.00183   0.00390   0.00207  -0.00147
   D160      -0.00221   0.00001  -0.00015   0.00009  -0.00006  -0.00227
   D161       3.13961   0.00000  -0.00018   0.00007  -0.00012   3.13950
   D162       3.13917   0.00003  -0.00065   0.00130   0.00066   3.13982
   D163      -0.00220   0.00001  -0.00068   0.00128   0.00060  -0.00160
   D164      -3.13918   0.00168   0.00618   0.00007   0.00626  -3.13292
   D165       0.01359   0.00107   0.00729  -0.00744  -0.00015   0.01344
   D166       0.02221   0.00038   0.00387  -0.00297   0.00090   0.02312
   D167      -3.10820  -0.00023   0.00497  -0.01048  -0.00551  -3.11371
   D168       0.01419   0.00048   0.00213  -0.00012   0.00201   0.01620
   D169      -3.13848   0.00109   0.00104   0.00733   0.00837  -3.13012
   D170      -3.12696  -0.00043   0.00240  -0.00849  -0.00610  -3.13306
   D171       0.00355   0.00017   0.00131  -0.00105   0.00026   0.00381
   D172       0.00112  -0.00001   0.00017  -0.00026  -0.00009   0.00103
   D173      -3.14072  -0.00001   0.00012  -0.00017  -0.00005  -3.14077
   D174      -3.14113  -0.00001   0.00068  -0.00088  -0.00020  -3.14133
   D175       0.00021  -0.00001   0.00063  -0.00079  -0.00016   0.00005
   D176       0.00040  -0.00001   0.00000   0.00008   0.00008   0.00047
   D177      -3.14094  -0.00001   0.00005  -0.00002   0.00004  -3.14091
   D178      -3.14143   0.00001   0.00003   0.00010   0.00013  -3.14129
   D179       0.00042   0.00000   0.00008   0.00001   0.00009   0.00051
   D180       3.10804   0.00040  -0.00154  -0.00685  -0.00840   3.09964
   D181      -0.03645   0.00017  -0.00212  -0.00488  -0.00701  -0.04345
   D182      -0.00122   0.00013  -0.00008  -0.00127  -0.00135  -0.00257
   D183       3.13749  -0.00011  -0.00067   0.00071   0.00004   3.13753
   D184       0.01191  -0.00021  -0.00130  -0.00187  -0.00318   0.00874
   D185      -3.13878  -0.00002  -0.00051   0.00418   0.00367  -3.13511
   D186      -3.12678   0.00003  -0.00072  -0.00386  -0.00458  -3.13135
   D187       0.00572   0.00022   0.00008   0.00219   0.00227   0.00799
   D188      -0.01334   0.00011   0.00196   0.00255   0.00451  -0.00883
   D189       3.10519   0.00010   0.00341   0.00074   0.00414   3.10933
   D190       3.13734  -0.00008   0.00117  -0.00349  -0.00232   3.13501
   D191      -0.02732  -0.00009   0.00261  -0.00531  -0.00270  -0.03002
   D192       0.00428   0.00009  -0.00133  -0.00017  -0.00150   0.00278
   D193      -3.13380   0.00012  -0.00096   0.00347   0.00251  -3.13128
   D194      -3.11442   0.00010  -0.00276   0.00167  -0.00109  -3.11551
   D195       0.03069   0.00013  -0.00240   0.00532   0.00292   0.03362
   D196       0.49205   0.00022   0.00617   0.03504   0.04121   0.53326
   D197       2.59727   0.00025   0.00609   0.03518   0.04126   2.63854
   D198      -1.59391   0.00020   0.00572   0.03595   0.04168  -1.55223
   D199      -2.67287   0.00021   0.00763   0.03319   0.04082  -2.63205
   D200      -0.56765   0.00024   0.00755   0.03333   0.04088  -0.52678
   D201       1.52435   0.00019   0.00718   0.03411   0.04129   1.56564
         Item               Value     Threshold  Converged?
 Maximum Force            0.004065     0.000450     NO 
 RMS     Force            0.000656     0.000300     NO 
 Maximum Displacement     0.242378     0.001800     NO 
 RMS     Displacement     0.048681     0.001200     NO 
 Predicted change in Energy=-2.067912D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.559789   -2.774398   -1.350597
      2          9           0       -6.384508    1.918849   -1.071042
      3          9           0       -7.320592    0.290989    0.020332
      4          9           0       -5.956159    1.641108    1.037125
      5          8           0        4.233334    1.464705    0.424827
      6          8           0        2.384576   -1.646306   -1.684542
      7          8           0        4.934300    0.105473    1.948190
      8          8           0       -2.058264   -3.704703   -2.272411
      9          8           0       -0.485086   -1.972616   -1.800378
     10          7           0       -1.273857   -3.480359    0.058863
     11          7           0       -3.904749   -2.126269   -0.270006
     12          6           0        3.215292    1.826613   -0.529431
     13          6           0        2.974291    0.715678   -1.551435
     14          6           0        1.948168    2.138947    0.282324
     15          6           0        3.744808    3.088695   -1.223328
     16          6           0        2.926283   -0.639190   -0.928951
     17          6           0        3.473918   -0.890920    0.285981
     18          6           0        0.851895    2.828076   -0.503435
     19          6           0        3.417900   -2.191440    1.030958
     20          6           0        5.194409    2.988330   -1.646044
     21          6           0        4.223568    0.189286    0.943578
     22          6           0        3.976224   -3.362717    0.228269
     23          6           0        2.010414   -2.461348    1.489060
     24          6           0       -0.240558    3.296418    0.395568
     25          6           0        5.657218    4.266771   -2.297287
     26          6           0        5.482947   -3.348923    0.192615
     27          6           0        1.044391   -2.908334    0.584163
     28          6           0        1.661014   -2.257498    2.828412
     29          6           0       -1.508994    2.709889    0.347982
     30          6           0       -0.007247    4.349767    1.289513
     31          6           0       -0.292480   -3.083726    0.993688
     32          6           0        0.349860   -2.475148    3.247892
     33          6           0       -0.631546   -2.875963    2.345870
     34          6           0       -2.529083    3.167773    1.181793
     35          6           0       -1.026601    4.804850    2.122993
     36          6           0       -2.290217    4.214851    2.070736
     37          6           0       -2.857511   -1.657923   -0.990670
     38          6           0       -2.808243   -0.344365   -1.484238
     39          6           0       -3.878780    0.520438   -1.229449
     40          6           0       -4.951742    0.041433   -0.482257
     41          6           0       -4.924029   -1.294289   -0.021871
     42          6           0       -6.125146    0.946308   -0.137042
     43          1           0        3.801029    0.713638   -2.314401
     44          1           0        2.016490    0.926152   -2.097858
     45          1           0        2.251377    2.791303    1.145768
     46          1           0        1.559026    1.178045    0.712012
     47          1           0        3.101908    3.283235   -2.121301
     48          1           0        3.630017    3.953534   -0.517104
     49          1           0        0.437065    2.127550   -1.276593
     50          1           0        1.270725    3.716543   -1.049168
     51          1           0        4.067827   -2.081526    1.953392
     52          1           0        5.828626    2.767651   -0.745933
     53          1           0        5.327277    2.134563   -2.360916
     54          1           0        3.620423   -4.316920    0.700785
     55          1           0        3.574887   -3.338888   -0.818978
     56          1           0        5.044254    4.496060   -3.202188
     57          1           0        6.725559    4.174445   -2.608757
     58          1           0        5.570209    5.125022   -1.587987
     59          1           0        1.598627   -1.302327   -2.148272
     60          1           0        5.857543   -2.382076   -0.221788
     61          1           0        5.858190   -4.180666   -0.451030
     62          1           0        5.905785   -3.476690    1.218463
     63          1           0        1.342425   -3.101698   -0.462144
     64          1           0        2.422016   -1.919314    3.548865
     65          1           0       -1.706596    1.880494   -0.349766
     66          1           0        0.988071    4.817613    1.331199
     67          1           0        0.081362   -2.322136    4.304439
     68          1           0       -1.663211   -3.031957    2.695407
     69          1           0       -3.525442    2.701500    1.139234
     70          1           0       -0.833971    5.631142    2.823260
     71          1           0       -3.095292    4.574376    2.728175
     72          1           0       -1.877357   -4.193914    0.407733
     73          1           0       -1.934785   -0.001018   -2.063895
     74          1           0       -3.873167    1.555652   -1.608237
     75          1           0       -5.766106   -1.707597    0.566164
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0987569      0.0545709      0.0420990
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2853.4731805817 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440567233867     A.U. after   14 cycles
             Convg  =    0.5227D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000002988    0.000650525   -0.001683717
      2        9           0.000198999   -0.000011942    0.000015110
      3        9           0.000088548   -0.000150068    0.000238765
      4        9          -0.000080649   -0.000251910    0.000000313
      5        8          -0.000309778   -0.000225254   -0.000748680
      6        8          -0.000399077   -0.000973536    0.000179703
      7        8          -0.000327846    0.000915104    0.000759743
      8        8          -0.000503288   -0.000120979    0.000293830
      9        8           0.000237252    0.000211800    0.000153489
     10        7           0.000272161   -0.000083510    0.000183424
     11        7           0.000243348    0.000083674    0.000551836
     12        6           0.000582742   -0.000599189    0.000090716
     13        6           0.000358492   -0.000100633   -0.000012385
     14        6          -0.000040855    0.000568562   -0.000012725
     15        6          -0.000217272   -0.000506917   -0.000239440
     16        6           0.000633953   -0.000567236   -0.001623252
     17        6          -0.000002004    0.002106366    0.000370308
     18        6           0.000439251    0.000189128    0.000012740
     19        6           0.000541878   -0.002003905   -0.000000486
     20        6          -0.000339934   -0.000099798   -0.000059980
     21        6           0.000601270   -0.000255223    0.000947013
     22        6           0.000292222    0.000463381   -0.000205400
     23        6          -0.000337609    0.001077897   -0.000445759
     24        6          -0.000090026   -0.000198324   -0.000068745
     25        6           0.000090514    0.000117569    0.000080186
     26        6           0.000181033   -0.000031649    0.000133224
     27        6          -0.000241616    0.000385095    0.000612261
     28        6          -0.000111570   -0.000580517   -0.000249841
     29        6           0.000211387   -0.000005041   -0.000076517
     30        6           0.000107878   -0.000161584    0.000068907
     31        6          -0.000509502    0.000858130   -0.000530744
     32        6           0.000199114    0.000146175    0.000151540
     33        6          -0.000253870   -0.000268881    0.000954582
     34        6          -0.000232571   -0.000134418    0.000155397
     35        6           0.000058440    0.000039228   -0.000080178
     36        6          -0.000078229    0.000155194   -0.000118682
     37        6          -0.001152757    0.000116712   -0.000795884
     38        6           0.000120048    0.000539288   -0.000260993
     39        6          -0.000337299   -0.000276118    0.000060327
     40        6          -0.000086275    0.000203956    0.000034897
     41        6           0.000811674   -0.000299569    0.000154889
     42        6           0.000024801   -0.000335782   -0.000059468
     43        1          -0.000223872    0.000122414   -0.000010695
     44        1           0.000035845   -0.000068381    0.000166278
     45        1          -0.000092489    0.000017421    0.000112323
     46        1          -0.000001103   -0.000110826   -0.000113716
     47        1          -0.000000196   -0.000193194   -0.000171639
     48        1          -0.000007463    0.000232220   -0.000178843
     49        1          -0.000090636    0.000089123    0.000011317
     50        1          -0.000173482   -0.000209209   -0.000087289
     51        1           0.000047857   -0.000026336    0.000242297
     52        1          -0.000080010    0.000020084   -0.000002039
     53        1          -0.000058089    0.000174331   -0.000061672
     54        1          -0.000200881    0.000303312   -0.000157758
     55        1           0.000150995   -0.000213581   -0.000002191
     56        1           0.000013258   -0.000057058   -0.000090855
     57        1          -0.000072851    0.000038199   -0.000023214
     58        1          -0.000026324   -0.000052337    0.000032365
     59        1          -0.000295577    0.000225914    0.000430143
     60        1          -0.000171568   -0.000006347   -0.000041944
     61        1          -0.000016044    0.000111396    0.000001406
     62        1          -0.000130070    0.000012346    0.000049132
     63        1           0.000440520   -0.000605327    0.000390384
     64        1           0.000152284   -0.000093122    0.000217173
     65        1          -0.000142892   -0.000038180    0.000151685
     66        1           0.000048675   -0.000003459    0.000021665
     67        1          -0.000123256   -0.000008040    0.000038178
     68        1           0.000003860   -0.000003772   -0.000011459
     69        1           0.000298617   -0.000000321    0.000022602
     70        1           0.000026724    0.000004374   -0.000011407
     71        1          -0.000056430    0.000049353   -0.000030126
     72        1          -0.000009365   -0.000183773   -0.000033496
     73        1          -0.000018237    0.000085766    0.000163586
     74        1          -0.000020721   -0.000033084    0.000013967
     75        1           0.000146954   -0.000165705    0.000033518
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002106366 RMS     0.000391786

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001461050 RMS     0.000318062
 Search for a local minimum.
 Step number  31 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31
 DE= -2.24D-04 DEPred=-2.07D-04 R= 1.08D+00
 SS=  1.41D+00  RLast= 1.84D-01 DXNew= 1.1759D+00 5.5160D-01
 Trust test= 1.08D+00 RLast= 1.84D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00205   0.00212   0.00244   0.00295   0.00343
     Eigenvalues ---    0.00420   0.00469   0.00489   0.00493   0.00511
     Eigenvalues ---    0.00610   0.00738   0.01103   0.01230   0.01341
     Eigenvalues ---    0.01403   0.01473   0.01528   0.01584   0.01666
     Eigenvalues ---    0.01718   0.01780   0.01791   0.01943   0.02004
     Eigenvalues ---    0.02144   0.02153   0.02153   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02160   0.02165
     Eigenvalues ---    0.02173   0.02195   0.02203   0.02224   0.02254
     Eigenvalues ---    0.02266   0.02294   0.02314   0.02633   0.03017
     Eigenvalues ---    0.03554   0.03652   0.03755   0.03795   0.03908
     Eigenvalues ---    0.04050   0.04512   0.04678   0.04858   0.04899
     Eigenvalues ---    0.04926   0.04967   0.05112   0.05459   0.05478
     Eigenvalues ---    0.05583   0.05635   0.05657   0.05681   0.05699
     Eigenvalues ---    0.05726   0.06263   0.07349   0.08028   0.08123
     Eigenvalues ---    0.08362   0.08510   0.08630   0.09071   0.09450
     Eigenvalues ---    0.09528   0.10109   0.10264   0.10331   0.10596
     Eigenvalues ---    0.12022   0.12068   0.12259   0.12298   0.12474
     Eigenvalues ---    0.12946   0.13521   0.15516   0.15879   0.15943
     Eigenvalues ---    0.15963   0.15982   0.15992   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16003   0.16008   0.16011   0.16030   0.16054
     Eigenvalues ---    0.16221   0.16410   0.17154   0.18184   0.18529
     Eigenvalues ---    0.20547   0.21015   0.21321   0.21900   0.21967
     Eigenvalues ---    0.22002   0.22085   0.22136   0.22203   0.22401
     Eigenvalues ---    0.22734   0.23232   0.23409   0.23498   0.23581
     Eigenvalues ---    0.23721   0.23849   0.24584   0.24646   0.24744
     Eigenvalues ---    0.24976   0.25001   0.25081   0.25279   0.25474
     Eigenvalues ---    0.26066   0.27054   0.27442   0.28371   0.28868
     Eigenvalues ---    0.29458   0.29721   0.30038   0.30121   0.30226
     Eigenvalues ---    0.30748   0.31112   0.31641   0.32186   0.32620
     Eigenvalues ---    0.32932   0.33345   0.33821   0.33863   0.33903
     Eigenvalues ---    0.34004   0.34026   0.34063   0.34133   0.34158
     Eigenvalues ---    0.34240   0.34261   0.34266   0.34271   0.34277
     Eigenvalues ---    0.34288   0.34339   0.34451   0.34536   0.34593
     Eigenvalues ---    0.34855   0.35157   0.35166   0.35190   0.35227
     Eigenvalues ---    0.35258   0.35262   0.35272   0.35289   0.35452
     Eigenvalues ---    0.35598   0.35959   0.36187   0.37072   0.37542
     Eigenvalues ---    0.38232   0.41060   0.42247   0.42430   0.42704
     Eigenvalues ---    0.43517   0.44036   0.44450   0.45596   0.45949
     Eigenvalues ---    0.46281   0.46461   0.46475   0.46528   0.46646
     Eigenvalues ---    0.47245   0.47450   0.48029   0.49790   0.50727
     Eigenvalues ---    0.51475   0.51553   0.52017   0.52896   0.53903
     Eigenvalues ---    0.55829   0.57402   0.65192   0.70945   0.79592
     Eigenvalues ---    0.83702   0.95146   0.97613   1.302481000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-7.63864425D-05.
 DIIS coeffs:      1.02636     -0.04747     -0.05339     -0.07539      0.14989
 Iteration  1 RMS(Cart)=  0.04297694 RMS(Int)=  0.00028038
 Iteration  2 RMS(Cart)=  0.00058313 RMS(Int)=  0.00000592
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000592
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64810  -0.00057  -0.00034  -0.00092  -0.00126   2.64684
    R2        2.67257  -0.00029  -0.00089   0.00113   0.00023   2.67281
    R3        3.02752   0.00091   0.00096   0.00237   0.00333   3.03085
    R4        3.30575   0.00048   0.00094  -0.00046   0.00047   3.30622
    R5        2.59482  -0.00004  -0.00018   0.00005  -0.00013   2.59469
    R6        2.59334   0.00013   0.00014  -0.00011   0.00003   2.59337
    R7        2.59792   0.00014   0.00005   0.00005   0.00010   2.59802
    R8        2.72409   0.00071   0.00016   0.00138   0.00155   2.72564
    R9        2.60199   0.00146   0.00077   0.00075   0.00152   2.60351
   R10        2.59013  -0.00115  -0.00097  -0.00050  -0.00147   2.58866
   R11        1.84293  -0.00053  -0.00074  -0.00030  -0.00104   1.84189
   R12        2.33089   0.00106   0.00012   0.00031   0.00043   2.33132
   R13        2.66868   0.00056   0.00040   0.00107   0.00146   2.67014
   R14        1.88507  -0.00007  -0.00017  -0.00029  -0.00047   1.88461
   R15        2.56015   0.00123   0.00035   0.00136   0.00170   2.56186
   R16        2.53018   0.00092   0.00048   0.00015   0.00063   2.53081
   R17        2.88872  -0.00021   0.00000  -0.00042  -0.00042   2.88830
   R18        2.90435  -0.00008   0.00023  -0.00020   0.00003   2.90437
   R19        2.89981   0.00102   0.00119   0.00141   0.00260   2.90241
   R20        2.81909  -0.00015  -0.00015   0.00016   0.00001   2.81910
   R21        2.12594   0.00020   0.00030   0.00037   0.00067   2.12661
   R22        2.12143  -0.00002  -0.00003   0.00028   0.00025   2.12168
   R23        2.86225   0.00031   0.00035   0.00073   0.00108   2.86333
   R24        2.12377   0.00013   0.00032   0.00060   0.00092   2.12469
   R25        2.12070  -0.00011  -0.00004   0.00003   0.00000   2.12070
   R26        2.85974   0.00048   0.00027   0.00080   0.00106   2.86080
   R27        2.11913   0.00022   0.00039   0.00069   0.00108   2.12021
   R28        2.12111  -0.00027  -0.00008  -0.00003  -0.00012   2.12099
   R29        2.56288   0.00141   0.00126  -0.00043   0.00083   2.56371
   R30        2.83426  -0.00029   0.00011  -0.00074  -0.00063   2.83364
   R31        2.77813   0.00038  -0.00026   0.00152   0.00125   2.77937
   R32        2.81627   0.00029   0.00008   0.00060   0.00068   2.81695
   R33        2.12171  -0.00003   0.00023   0.00031   0.00054   2.12225
   R34        2.12341   0.00026   0.00031  -0.00010   0.00020   2.12362
   R35        2.88326   0.00068   0.00125   0.00037   0.00162   2.88487
   R36        2.84322  -0.00101  -0.00021  -0.00181  -0.00203   2.84119
   R37        2.14246   0.00016   0.00016   0.00056   0.00072   2.14318
   R38        2.84886  -0.00003  -0.00006  -0.00006  -0.00013   2.84874
   R39        2.12216   0.00004   0.00012   0.00020   0.00032   2.12248
   R40        2.11920   0.00015   0.00026   0.00034   0.00060   2.11980
   R41        2.84821   0.00016   0.00010  -0.00015  -0.00004   2.84817
   R42        2.12152  -0.00006   0.00014   0.00047   0.00061   2.12213
   R43        2.11984   0.00008   0.00040   0.00062   0.00102   2.12085
   R44        2.64010  -0.00085  -0.00035   0.00033  -0.00002   2.64008
   R45        2.64393   0.00032   0.00011  -0.00065  -0.00054   2.64338
   R46        2.64238   0.00015   0.00031   0.00026   0.00056   2.64294
   R47        2.64772  -0.00002  -0.00014  -0.00001  -0.00015   2.64757
   R48        2.11036   0.00010   0.00020   0.00026   0.00046   2.11082
   R49        2.11015   0.00008   0.00018   0.00024   0.00042   2.11057
   R50        2.11047   0.00007   0.00016   0.00020   0.00036   2.11083
   R51        2.11011   0.00015   0.00027   0.00024   0.00050   2.11061
   R52        2.11014   0.00009   0.00015   0.00028   0.00043   2.11057
   R53        2.11065   0.00009   0.00020   0.00011   0.00031   2.11096
   R54        2.66290  -0.00115   0.00000   0.00066   0.00066   2.66356
   R55        2.08810  -0.00063  -0.00033  -0.00006  -0.00040   2.08771
   R56        2.63375   0.00011  -0.00001   0.00058   0.00057   2.63433
   R57        2.08088   0.00001  -0.00004  -0.00007  -0.00011   2.08077
   R58        2.63580   0.00004   0.00016   0.00039   0.00055   2.63635
   R59        2.08196  -0.00019  -0.00037  -0.00036  -0.00073   2.08123
   R60        2.63268  -0.00015  -0.00010  -0.00016  -0.00027   2.63241
   R61        2.07979  -0.00005  -0.00002  -0.00005  -0.00007   2.07972
   R62        2.66346   0.00097   0.00067   0.00080   0.00148   2.66494
   R63        2.63036   0.00006  -0.00017  -0.00023  -0.00040   2.62995
   R64        2.08024   0.00003   0.00004   0.00011   0.00015   2.08039
   R65        2.07942   0.00000   0.00010   0.00005   0.00015   2.07957
   R66        2.63456  -0.00018  -0.00007  -0.00013  -0.00020   2.63435
   R67        2.08038   0.00030   0.00017  -0.00021  -0.00004   2.08034
   R68        2.63720  -0.00015  -0.00012  -0.00005  -0.00018   2.63703
   R69        2.07890  -0.00002   0.00000   0.00010   0.00010   2.07900
   R70        2.07838  -0.00008  -0.00004   0.00000  -0.00004   2.07834
   R71        2.65335  -0.00024  -0.00008  -0.00034  -0.00042   2.65293
   R72        2.64484   0.00062   0.00030   0.00048   0.00078   2.64562
   R73        2.08455  -0.00006  -0.00007   0.00017   0.00010   2.08465
   R74        2.63140   0.00056   0.00027   0.00010   0.00037   2.63177
   R75        2.08314   0.00003  -0.00001   0.00017   0.00016   2.08330
   R76        2.67039   0.00038   0.00035   0.00064   0.00099   2.67138
   R77        2.87515   0.00081   0.00060   0.00122   0.00182   2.87697
   R78        2.09214   0.00016   0.00021   0.00037   0.00058   2.09272
    A1        2.02358  -0.00006   0.00145   0.00111   0.00257   2.02615
    A2        1.92802  -0.00007   0.00014  -0.00064  -0.00050   1.92752
    A3        1.87043   0.00042  -0.00136   0.00036  -0.00100   1.86943
    A4        1.97576  -0.00014   0.00061  -0.00035   0.00026   1.97602
    A5        1.84142  -0.00016  -0.00121  -0.00074  -0.00196   1.83946
    A6        1.80557   0.00006  -0.00005   0.00020   0.00015   1.80572
    A7        2.06797   0.00024   0.00018   0.00057   0.00078   2.06875
    A8        1.89809  -0.00032   0.00297  -0.00496  -0.00199   1.89610
    A9        2.19276  -0.00048  -0.00031   0.00199   0.00169   2.19445
   A10        2.11170   0.00027  -0.00025  -0.00084  -0.00109   2.11061
   A11        1.97123   0.00023   0.00016  -0.00106  -0.00089   1.97034
   A12        2.06262   0.00029   0.00034   0.00050   0.00083   2.06345
   A13        1.95138   0.00000  -0.00152  -0.00129  -0.00280   1.94858
   A14        1.85838  -0.00005   0.00012   0.00036   0.00048   1.85886
   A15        1.83603   0.00012   0.00003   0.00026   0.00028   1.83631
   A16        1.95070  -0.00028   0.00088   0.00072   0.00159   1.95229
   A17        1.92816  -0.00007  -0.00027   0.00017  -0.00011   1.92805
   A18        1.93498   0.00031   0.00072  -0.00026   0.00047   1.93545
   A19        1.96724   0.00009  -0.00036   0.00075   0.00042   1.96766
   A20        1.91652   0.00000  -0.00102  -0.00008  -0.00111   1.91541
   A21        1.90041  -0.00018   0.00008   0.00017   0.00025   1.90066
   A22        1.88073   0.00001   0.00045  -0.00009   0.00036   1.88109
   A23        1.92402  -0.00004   0.00007  -0.00067  -0.00062   1.92340
   A24        1.87258   0.00012   0.00083  -0.00013   0.00070   1.87328
   A25        1.99895   0.00018   0.00043  -0.00004   0.00039   1.99934
   A26        1.87687  -0.00006  -0.00001   0.00063   0.00063   1.87750
   A27        1.89032  -0.00003   0.00024  -0.00032  -0.00008   1.89024
   A28        1.90683   0.00013  -0.00007  -0.00095  -0.00102   1.90581
   A29        1.91477  -0.00025  -0.00043   0.00018  -0.00025   1.91452
   A30        1.87172   0.00004  -0.00019   0.00055   0.00036   1.87208
   A31        1.98483   0.00029   0.00044   0.00065   0.00109   1.98592
   A32        1.88279  -0.00003   0.00028   0.00010   0.00038   1.88316
   A33        1.89010  -0.00003   0.00023   0.00026   0.00048   1.89058
   A34        1.91452  -0.00007  -0.00014  -0.00026  -0.00040   1.91412
   A35        1.90161  -0.00020  -0.00066  -0.00044  -0.00110   1.90051
   A36        1.88760   0.00002  -0.00016  -0.00035  -0.00051   1.88709
   A37        2.03759  -0.00038   0.00169  -0.00359  -0.00190   2.03569
   A38        2.11419   0.00001  -0.00167   0.00222   0.00055   2.11474
   A39        2.12867   0.00038   0.00011   0.00141   0.00154   2.13021
   A40        2.20288   0.00091   0.00081   0.00251   0.00332   2.20621
   A41        2.06035  -0.00025  -0.00069  -0.00102  -0.00170   2.05865
   A42        2.01972  -0.00066  -0.00012  -0.00141  -0.00152   2.01820
   A43        1.93971   0.00031   0.00075  -0.00030   0.00045   1.94016
   A44        1.91855  -0.00028   0.00000   0.00105   0.00105   1.91960
   A45        1.91976   0.00008  -0.00031  -0.00102  -0.00133   1.91843
   A46        1.91839  -0.00001   0.00032  -0.00034  -0.00002   1.91837
   A47        1.89413  -0.00016  -0.00084   0.00101   0.00017   1.89430
   A48        1.87193   0.00006   0.00005  -0.00042  -0.00037   1.87156
   A49        1.97216   0.00036  -0.00093   0.00010  -0.00082   1.97134
   A50        1.91955  -0.00056   0.00271   0.00135   0.00406   1.92361
   A51        1.87408  -0.00004  -0.00097  -0.00043  -0.00139   1.87269
   A52        1.94420   0.00019   0.00068  -0.00087  -0.00020   1.94401
   A53        1.86783  -0.00008  -0.00012   0.00132   0.00120   1.86903
   A54        1.88172   0.00014  -0.00160  -0.00156  -0.00316   1.87856
   A55        1.93745  -0.00001  -0.00001   0.00017   0.00016   1.93761
   A56        1.90722   0.00003  -0.00002  -0.00019  -0.00021   1.90702
   A57        1.91989   0.00009   0.00003  -0.00028  -0.00025   1.91964
   A58        1.91720  -0.00003  -0.00009  -0.00013  -0.00022   1.91698
   A59        1.91120  -0.00004   0.00002   0.00032   0.00034   1.91154
   A60        1.86965  -0.00003   0.00007   0.00010   0.00017   1.86982
   A61        1.94519   0.00083   0.00029   0.00032   0.00062   1.94580
   A62        2.11263  -0.00045  -0.00043  -0.00022  -0.00064   2.11199
   A63        2.22461  -0.00039  -0.00006  -0.00021  -0.00027   2.22434
   A64        1.95113  -0.00016  -0.00005   0.00029   0.00024   1.95138
   A65        1.89134   0.00035   0.00095   0.00046   0.00141   1.89274
   A66        1.92188  -0.00017  -0.00081  -0.00036  -0.00117   1.92071
   A67        1.91193  -0.00024  -0.00057  -0.00067  -0.00124   1.91070
   A68        1.91280   0.00025   0.00031   0.00034   0.00065   1.91345
   A69        1.87297  -0.00004   0.00019  -0.00008   0.00010   1.87307
   A70        2.10253  -0.00092   0.00061  -0.00225  -0.00163   2.10090
   A71        2.09318   0.00099  -0.00004   0.00221   0.00218   2.09536
   A72        2.08746  -0.00008  -0.00063   0.00003  -0.00059   2.08686
   A73        2.10903  -0.00003  -0.00013   0.00015   0.00002   2.10905
   A74        2.09332   0.00014   0.00022  -0.00036  -0.00014   2.09319
   A75        2.08073  -0.00012  -0.00010   0.00022   0.00012   2.08085
   A76        1.93440   0.00004   0.00001   0.00000   0.00001   1.93442
   A77        1.92207   0.00001  -0.00005  -0.00010  -0.00015   1.92192
   A78        1.93201   0.00000  -0.00006  -0.00019  -0.00025   1.93176
   A79        1.89241  -0.00002   0.00004   0.00004   0.00008   1.89249
   A80        1.89029  -0.00002   0.00004   0.00015   0.00020   1.89048
   A81        1.89150  -0.00001   0.00002   0.00010   0.00012   1.89162
   A82        1.93058   0.00011   0.00002  -0.00009  -0.00007   1.93050
   A83        1.92065   0.00003   0.00007  -0.00018  -0.00012   1.92053
   A84        1.93444   0.00010   0.00007  -0.00003   0.00003   1.93448
   A85        1.89473  -0.00006   0.00009  -0.00020  -0.00011   1.89462
   A86        1.88905  -0.00012  -0.00021   0.00059   0.00038   1.88944
   A87        1.89335  -0.00007  -0.00004  -0.00007  -0.00011   1.89324
   A88        2.10317   0.00057   0.00052   0.00073   0.00126   2.10443
   A89        2.07465   0.00023   0.00085  -0.00094  -0.00007   2.07458
   A90        2.10516  -0.00081  -0.00155   0.00012  -0.00142   2.10374
   A91        2.09475  -0.00006   0.00045  -0.00029   0.00016   2.09491
   A92        2.09265   0.00032   0.00050   0.00108   0.00157   2.09422
   A93        2.09577  -0.00026  -0.00094  -0.00077  -0.00172   2.09405
   A94        2.10063   0.00005   0.00004  -0.00016  -0.00012   2.10051
   A95        2.09443  -0.00008  -0.00021   0.00004  -0.00017   2.09426
   A96        2.08813   0.00002   0.00017   0.00012   0.00029   2.08842
   A97        2.10070   0.00002   0.00004  -0.00019  -0.00015   2.10055
   A98        2.08787   0.00000   0.00011  -0.00047  -0.00037   2.08751
   A99        2.09461  -0.00002  -0.00015   0.00066   0.00051   2.09513
   A100       2.09655  -0.00107  -0.00084   0.00135   0.00052   2.09707
   A101       2.10516   0.00122   0.00107  -0.00045   0.00063   2.10579
   A102       2.08139  -0.00014  -0.00022  -0.00092  -0.00113   2.08025
   A103       2.10973  -0.00011  -0.00001   0.00049   0.00049   2.11022
   A104       2.09050  -0.00007  -0.00038  -0.00073  -0.00111   2.08939
   A105       2.08292   0.00018   0.00036   0.00023   0.00058   2.08350
   A106       2.08810  -0.00021  -0.00029   0.00013  -0.00014   2.08796
   A107       2.10528   0.00009   0.00002  -0.00064  -0.00062   2.10466
   A108       2.08980   0.00012   0.00027   0.00050   0.00077   2.09057
   A109       2.09719  -0.00010  -0.00016  -0.00020  -0.00036   2.09683
   A110       2.09411   0.00004   0.00010  -0.00066  -0.00056   2.09356
   A111       2.09188   0.00006   0.00006   0.00086   0.00092   2.09280
   A112       2.09672   0.00005   0.00007   0.00011   0.00018   2.09690
   A113       2.09215  -0.00001  -0.00005   0.00013   0.00008   2.09224
   A114       2.09431  -0.00004  -0.00002  -0.00024  -0.00026   2.09405
   A115       2.09040   0.00010   0.00010   0.00023   0.00033   2.09073
   A116       2.09583  -0.00002   0.00001   0.00011   0.00012   2.09595
   A117       2.09695  -0.00008  -0.00011  -0.00033  -0.00045   2.09650
   A118       2.05133   0.00055   0.00083  -0.00221  -0.00138   2.04995
   A119       2.09292  -0.00021  -0.00061   0.00282   0.00222   2.09514
   A120       2.13829  -0.00034  -0.00024  -0.00062  -0.00086   2.13743
   A121       2.07971   0.00017   0.00014   0.00038   0.00052   2.08023
   A122       2.09866  -0.00020  -0.00021  -0.00059  -0.00080   2.09786
   A123       2.10482   0.00003   0.00006   0.00022   0.00027   2.10509
   A124       2.06521   0.00024   0.00009   0.00008   0.00016   2.06537
   A125       2.11042  -0.00011   0.00000   0.00021   0.00020   2.11063
   A126       2.10755  -0.00013  -0.00008  -0.00028  -0.00037   2.10718
   A127       2.07701  -0.00008  -0.00001   0.00006   0.00005   2.07706
   A128       2.10765   0.00000   0.00068  -0.00132  -0.00064   2.10701
   A129       2.09829   0.00008  -0.00066   0.00125   0.00059   2.09889
   A130       2.14350  -0.00028  -0.00031  -0.00037  -0.00068   2.14282
   A131       2.03252   0.00030   0.00043   0.00007   0.00050   2.03301
   A132       2.10715  -0.00001  -0.00013   0.00030   0.00018   2.10732
   A133       1.82521  -0.00016  -0.00023  -0.00041  -0.00063   1.82458
   A134       1.81957  -0.00017  -0.00003   0.00001  -0.00002   1.81954
   A135       1.99608   0.00008   0.00038  -0.00004   0.00034   1.99641
   A136       1.82396  -0.00024  -0.00045  -0.00021  -0.00066   1.82330
   A137       1.99747   0.00021  -0.00004   0.00089   0.00085   1.99832
   A138       1.98184   0.00020   0.00028  -0.00032  -0.00005   1.98179
    D1        2.63387  -0.00005   0.00188   0.00243   0.00431   2.63818
    D2       -0.64852   0.00011  -0.00166   0.00325   0.00159  -0.64693
    D3        0.33151   0.00022  -0.00084   0.00176   0.00093   0.33244
    D4       -2.95087   0.00038  -0.00438   0.00258  -0.00180  -2.95267
    D5       -1.65253   0.00043   0.00035   0.00268   0.00303  -1.64951
    D6        1.34826   0.00060  -0.00319   0.00350   0.00030   1.34857
    D7        1.22020   0.00017   0.01004  -0.02076  -0.01072   1.20948
    D8       -1.88394   0.00004   0.01059  -0.02066  -0.01006  -1.89400
    D9       -2.89675   0.00023   0.01034  -0.01967  -0.00933  -2.90607
   D10        0.28230   0.00011   0.01090  -0.01957  -0.00867   0.27363
   D11       -0.81758   0.00004   0.01049  -0.02029  -0.00981  -0.82739
   D12        2.36147  -0.00009   0.01104  -0.02019  -0.00915   2.35231
   D13       -0.74552  -0.00009  -0.00300  -0.00176  -0.00476  -0.75028
   D14        1.38961  -0.00047  -0.00275  -0.00142  -0.00417   1.38544
   D15       -2.83886  -0.00008  -0.00186  -0.00143  -0.00329  -2.84214
   D16       -2.87307  -0.00014  -0.00343   0.00273  -0.00068  -2.87375
   D17        0.30748   0.00007   0.00067   0.00553   0.00620   0.31369
   D18       -0.71684   0.00002   0.02055  -0.03784  -0.01729  -0.73413
   D19        2.50268  -0.00024   0.01845  -0.03858  -0.02012   2.48255
   D20       -0.90611   0.00106  -0.00183   0.02554   0.02371  -0.88240
   D21        2.25006   0.00074  -0.00496   0.02750   0.02254   2.27259
   D22        2.36649   0.00090   0.00149   0.02479   0.02628   2.39277
   D23       -0.76053   0.00058  -0.00164   0.02675   0.02511  -0.73542
   D24       -3.10670  -0.00013   0.00131   0.00313   0.00444  -3.10226
   D25       -0.00361   0.00000   0.00073   0.00311   0.00384   0.00023
   D26        0.00351  -0.00006  -0.00120  -0.00431  -0.00551  -0.00200
   D27        3.13788  -0.00002  -0.00195  -0.00512  -0.00707   3.13080
   D28        0.75290  -0.00004   0.00311  -0.00117   0.00194   0.75484
   D29       -1.34404  -0.00011   0.00347  -0.00151   0.00197  -1.34207
   D30        2.89360  -0.00016   0.00300  -0.00140   0.00161   2.89521
   D31       -1.32850   0.00021   0.00340  -0.00124   0.00216  -1.32634
   D32        2.85774   0.00014   0.00376  -0.00157   0.00219   2.85993
   D33        0.81220   0.00009   0.00329  -0.00146   0.00183   0.81403
   D34        2.79132   0.00006   0.00203  -0.00154   0.00049   2.79181
   D35        0.69437  -0.00001   0.00239  -0.00188   0.00052   0.69489
   D36       -1.35117  -0.00006   0.00193  -0.00177   0.00016  -1.35101
   D37        2.91997   0.00038  -0.00042   0.00432   0.00389   2.92386
   D38        0.79722   0.00015  -0.00061   0.00510   0.00448   0.80171
   D39       -1.22025   0.00016  -0.00051   0.00429   0.00378  -1.21648
   D40       -1.22765   0.00018  -0.00170   0.00339   0.00170  -1.22595
   D41        2.93279  -0.00005  -0.00188   0.00417   0.00230   2.93509
   D42        0.91531  -0.00005  -0.00178   0.00337   0.00159   0.91690
   D43        0.93187   0.00012  -0.00088   0.00394   0.00306   0.93494
   D44       -1.19087  -0.00011  -0.00107   0.00473   0.00366  -1.18721
   D45        3.07483  -0.00011  -0.00096   0.00392   0.00295   3.07779
   D46        0.80290  -0.00011  -0.00092  -0.00478  -0.00570   0.79721
   D47        2.93053  -0.00002  -0.00061  -0.00461  -0.00522   2.92532
   D48       -1.31353  -0.00003  -0.00053  -0.00483  -0.00536  -1.31889
   D49       -1.30576  -0.00014   0.00103  -0.00348  -0.00246  -1.30822
   D50        0.82187  -0.00005   0.00134  -0.00332  -0.00198   0.81989
   D51        2.86099  -0.00006   0.00142  -0.00354  -0.00212   2.85887
   D52        2.80504   0.00005  -0.00042  -0.00434  -0.00476   2.80027
   D53       -1.35052   0.00013  -0.00011  -0.00418  -0.00428  -1.35480
   D54        0.68860   0.00013  -0.00003  -0.00439  -0.00443   0.68418
   D55        2.85907  -0.00030  -0.00348  -0.00098  -0.00444   2.85463
   D56       -0.36114  -0.00005  -0.00142  -0.00020  -0.00163  -0.36277
   D57       -1.30669  -0.00023  -0.00468  -0.00067  -0.00532  -1.31201
   D58        1.75628   0.00002  -0.00262   0.00012  -0.00250   1.75378
   D59        0.73166  -0.00010  -0.00338  -0.00124  -0.00461   0.72705
   D60       -2.48855   0.00015  -0.00132  -0.00046  -0.00179  -2.49035
   D61       -2.97744  -0.00013  -0.00331   0.00430   0.00099  -2.97645
   D62        1.17800  -0.00013  -0.00421   0.00422   0.00001   1.17800
   D63       -0.87939  -0.00008  -0.00408   0.00471   0.00063  -0.87877
   D64       -0.87118   0.00000  -0.00308   0.00439   0.00131  -0.86987
   D65       -2.99892   0.00000  -0.00398   0.00430   0.00032  -2.99860
   D66        1.22687   0.00005  -0.00385   0.00479   0.00094   1.22781
   D67        1.17606  -0.00002  -0.00360   0.00460   0.00101   1.17706
   D68       -0.95169  -0.00002  -0.00450   0.00452   0.00002  -0.95167
   D69       -3.00908   0.00003  -0.00437   0.00501   0.00064  -3.00844
   D70       -3.12392   0.00003   0.00076  -0.00690  -0.00615  -3.13007
   D71       -1.00676  -0.00001   0.00063  -0.00708  -0.00645  -1.01320
   D72        1.04117   0.00003   0.00072  -0.00723  -0.00651   1.03466
   D73        1.04932  -0.00009   0.00019  -0.00728  -0.00709   1.04223
   D74       -3.11670  -0.00012   0.00007  -0.00746  -0.00739  -3.12409
   D75       -1.06877  -0.00008   0.00016  -0.00761  -0.00745  -1.07622
   D76       -1.01392   0.00004   0.00086  -0.00645  -0.00559  -1.01952
   D77        1.10324   0.00001   0.00073  -0.00663  -0.00590   1.09735
   D78       -3.13202   0.00005   0.00083  -0.00678  -0.00596  -3.13797
   D79       -0.14273  -0.00016  -0.00064  -0.00058  -0.00120  -0.14393
   D80        2.97441   0.00027   0.00107   0.00359   0.00469   2.97910
   D81        3.08089  -0.00040  -0.00289  -0.00114  -0.00404   3.07686
   D82       -0.08515   0.00003  -0.00118   0.00304   0.00185  -0.08330
   D83        0.98297   0.00047   0.00807   0.00085   0.00892   0.99189
   D84       -1.20164   0.00038   0.00578   0.00087   0.00665  -1.19499
   D85        3.03850   0.00055   0.00678   0.00225   0.00903   3.04753
   D86       -2.13467   0.00005   0.00639  -0.00324   0.00316  -2.13151
   D87        1.96391  -0.00004   0.00410  -0.00322   0.00088   1.96479
   D88       -0.07914   0.00012   0.00510  -0.00184   0.00326  -0.07588
   D89        0.13681  -0.00015   0.00166  -0.00603  -0.00435   0.13246
   D90       -2.95908   0.00007   0.00646  -0.00277   0.00370  -2.95538
   D91       -3.02668   0.00025   0.00320  -0.00224   0.00098  -3.02570
   D92        0.16061   0.00047   0.00800   0.00102   0.00903   0.16964
   D93       -1.95278   0.00021  -0.00894   0.03154   0.02260  -1.93018
   D94        1.20457   0.00019  -0.00824   0.03077   0.02253   1.22710
   D95        0.17506   0.00006  -0.00822   0.03244   0.02422   0.19927
   D96       -2.95077   0.00003  -0.00752   0.03167   0.02414  -2.92663
   D97        2.21723   0.00003  -0.00847   0.03233   0.02386   2.24109
   D98       -0.90860   0.00000  -0.00777   0.03156   0.02378  -0.88481
   D99        1.33215   0.00019  -0.00380   0.00352  -0.00028   1.33186
   D100      -2.84229   0.00003  -0.00391   0.00317  -0.00074  -2.84303
   D101      -0.79853   0.00009  -0.00359   0.00314  -0.00046  -0.79898
   D102      -2.77984  -0.00013  -0.00038   0.00471   0.00432  -2.77551
   D103      -0.67109  -0.00029  -0.00050   0.00437   0.00387  -0.66722
   D104       1.37268  -0.00023  -0.00018   0.00433   0.00415   1.37683
   D105      -0.72704   0.00009  -0.00202   0.00315   0.00113  -0.72592
   D106       1.38170  -0.00007  -0.00214   0.00280   0.00067   1.38237
   D107      -2.85772   0.00000  -0.00182   0.00277   0.00095  -2.85676
   D108       1.33183   0.00023   0.00194   0.00129   0.00323   1.33506
   D109      -1.80370   0.00065   0.00550   0.00356   0.00904  -1.79466
   D110      -0.86869   0.00004   0.00059   0.00079   0.00140  -0.86729
   D111       2.27896   0.00046   0.00416   0.00305   0.00721   2.28617
   D112      -2.91308  -0.00005   0.00134   0.00062   0.00197  -2.91111
   D113       0.23458   0.00037   0.00490   0.00289   0.00778   0.24235
   D114      -1.04150  -0.00002   0.00009  -0.00077  -0.00068  -1.04218
   D115      -3.13550  -0.00003   0.00006  -0.00076  -0.00070  -3.13619
   D116       1.05636  -0.00002   0.00012  -0.00070  -0.00059   1.05577
   D117       3.13038  -0.00003   0.00018  -0.00056  -0.00038   3.13000
   D118       1.03639  -0.00003   0.00015  -0.00055  -0.00040   1.03599
   D119      -1.05494  -0.00003   0.00020  -0.00049  -0.00029  -1.05523
   D120       1.08168   0.00005   0.00013  -0.00079  -0.00066   1.08102
   D121      -1.01231   0.00004   0.00010  -0.00078  -0.00068  -1.01299
   D122      -3.10365   0.00005   0.00015  -0.00072  -0.00057  -3.10421
   D123      -0.98926   0.00010  -0.00154  -0.00050  -0.00204  -0.99131
   D124      -3.08278   0.00008  -0.00171  -0.00008  -0.00179  -3.08457
   D125       1.10613   0.00008  -0.00174   0.00015  -0.00159   1.10454
   D126      -3.08598  -0.00008  -0.00232  -0.00082  -0.00314  -3.08912
   D127       1.10368  -0.00010  -0.00248  -0.00040  -0.00288   1.10080
   D128      -0.99060  -0.00010  -0.00252  -0.00016  -0.00268  -0.99328
   D129       1.14661  -0.00005  -0.00239  -0.00053  -0.00292   1.14370
   D130      -0.94691  -0.00007  -0.00255  -0.00010  -0.00266  -0.94956
   D131      -3.04118  -0.00006  -0.00259   0.00013  -0.00246  -3.04364
   D132      -3.07408   0.00076   0.00470  -0.00122   0.00346  -3.07063
   D133       0.04577   0.00018  -0.00092  -0.00530  -0.00621   0.03956
   D134       0.06147   0.00035   0.00116  -0.00346  -0.00232   0.05915
   D135      -3.10187  -0.00024  -0.00446  -0.00755  -0.01198  -3.11384
   D136       3.11386  -0.00058  -0.00208  -0.00011  -0.00220   3.11166
   D137      -0.02150  -0.00041  -0.00310  -0.00210  -0.00521  -0.02671
   D138      -0.02173  -0.00017   0.00142   0.00214   0.00357  -0.01816
   D139       3.12610   0.00001   0.00039   0.00015   0.00056   3.12666
   D140      -3.12697  -0.00004   0.00069  -0.00063   0.00006  -3.12691
   D141       0.01612   0.00003   0.00048  -0.00170  -0.00122   0.01490
   D142      -0.00103  -0.00001   0.00000   0.00013   0.00013  -0.00090
   D143      -3.14112   0.00005  -0.00020  -0.00094  -0.00115   3.14092
   D144       3.12862   0.00001  -0.00063  -0.00005  -0.00069   3.12794
   D145      -0.01347   0.00001  -0.00067  -0.00014  -0.00081  -0.01428
   D146       0.00254  -0.00002   0.00005  -0.00081  -0.00076   0.00178
   D147      -3.13956  -0.00001   0.00002  -0.00090  -0.00089  -3.14044
   D148       3.09384  -0.00054  -0.00573   0.00498  -0.00077   3.09308
   D149      -0.06213  -0.00021  -0.00265   0.00305   0.00041  -0.06172
   D150      -0.02563   0.00005  -0.00012   0.00915   0.00904  -0.01659
   D151       3.10159   0.00038   0.00296   0.00722   0.01021   3.11181
   D152      -0.01714  -0.00012  -0.00249  -0.00038  -0.00288  -0.02002
   D153       3.13215   0.00012   0.00070   0.00125   0.00195   3.13410
   D154       3.11820  -0.00030  -0.00147   0.00162   0.00014   3.11835
   D155      -0.01569  -0.00006   0.00173   0.00325   0.00498  -0.01071
   D156      -0.00075   0.00003  -0.00006   0.00067   0.00061  -0.00013
   D157      -3.14157   0.00005  -0.00016   0.00014  -0.00002  -3.14159
   D158       3.13935  -0.00004   0.00015   0.00174   0.00189   3.14124
   D159      -0.00147  -0.00002   0.00004   0.00121   0.00126  -0.00021
   D160      -0.00227   0.00003  -0.00005   0.00069   0.00064  -0.00163
   D161       3.13950   0.00001  -0.00013   0.00120   0.00107   3.14056
   D162       3.13982   0.00003  -0.00001   0.00078   0.00077   3.14059
   D163      -0.00160   0.00001  -0.00009   0.00129   0.00120  -0.00040
   D164      -3.13292   0.00020   0.00465  -0.00320   0.00145  -3.13147
   D165       0.01344   0.00025   0.00172  -0.00338  -0.00166   0.01178
   D166       0.02312  -0.00012   0.00154  -0.00129   0.00027   0.02339
   D167      -3.11371  -0.00007  -0.00139  -0.00146  -0.00284  -3.11655
   D168       0.01620   0.00027   0.00098  -0.00005   0.00093   0.01713
   D169      -3.13012   0.00022   0.00388   0.00012   0.00401  -3.12611
   D170      -3.13306   0.00002  -0.00221  -0.00168  -0.00390  -3.13695
   D171       0.00381  -0.00003   0.00069  -0.00151  -0.00082   0.00299
   D172       0.00103  -0.00002   0.00006  -0.00080  -0.00074   0.00030
   D173      -3.14077   0.00000   0.00009  -0.00123  -0.00114   3.14127
   D174      -3.14133  -0.00003   0.00016  -0.00027  -0.00011  -3.14144
   D175       0.00005  -0.00002   0.00019  -0.00070  -0.00051  -0.00046
   D176       0.00047  -0.00001  -0.00001   0.00012   0.00011   0.00058
   D177      -3.14091  -0.00003  -0.00004   0.00056   0.00052  -3.14039
   D178      -3.14129   0.00001   0.00007  -0.00039  -0.00032   3.14157
   D179       0.00051   0.00000   0.00004   0.00004   0.00009   0.00060
   D180       3.09964   0.00019  -0.00001   0.00037   0.00036   3.10000
   D181      -0.04345   0.00005  -0.00127  -0.00033  -0.00160  -0.04506
   D182      -0.00257   0.00004   0.00055   0.00050   0.00106  -0.00151
   D183       3.13753  -0.00010  -0.00071  -0.00020  -0.00091   3.13662
   D184       0.00874  -0.00003  -0.00136  -0.00293  -0.00429   0.00445
   D185      -3.13511  -0.00007   0.00042   0.00112   0.00154  -3.13357
   D186      -3.13135   0.00012  -0.00009  -0.00223  -0.00232  -3.13367
   D187       0.00799   0.00007   0.00169   0.00183   0.00351   0.01150
   D188      -0.00883  -0.00003   0.00092   0.00182   0.00274  -0.00608
   D189       3.10933  -0.00003   0.00147   0.00158   0.00305   3.11238
   D190       3.13501   0.00002  -0.00085  -0.00223  -0.00307   3.13194
   D191      -0.03002   0.00002  -0.00030  -0.00247  -0.00277  -0.03279
   D192       0.00278   0.00007   0.00037   0.00188   0.00226   0.00503
   D193      -3.13128   0.00003   0.00115   0.00273   0.00388  -3.12741
   D194      -3.11551   0.00007  -0.00018   0.00216   0.00197  -3.11354
   D195       0.03362   0.00003   0.00059   0.00301   0.00359   0.03721
   D196       0.53326   0.00020  -0.00394   0.04222   0.03828   0.57153
   D197       2.63854   0.00021  -0.00398   0.04234   0.03836   2.67690
   D198      -1.55223   0.00021  -0.00440   0.04248   0.03809  -1.51414
   D199      -2.63205   0.00020  -0.00338   0.04196   0.03857  -2.59348
   D200      -0.52678   0.00021  -0.00342   0.04208   0.03866  -0.48811
   D201       1.56564   0.00020  -0.00384   0.04222   0.03839   1.60403
         Item               Value     Threshold  Converged?
 Maximum Force            0.001461     0.000450     NO 
 RMS     Force            0.000318     0.000300     NO 
 Maximum Displacement     0.234743     0.001800     NO 
 RMS     Displacement     0.043054     0.001200     NO 
 Predicted change in Energy=-1.140129D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.554807   -2.831466   -1.320240
      2          9           0       -6.355153    1.894341   -1.160842
      3          9           0       -7.275126    0.324410    0.023960
      4          9           0       -5.887365    1.714932    0.949570
      5          8           0        4.218375    1.481664    0.392114
      6          8           0        2.343936   -1.633713   -1.682953
      7          8           0        4.948885    0.126370    1.906943
      8          8           0       -2.069721   -3.779392   -2.213616
      9          8           0       -0.474620   -2.051591   -1.795097
     10          7           0       -1.269275   -3.504418    0.107333
     11          7           0       -3.892451   -2.133716   -0.255138
     12          6           0        3.182608    1.840750   -0.545226
     13          6           0        2.931435    0.727331   -1.561732
     14          6           0        1.928062    2.149158    0.287328
     15          6           0        3.697038    3.104984   -1.249515
     16          6           0        2.897493   -0.626927   -0.936980
     17          6           0        3.464510   -0.877526    0.269754
     18          6           0        0.814085    2.830407   -0.481313
     19          6           0        3.421735   -2.174535    1.021036
     20          6           0        5.142151    3.012734   -1.691041
     21          6           0        4.219328    0.207188    0.915388
     22          6           0        3.978751   -3.346729    0.217151
     23          6           0        2.023412   -2.452491    1.498459
     24          6           0       -0.264793    3.297325    0.435251
     25          6           0        5.586036    4.289343   -2.358691
     26          6           0        5.484939   -3.325480    0.166615
     27          6           0        1.051236   -2.913420    0.607269
     28          6           0        1.684721   -2.236648    2.838382
     29          6           0       -1.523093    2.686827    0.431169
     30          6           0       -0.029153    4.372853    1.301627
     31          6           0       -0.281120   -3.094085    1.030200
     32          6           0        0.379119   -2.460412    3.272709
     33          6           0       -0.608394   -2.876014    2.384479
     34          6           0       -2.530893    3.143433    1.280958
     35          6           0       -1.036226    4.826856    2.150253
     36          6           0       -2.289517    4.213276    2.141493
     37          6           0       -2.838216   -1.691076   -0.983502
     38          6           0       -2.773944   -0.387651   -1.500994
     39          6           0       -3.834442    0.494674   -1.262556
     40          6           0       -4.915705    0.040915   -0.511216
     41          6           0       -4.904934   -1.287240   -0.027229
     42          6           0       -6.080527    0.966075   -0.187100
     43          1           0        3.748029    0.728159   -2.336064
     44          1           0        1.964874    0.932776   -2.094748
     45          1           0        2.242095    2.806631    1.143625
     46          1           0        1.551383    1.187587    0.726513
     47          1           0        3.041409    3.294552   -2.140034
     48          1           0        3.587101    3.971218   -0.544329
     49          1           0        0.388546    2.126025   -1.245513
     50          1           0        1.220069    3.718807   -1.036994
     51          1           0        4.080159   -2.055667    1.936774
     52          1           0        5.790071    2.804736   -0.797485
     53          1           0        5.272182    2.153738   -2.400649
     54          1           0        3.633658   -4.301994    0.696186
     55          1           0        3.566143   -3.328211   -0.826395
     56          1           0        4.959583    4.506105   -3.257721
     57          1           0        6.651268    4.202948   -2.683048
     58          1           0        5.500983    5.152730   -1.655110
     59          1           0        1.541296   -1.293338   -2.118755
     60          1           0        5.850484   -2.359009   -0.257356
     61          1           0        5.858082   -4.159227   -0.476050
     62          1           0        5.918560   -3.445365    1.189087
     63          1           0        1.337895   -3.105260   -0.442271
     64          1           0        2.448928   -1.886930    3.549787
     65          1           0       -1.722347    1.840809   -0.245214
     66          1           0        0.958360    4.858599    1.309242
     67          1           0        0.119952   -2.295677    4.329905
     68          1           0       -1.636388   -3.033056    2.744457
     69          1           0       -3.518937    2.658043    1.272334
     70          1           0       -0.842329    5.671416    2.828100
     71          1           0       -3.084704    4.572754    2.810849
     72          1           0       -1.879286   -4.201672    0.476540
     73          1           0       -1.895418   -0.065229   -2.085092
     74          1           0       -3.817336    1.522189   -1.661659
     75          1           0       -5.755633   -1.682023    0.561698
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0977764      0.0550295      0.0423035
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2854.4226598487 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440666001941     A.U. after   14 cycles
             Convg  =    0.4119D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000108964    0.000555213   -0.000762299
      2        9           0.000062227    0.000184344   -0.000008340
      3        9           0.000022927    0.000009473    0.000191422
      4        9          -0.000021586   -0.000127744    0.000029115
      5        8           0.000131513   -0.000311675   -0.000410891
      6        8          -0.000113317    0.000172479    0.000316433
      7        8           0.000073186    0.000273265    0.000223049
      8        8          -0.000475548    0.000181730    0.000060588
      9        8           0.000876747   -0.000081680    0.000421247
     10        7          -0.000823395   -0.000548106    0.000183146
     11        7          -0.000005299   -0.000178256   -0.000053312
     12        6          -0.000329022   -0.000376764    0.000271380
     13        6           0.000141027   -0.000313281   -0.000116004
     14        6          -0.000045893    0.000251228   -0.000145620
     15        6           0.000143835   -0.000129357   -0.000072977
     16        6           0.000278210   -0.000596582   -0.000413144
     17        6          -0.000042408    0.000767582    0.000300682
     18        6           0.000289023    0.000255476    0.000094170
     19        6          -0.000108270   -0.000755053    0.000078230
     20        6           0.000183848   -0.000030077    0.000120424
     21        6          -0.000238206    0.000026114    0.000162463
     22        6           0.000391956    0.000156562   -0.000226585
     23        6           0.000233564    0.000161725   -0.000898866
     24        6           0.000171520    0.000117534   -0.000257879
     25        6           0.000079486    0.000058967    0.000028913
     26        6           0.000095341   -0.000089621    0.000023498
     27        6           0.000385309   -0.000410745    0.000348570
     28        6           0.000232022   -0.000201961    0.000230575
     29        6          -0.000139941   -0.000262207    0.000128748
     30        6           0.000044937    0.000032827   -0.000019512
     31        6          -0.000328352    0.000844163   -0.000564525
     32        6          -0.000088509   -0.000109920    0.000001044
     33        6          -0.000083254   -0.000155761    0.000076384
     34        6          -0.000412137    0.000263917   -0.000126767
     35        6          -0.000041315   -0.000094029    0.000025437
     36        6          -0.000022249    0.000077172   -0.000049849
     37        6          -0.000215923   -0.000361207    0.000166655
     38        6          -0.000084013    0.000269935    0.000032143
     39        6           0.000109888   -0.000072157   -0.000190018
     40        6           0.000131190   -0.000026632    0.000184676
     41        6           0.000144371   -0.000019316   -0.000174227
     42        6          -0.000080479    0.000057911   -0.000108853
     43        1          -0.000023309    0.000049754    0.000084371
     44        1          -0.000101883   -0.000001590    0.000156337
     45        1           0.000072488    0.000176409   -0.000134200
     46        1          -0.000050311   -0.000130047   -0.000100265
     47        1          -0.000045775    0.000040591    0.000203994
     48        1           0.000108399    0.000255585   -0.000110730
     49        1          -0.000239605    0.000079357    0.000247453
     50        1          -0.000110724   -0.000167107   -0.000093347
     51        1          -0.000020231    0.000256737    0.000035520
     52        1           0.000040521    0.000003328   -0.000095643
     53        1          -0.000135182    0.000005974    0.000078787
     54        1          -0.000304099    0.000009410   -0.000224949
     55        1           0.000006532   -0.000261652    0.000276896
     56        1          -0.000071246    0.000001955    0.000048107
     57        1           0.000038674   -0.000070961    0.000008042
     58        1           0.000006845    0.000032099   -0.000073204
     59        1          -0.000113576    0.000289695   -0.000246224
     60        1          -0.000059066    0.000093101    0.000072799
     61        1          -0.000040192   -0.000017098    0.000070331
     62        1          -0.000109239   -0.000041243   -0.000073742
     63        1           0.000368608   -0.000072318    0.000255875
     64        1           0.000006667   -0.000098799    0.000100163
     65        1           0.000017396    0.000097342    0.000004461
     66        1           0.000029453   -0.000013476    0.000037525
     67        1          -0.000002229    0.000112834    0.000024091
     68        1          -0.000055815    0.000133728    0.000032281
     69        1           0.000312758   -0.000131071    0.000023820
     70        1           0.000025012    0.000041049   -0.000014547
     71        1          -0.000015012    0.000046069   -0.000012988
     72        1           0.000155384   -0.000108090   -0.000044353
     73        1           0.000080674   -0.000039297    0.000140098
     74        1          -0.000050003    0.000063572    0.000166894
     75        1          -0.000135961   -0.000101331    0.000057019
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000898866 RMS     0.000231174

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001314376 RMS     0.000212882
 Search for a local minimum.
 Step number  32 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
 DE= -9.88D-05 DEPred=-1.14D-04 R= 8.66D-01
 SS=  1.41D+00  RLast= 1.36D-01 DXNew= 1.1759D+00 4.0654D-01
 Trust test= 8.66D-01 RLast= 1.36D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00160   0.00217   0.00240   0.00317   0.00343
     Eigenvalues ---    0.00421   0.00462   0.00477   0.00490   0.00510
     Eigenvalues ---    0.00614   0.00731   0.01094   0.01232   0.01314
     Eigenvalues ---    0.01419   0.01457   0.01545   0.01578   0.01668
     Eigenvalues ---    0.01718   0.01784   0.01789   0.01951   0.02012
     Eigenvalues ---    0.02143   0.02153   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02163   0.02167
     Eigenvalues ---    0.02186   0.02193   0.02213   0.02225   0.02256
     Eigenvalues ---    0.02268   0.02301   0.02342   0.02745   0.03136
     Eigenvalues ---    0.03553   0.03656   0.03760   0.03797   0.03968
     Eigenvalues ---    0.04175   0.04511   0.04771   0.04855   0.04898
     Eigenvalues ---    0.04962   0.04995   0.05093   0.05459   0.05485
     Eigenvalues ---    0.05591   0.05635   0.05658   0.05698   0.05706
     Eigenvalues ---    0.05728   0.06446   0.07347   0.08118   0.08140
     Eigenvalues ---    0.08364   0.08518   0.08629   0.09077   0.09465
     Eigenvalues ---    0.09522   0.10098   0.10202   0.10330   0.10592
     Eigenvalues ---    0.11942   0.12031   0.12231   0.12307   0.12481
     Eigenvalues ---    0.12977   0.13553   0.15515   0.15873   0.15926
     Eigenvalues ---    0.15960   0.15982   0.15995   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16006   0.16009   0.16012   0.16050   0.16065
     Eigenvalues ---    0.16240   0.16388   0.17195   0.18191   0.18549
     Eigenvalues ---    0.20493   0.21045   0.21320   0.21901   0.21995
     Eigenvalues ---    0.22053   0.22085   0.22144   0.22201   0.22399
     Eigenvalues ---    0.22708   0.23280   0.23465   0.23503   0.23593
     Eigenvalues ---    0.23735   0.23841   0.24593   0.24636   0.24916
     Eigenvalues ---    0.24980   0.25005   0.25129   0.25321   0.25518
     Eigenvalues ---    0.26093   0.27049   0.27680   0.28346   0.28888
     Eigenvalues ---    0.29455   0.29715   0.30039   0.30148   0.30237
     Eigenvalues ---    0.30706   0.31283   0.31637   0.32194   0.32907
     Eigenvalues ---    0.32955   0.33336   0.33829   0.33865   0.33922
     Eigenvalues ---    0.34004   0.34056   0.34110   0.34145   0.34207
     Eigenvalues ---    0.34244   0.34264   0.34266   0.34272   0.34283
     Eigenvalues ---    0.34308   0.34344   0.34454   0.34510   0.34563
     Eigenvalues ---    0.34849   0.35164   0.35175   0.35189   0.35230
     Eigenvalues ---    0.35261   0.35267   0.35272   0.35315   0.35468
     Eigenvalues ---    0.35605   0.36036   0.36170   0.37499   0.38140
     Eigenvalues ---    0.38286   0.41486   0.42287   0.42430   0.42675
     Eigenvalues ---    0.43505   0.44015   0.45547   0.45796   0.46156
     Eigenvalues ---    0.46446   0.46471   0.46503   0.46584   0.47095
     Eigenvalues ---    0.47324   0.47759   0.48688   0.49807   0.50631
     Eigenvalues ---    0.51472   0.51613   0.52068   0.52847   0.53872
     Eigenvalues ---    0.56069   0.57428   0.67574   0.70390   0.79961
     Eigenvalues ---    0.85822   0.95827   0.97574   1.323701000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-3.02247501D-05.
 DIIS coeffs:      0.84495      0.22265     -0.10734      0.00014      0.03960
 Iteration  1 RMS(Cart)=  0.02262055 RMS(Int)=  0.00011371
 Iteration  2 RMS(Cart)=  0.00017112 RMS(Int)=  0.00000100
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000100
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64684  -0.00029   0.00020  -0.00154  -0.00133   2.64551
    R2        2.67281  -0.00097  -0.00007  -0.00091  -0.00097   2.67184
    R3        3.03085  -0.00027  -0.00036  -0.00004  -0.00040   3.03046
    R4        3.30622   0.00037   0.00007   0.00120   0.00126   3.30748
    R5        2.59469  -0.00012  -0.00003  -0.00009  -0.00012   2.59457
    R6        2.59337   0.00006   0.00000   0.00018   0.00018   2.59354
    R7        2.59802   0.00009  -0.00002   0.00020   0.00018   2.59821
    R8        2.72564  -0.00001  -0.00014   0.00082   0.00068   2.72632
    R9        2.60351   0.00033  -0.00014   0.00099   0.00085   2.60436
   R10        2.58866   0.00000   0.00007   0.00019   0.00026   2.58892
   R11        1.84189  -0.00014   0.00012  -0.00049  -0.00037   1.84151
   R12        2.33132   0.00023  -0.00004   0.00024   0.00020   2.33152
   R13        2.67014  -0.00048  -0.00014  -0.00041  -0.00055   2.66960
   R14        1.88461   0.00009   0.00000  -0.00001  -0.00001   1.88460
   R15        2.56186   0.00011  -0.00019   0.00066   0.00047   2.56232
   R16        2.53081  -0.00004  -0.00003   0.00009   0.00005   2.53087
   R17        2.88830  -0.00024   0.00003   0.00027   0.00030   2.88860
   R18        2.90437  -0.00068   0.00008  -0.00014  -0.00007   2.90431
   R19        2.90241  -0.00040  -0.00008   0.00061   0.00053   2.90294
   R20        2.81910  -0.00012  -0.00004   0.00063   0.00059   2.81969
   R21        2.12661  -0.00002  -0.00002   0.00022   0.00020   2.12681
   R22        2.12168  -0.00014  -0.00002  -0.00010  -0.00012   2.12156
   R23        2.86333  -0.00028  -0.00004   0.00048   0.00044   2.86377
   R24        2.12469  -0.00021  -0.00008   0.00020   0.00012   2.12480
   R25        2.12070  -0.00015   0.00000  -0.00009  -0.00009   2.12061
   R26        2.86080  -0.00014  -0.00007   0.00020   0.00013   2.86094
   R27        2.12021  -0.00020  -0.00009   0.00014   0.00005   2.12026
   R28        2.12099  -0.00029  -0.00001  -0.00035  -0.00036   2.12063
   R29        2.56371   0.00022   0.00009   0.00100   0.00110   2.56481
   R30        2.83364  -0.00052   0.00011  -0.00098  -0.00087   2.83277
   R31        2.77937   0.00004  -0.00013   0.00098   0.00085   2.78022
   R32        2.81695  -0.00029  -0.00009  -0.00011  -0.00019   2.81675
   R33        2.12225  -0.00029  -0.00004  -0.00021  -0.00025   2.12201
   R34        2.12362   0.00020   0.00005   0.00043   0.00047   2.12409
   R35        2.88487  -0.00010  -0.00007   0.00034   0.00027   2.88514
   R36        2.84119   0.00024   0.00011  -0.00124  -0.00113   2.84007
   R37        2.14318   0.00008  -0.00007   0.00057   0.00050   2.14368
   R38        2.84874  -0.00005   0.00000  -0.00012  -0.00012   2.84862
   R39        2.12248  -0.00009  -0.00002   0.00001  -0.00001   2.12247
   R40        2.11980  -0.00009  -0.00003   0.00009   0.00005   2.11985
   R41        2.84817   0.00007   0.00005   0.00022   0.00027   2.84844
   R42        2.12213  -0.00032  -0.00007  -0.00022  -0.00030   2.12184
   R43        2.12085  -0.00022  -0.00011   0.00004  -0.00007   2.12079
   R44        2.64008  -0.00002  -0.00012  -0.00049  -0.00061   2.63946
   R45        2.64338   0.00047   0.00011   0.00024   0.00035   2.64373
   R46        2.64294  -0.00019  -0.00001  -0.00015  -0.00016   2.64279
   R47        2.64757  -0.00003   0.00001  -0.00005  -0.00003   2.64753
   R48        2.11082  -0.00007  -0.00003   0.00008   0.00005   2.11087
   R49        2.11057  -0.00007  -0.00003   0.00006   0.00004   2.11061
   R50        2.11083  -0.00007  -0.00002   0.00005   0.00003   2.11086
   R51        2.11061  -0.00004  -0.00002   0.00015   0.00014   2.11075
   R52        2.11057  -0.00006  -0.00004   0.00008   0.00005   2.11062
   R53        2.11096  -0.00005   0.00000   0.00007   0.00007   2.11103
   R54        2.66356  -0.00067  -0.00003  -0.00105  -0.00108   2.66248
   R55        2.08771  -0.00030   0.00001  -0.00062  -0.00061   2.08710
   R56        2.63433  -0.00040  -0.00012  -0.00005  -0.00017   2.63416
   R57        2.08077   0.00005   0.00002   0.00005   0.00007   2.08084
   R58        2.63635  -0.00022  -0.00007   0.00001  -0.00005   2.63630
   R59        2.08123   0.00007   0.00009  -0.00009   0.00001   2.08123
   R60        2.63241  -0.00007   0.00000  -0.00014  -0.00014   2.63227
   R61        2.07972  -0.00003   0.00001  -0.00005  -0.00004   2.07968
   R62        2.66494   0.00007  -0.00011   0.00091   0.00080   2.66574
   R63        2.62995  -0.00036   0.00005  -0.00046  -0.00041   2.62954
   R64        2.08039  -0.00001  -0.00002   0.00006   0.00004   2.08043
   R65        2.07957  -0.00009   0.00000  -0.00002  -0.00002   2.07956
   R66        2.63435  -0.00006   0.00001  -0.00018  -0.00017   2.63418
   R67        2.08034   0.00033   0.00005   0.00048   0.00052   2.08086
   R68        2.63703  -0.00008  -0.00002  -0.00013  -0.00015   2.63688
   R69        2.07900  -0.00005  -0.00002  -0.00002  -0.00004   2.07897
   R70        2.07834  -0.00005   0.00000  -0.00005  -0.00005   2.07829
   R71        2.65293  -0.00024   0.00008  -0.00039  -0.00031   2.65262
   R72        2.64562   0.00014  -0.00012   0.00063   0.00051   2.64613
   R73        2.08465  -0.00015  -0.00003  -0.00010  -0.00013   2.08452
   R74        2.63177   0.00009  -0.00005   0.00040   0.00035   2.63212
   R75        2.08330  -0.00009  -0.00003  -0.00002  -0.00005   2.08325
   R76        2.67138  -0.00028  -0.00012   0.00026   0.00014   2.67151
   R77        2.87697  -0.00011  -0.00026   0.00059   0.00034   2.87731
   R78        2.09272  -0.00006  -0.00005   0.00015   0.00010   2.09282
    A1        2.02615  -0.00022  -0.00042   0.00150   0.00108   2.02723
    A2        1.92752   0.00022   0.00020   0.00034   0.00054   1.92806
    A3        1.86943   0.00072   0.00007   0.00084   0.00090   1.87034
    A4        1.97602   0.00022  -0.00018  -0.00092  -0.00110   1.97492
    A5        1.83946   0.00017   0.00009  -0.00012  -0.00004   1.83942
    A6        1.80572  -0.00121   0.00034  -0.00197  -0.00163   1.80409
    A7        2.06875   0.00012   0.00001   0.00032   0.00033   2.06908
    A8        1.89610   0.00040   0.00057   0.00163   0.00219   1.89829
    A9        2.19445   0.00036  -0.00071   0.00017  -0.00053   2.19391
   A10        2.11061  -0.00034   0.00043  -0.00040   0.00002   2.11063
   A11        1.97034  -0.00003   0.00039   0.00001   0.00041   1.97075
   A12        2.06345   0.00017  -0.00007   0.00056   0.00049   2.06394
   A13        1.94858   0.00013   0.00036  -0.00142  -0.00105   1.94752
   A14        1.85886   0.00023   0.00001   0.00142   0.00143   1.86029
   A15        1.83631  -0.00016   0.00007  -0.00031  -0.00024   1.83607
   A16        1.95229  -0.00047  -0.00030   0.00056   0.00027   1.95256
   A17        1.92805   0.00010  -0.00008  -0.00063  -0.00071   1.92734
   A18        1.93545   0.00020  -0.00004   0.00038   0.00034   1.93579
   A19        1.96766  -0.00009  -0.00002   0.00028   0.00026   1.96792
   A20        1.91541  -0.00001   0.00010  -0.00118  -0.00109   1.91432
   A21        1.90066  -0.00002  -0.00007   0.00009   0.00002   1.90067
   A22        1.88109   0.00004  -0.00005  -0.00021  -0.00026   1.88083
   A23        1.92340   0.00004   0.00007   0.00025   0.00032   1.92372
   A24        1.87328   0.00005  -0.00002   0.00080   0.00078   1.87406
   A25        1.99934  -0.00059  -0.00022  -0.00030  -0.00052   1.99882
   A26        1.87750   0.00014  -0.00006  -0.00008  -0.00014   1.87736
   A27        1.89024   0.00021   0.00011   0.00062   0.00073   1.89097
   A28        1.90581   0.00032   0.00024   0.00043   0.00066   1.90647
   A29        1.91452   0.00003   0.00000  -0.00072  -0.00072   1.91380
   A30        1.87208  -0.00008  -0.00005   0.00009   0.00003   1.87211
   A31        1.98592  -0.00010  -0.00007   0.00009   0.00002   1.98595
   A32        1.88316   0.00000  -0.00003   0.00037   0.00035   1.88351
   A33        1.89058   0.00000   0.00000   0.00014   0.00014   1.89072
   A34        1.91412   0.00010   0.00003   0.00007   0.00010   1.91422
   A35        1.90051   0.00001   0.00008  -0.00072  -0.00063   1.89988
   A36        1.88709  -0.00001  -0.00001   0.00004   0.00003   1.88712
   A37        2.03569   0.00046   0.00032   0.00028   0.00059   2.03628
   A38        2.11474  -0.00053  -0.00019  -0.00068  -0.00087   2.11387
   A39        2.13021   0.00005  -0.00017   0.00012  -0.00005   2.13016
   A40        2.20621  -0.00027  -0.00031   0.00103   0.00072   2.20693
   A41        2.05865   0.00011   0.00017  -0.00051  -0.00034   2.05831
   A42        2.01820   0.00016   0.00013  -0.00053  -0.00041   2.01779
   A43        1.94016   0.00027   0.00022   0.00087   0.00109   1.94125
   A44        1.91960  -0.00026  -0.00017  -0.00058  -0.00075   1.91884
   A45        1.91843   0.00003   0.00003   0.00020   0.00023   1.91866
   A46        1.91837   0.00001   0.00005   0.00039   0.00044   1.91881
   A47        1.89430  -0.00012  -0.00015  -0.00107  -0.00122   1.89308
   A48        1.87156   0.00007   0.00001   0.00016   0.00018   1.87174
   A49        1.97134  -0.00081   0.00021  -0.00179  -0.00158   1.96975
   A50        1.92361   0.00055  -0.00041   0.00353   0.00312   1.92673
   A51        1.87269   0.00017   0.00009   0.00004   0.00013   1.87282
   A52        1.94401   0.00034   0.00007  -0.00062  -0.00056   1.94345
   A53        1.86903   0.00013  -0.00016  -0.00015  -0.00032   1.86872
   A54        1.87856  -0.00039   0.00022  -0.00110  -0.00088   1.87768
   A55        1.93761  -0.00007  -0.00001  -0.00001  -0.00003   1.93759
   A56        1.90702   0.00001   0.00007  -0.00014  -0.00007   1.90694
   A57        1.91964   0.00011   0.00005   0.00035   0.00040   1.92004
   A58        1.91698   0.00003   0.00000  -0.00002  -0.00002   1.91696
   A59        1.91154  -0.00003  -0.00005   0.00008   0.00002   1.91156
   A60        1.86982  -0.00005  -0.00005  -0.00026  -0.00031   1.86951
   A61        1.94580   0.00048  -0.00004   0.00067   0.00062   1.94642
   A62        2.11199  -0.00031   0.00005  -0.00063  -0.00058   2.11141
   A63        2.22434  -0.00016   0.00003  -0.00027  -0.00025   2.22409
   A64        1.95138  -0.00019  -0.00005  -0.00049  -0.00054   1.95084
   A65        1.89274   0.00024  -0.00011   0.00154   0.00143   1.89417
   A66        1.92071  -0.00020   0.00010  -0.00161  -0.00151   1.91920
   A67        1.91070  -0.00009   0.00011  -0.00063  -0.00052   1.91018
   A68        1.91345   0.00026  -0.00002   0.00109   0.00107   1.91453
   A69        1.87307  -0.00002  -0.00003   0.00012   0.00009   1.87317
   A70        2.10090   0.00131   0.00017   0.00060   0.00077   2.10167
   A71        2.09536  -0.00108  -0.00023  -0.00002  -0.00025   2.09511
   A72        2.08686  -0.00024   0.00006  -0.00059  -0.00053   2.08633
   A73        2.10905   0.00002   0.00004   0.00030   0.00034   2.10939
   A74        2.09319  -0.00004  -0.00002  -0.00034  -0.00036   2.09282
   A75        2.08085   0.00002  -0.00003   0.00004   0.00001   2.08085
   A76        1.93442   0.00006   0.00000   0.00017   0.00017   1.93459
   A77        1.92192   0.00003   0.00002   0.00003   0.00005   1.92197
   A78        1.93176   0.00004   0.00003   0.00002   0.00005   1.93182
   A79        1.89249  -0.00004  -0.00001  -0.00008  -0.00009   1.89240
   A80        1.89048  -0.00005  -0.00003  -0.00009  -0.00012   1.89036
   A81        1.89162  -0.00004  -0.00002  -0.00006  -0.00008   1.89154
   A82        1.93050   0.00014   0.00004   0.00036   0.00039   1.93090
   A83        1.92053   0.00003   0.00004   0.00012   0.00015   1.92068
   A84        1.93448   0.00009   0.00002   0.00026   0.00028   1.93475
   A85        1.89462  -0.00006   0.00002  -0.00008  -0.00006   1.89456
   A86        1.88944  -0.00015  -0.00012  -0.00045  -0.00057   1.88887
   A87        1.89324  -0.00006   0.00001  -0.00023  -0.00022   1.89302
   A88        2.10443  -0.00007  -0.00017   0.00047   0.00030   2.10473
   A89        2.07458   0.00036   0.00005   0.00127   0.00132   2.07590
   A90        2.10374  -0.00029   0.00013  -0.00180  -0.00167   2.10207
   A91        2.09491   0.00022   0.00002   0.00056   0.00058   2.09549
   A92        2.09422   0.00001  -0.00017   0.00098   0.00081   2.09503
   A93        2.09405  -0.00023   0.00015  -0.00154  -0.00139   2.09266
   A94        2.10051   0.00001  -0.00003  -0.00004  -0.00007   2.10044
   A95        2.09426  -0.00004   0.00005  -0.00027  -0.00022   2.09404
   A96        2.08842   0.00003  -0.00003   0.00031   0.00028   2.08870
   A97        2.10055   0.00000   0.00005   0.00005   0.00010   2.10065
   A98        2.08751   0.00003   0.00005   0.00000   0.00005   2.08756
   A99        2.09513  -0.00003  -0.00010  -0.00004  -0.00015   2.09498
   A100       2.09707   0.00027  -0.00022  -0.00095  -0.00118   2.09589
   A101       2.10579  -0.00050   0.00010   0.00079   0.00088   2.10667
   A102       2.08025   0.00023   0.00013   0.00020   0.00034   2.08059
   A103       2.11022  -0.00020  -0.00008  -0.00023  -0.00031   2.10992
   A104       2.08939   0.00006   0.00012  -0.00048  -0.00037   2.08902
   A105       2.08350   0.00014  -0.00004   0.00071   0.00067   2.08417
   A106       2.08796   0.00006  -0.00002  -0.00033  -0.00035   2.08761
   A107       2.10466   0.00001   0.00011  -0.00003   0.00009   2.10474
   A108       2.09057  -0.00006  -0.00009   0.00036   0.00027   2.09084
   A109       2.09683   0.00000   0.00007  -0.00009  -0.00003   2.09681
   A110       2.09356   0.00009   0.00013   0.00025   0.00038   2.09394
   A111       2.09280  -0.00009  -0.00020  -0.00016  -0.00036   2.09244
   A112       2.09690  -0.00009  -0.00004  -0.00015  -0.00018   2.09672
   A113       2.09224   0.00004  -0.00001   0.00013   0.00012   2.09236
   A114       2.09405   0.00005   0.00005   0.00002   0.00006   2.09411
   A115       2.09073   0.00005  -0.00003   0.00020   0.00017   2.09091
   A116       2.09595  -0.00003  -0.00002  -0.00001  -0.00004   2.09591
   A117       2.09650  -0.00002   0.00005  -0.00019  -0.00014   2.09637
   A118       2.04995  -0.00004   0.00043  -0.00073  -0.00031   2.04964
   A119       2.09514   0.00014  -0.00051   0.00115   0.00064   2.09578
   A120       2.13743  -0.00010   0.00006  -0.00025  -0.00019   2.13724
   A121       2.08023  -0.00005  -0.00003  -0.00008  -0.00010   2.08012
   A122       2.09786   0.00002   0.00008   0.00001   0.00009   2.09795
   A123       2.10509   0.00003  -0.00005   0.00006   0.00000   2.10509
   A124       2.06537   0.00007  -0.00003   0.00019   0.00016   2.06553
   A125       2.11063  -0.00005  -0.00001  -0.00007  -0.00009   2.11054
   A126       2.10718  -0.00003   0.00005  -0.00011  -0.00007   2.10711
   A127       2.07706  -0.00004   0.00002  -0.00005  -0.00002   2.07703
   A128       2.10701   0.00007   0.00011  -0.00026  -0.00015   2.10686
   A129       2.09889  -0.00003  -0.00013   0.00027   0.00015   2.09903
   A130       2.14282  -0.00005   0.00005  -0.00040  -0.00035   2.14247
   A131       2.03301   0.00013  -0.00001   0.00060   0.00059   2.03360
   A132       2.10732  -0.00008  -0.00004  -0.00019  -0.00023   2.10710
   A133       1.82458   0.00011   0.00009   0.00003   0.00012   1.82470
   A134       1.81954   0.00004   0.00003   0.00017   0.00020   1.81974
   A135       1.99641  -0.00021  -0.00006  -0.00022  -0.00028   1.99614
   A136       1.82330  -0.00012   0.00005  -0.00054  -0.00049   1.82281
   A137       1.99832   0.00001  -0.00013   0.00042   0.00029   1.99861
   A138       1.98179   0.00018   0.00005   0.00008   0.00013   1.98193
    D1        2.63818  -0.00009  -0.00246  -0.00512  -0.00758   2.63060
    D2       -0.64693  -0.00021  -0.00136  -0.00714  -0.00850  -0.65543
    D3        0.33244  -0.00018  -0.00190  -0.00671  -0.00861   0.32383
    D4       -2.95267  -0.00030  -0.00080  -0.00873  -0.00953  -2.96221
    D5       -1.64951   0.00021  -0.00212  -0.00503  -0.00715  -1.65665
    D6        1.34857   0.00010  -0.00102  -0.00705  -0.00807   1.34050
    D7        1.20948   0.00001   0.00072   0.01226   0.01298   1.22246
    D8       -1.89400  -0.00011   0.00143   0.00738   0.00881  -1.88519
    D9       -2.90607   0.00024   0.00031   0.01441   0.01472  -2.89135
   D10        0.27363   0.00012   0.00103   0.00953   0.01055   0.28418
   D11       -0.82739   0.00001   0.00030   0.01244   0.01274  -0.81464
   D12        2.35231  -0.00010   0.00102   0.00756   0.00858   2.36089
   D13       -0.75028   0.00004   0.00081  -0.00295  -0.00214  -0.75242
   D14        1.38544  -0.00031   0.00067  -0.00217  -0.00151   1.38394
   D15       -2.84214  -0.00005   0.00066  -0.00123  -0.00057  -2.84271
   D16       -2.87375  -0.00012  -0.00019  -0.00310  -0.00329  -2.87704
   D17        0.31369  -0.00028  -0.00100   0.00196   0.00096   0.31465
   D18       -0.73413   0.00012   0.00160  -0.00844  -0.00684  -0.74098
   D19        2.48255   0.00040   0.00220  -0.00437  -0.00217   2.48038
   D20       -0.88240  -0.00024  -0.00361   0.00269  -0.00092  -0.88332
   D21        2.27259  -0.00032  -0.00420  -0.00024  -0.00445   2.26815
   D22        2.39277  -0.00011  -0.00464   0.00460  -0.00004   2.39273
   D23       -0.73542  -0.00018  -0.00524   0.00167  -0.00357  -0.73899
   D24       -3.10226  -0.00017   0.00060  -0.00440  -0.00380  -3.10606
   D25        0.00023  -0.00004  -0.00015   0.00064   0.00049   0.00072
   D26       -0.00200   0.00004   0.00062  -0.00127  -0.00065  -0.00265
   D27        3.13080   0.00012   0.00045   0.00121   0.00166   3.13247
   D28        0.75484   0.00008  -0.00034   0.00136   0.00102   0.75586
   D29       -1.34207   0.00010  -0.00033   0.00227   0.00193  -1.34014
   D30        2.89521   0.00006  -0.00032   0.00193   0.00161   2.89682
   D31       -1.32634   0.00002  -0.00040   0.00013  -0.00027  -1.32661
   D32        2.85993   0.00003  -0.00039   0.00104   0.00065   2.86058
   D33        0.81403  -0.00001  -0.00038   0.00070   0.00033   0.81435
   D34        2.79181   0.00002  -0.00008  -0.00030  -0.00038   2.79143
   D35        0.69489   0.00004  -0.00007   0.00061   0.00054   0.69543
   D36       -1.35101  -0.00001  -0.00006   0.00027   0.00021  -1.35080
   D37        2.92386   0.00016   0.00010   0.00737   0.00747   2.93133
   D38        0.80171   0.00003  -0.00001   0.00708   0.00706   0.80877
   D39       -1.21648  -0.00005   0.00002   0.00670   0.00673  -1.20975
   D40       -1.22595   0.00019   0.00038   0.00690   0.00728  -1.21867
   D41        2.93509   0.00006   0.00026   0.00661   0.00687   2.94195
   D42        0.91690  -0.00002   0.00030   0.00623   0.00653   0.92343
   D43        0.93494   0.00012   0.00003   0.00677   0.00680   0.94174
   D44       -1.18721  -0.00001  -0.00008   0.00648   0.00639  -1.18082
   D45        3.07779  -0.00009  -0.00004   0.00610   0.00606   3.08384
   D46        0.79721  -0.00010   0.00081  -0.00525  -0.00444   0.79277
   D47        2.92532  -0.00004   0.00078  -0.00483  -0.00404   2.92127
   D48       -1.31889  -0.00005   0.00075  -0.00450  -0.00375  -1.32264
   D49       -1.30822  -0.00021   0.00038  -0.00303  -0.00266  -1.31088
   D50        0.81989  -0.00015   0.00035  -0.00261  -0.00226   0.81763
   D51        2.85887  -0.00016   0.00032  -0.00229  -0.00197   2.85690
   D52        2.80027   0.00018   0.00084  -0.00358  -0.00274   2.79754
   D53       -1.35480   0.00024   0.00082  -0.00316  -0.00234  -1.35714
   D54        0.68418   0.00023   0.00078  -0.00283  -0.00204   0.68213
   D55        2.85463   0.00020   0.00076   0.00512   0.00589   2.86051
   D56       -0.36277  -0.00012   0.00016   0.00097   0.00113  -0.36165
   D57       -1.31201   0.00015   0.00084   0.00367   0.00450  -1.30751
   D58        1.75378  -0.00016   0.00023  -0.00048  -0.00026   1.75352
   D59        0.72705   0.00026   0.00082   0.00463   0.00545   0.73251
   D60       -2.49035  -0.00006   0.00021   0.00048   0.00069  -2.48965
   D61       -2.97645  -0.00009  -0.00027   0.00910   0.00883  -2.96762
   D62        1.17800  -0.00010  -0.00037   0.00842   0.00805   1.18605
   D63       -0.87877  -0.00005  -0.00031   0.00846   0.00815  -0.87061
   D64       -0.86987  -0.00007  -0.00032   0.00911   0.00879  -0.86108
   D65       -2.99860  -0.00008  -0.00042   0.00843   0.00801  -2.99059
   D66        1.22781  -0.00003  -0.00036   0.00847   0.00811   1.23593
   D67        1.17706   0.00003  -0.00025   0.00905   0.00879   1.18586
   D68       -0.95167   0.00002  -0.00035   0.00837   0.00802  -0.94366
   D69       -3.00844   0.00007  -0.00029   0.00840   0.00812  -3.00032
   D70       -3.13007   0.00001   0.00092  -0.00395  -0.00302  -3.13309
   D71       -1.01320   0.00001   0.00096  -0.00407  -0.00312  -1.01632
   D72        1.03466   0.00002   0.00097  -0.00427  -0.00330   1.03136
   D73        1.04223   0.00000   0.00098  -0.00454  -0.00356   1.03867
   D74       -3.12409   0.00001   0.00102  -0.00467  -0.00365  -3.12774
   D75       -1.07622   0.00001   0.00103  -0.00487  -0.00384  -1.08006
   D76       -1.01952  -0.00005   0.00093  -0.00422  -0.00328  -1.02280
   D77        1.09735  -0.00004   0.00097  -0.00434  -0.00338   1.09397
   D78       -3.13797  -0.00004   0.00098  -0.00454  -0.00356  -3.14153
   D79       -0.14393  -0.00024  -0.00039  -0.00563  -0.00602  -0.14995
   D80        2.97910  -0.00030  -0.00080  -0.00679  -0.00759   2.97151
   D81        3.07686   0.00005   0.00023  -0.00134  -0.00111   3.07575
   D82       -0.08330  -0.00002  -0.00018  -0.00250  -0.00268  -0.08598
   D83        0.99189  -0.00028  -0.00199  -0.00358  -0.00557   0.98632
   D84       -1.19499  -0.00054  -0.00191  -0.00416  -0.00607  -1.20107
   D85        3.04753  -0.00048  -0.00201  -0.00477  -0.00678   3.04075
   D86       -2.13151  -0.00022  -0.00159  -0.00244  -0.00403  -2.13554
   D87        1.96479  -0.00048  -0.00151  -0.00302  -0.00453   1.96025
   D88       -0.07588  -0.00042  -0.00161  -0.00363  -0.00524  -0.08112
   D89        0.13246   0.00020   0.00063   0.00101   0.00164   0.13410
   D90       -2.95538   0.00000  -0.00032   0.00692   0.00660  -2.94878
   D91       -3.02570   0.00014   0.00026  -0.00001   0.00025  -3.02546
   D92        0.16964  -0.00006  -0.00069   0.00590   0.00521   0.17485
   D93       -1.93018   0.00008  -0.00464   0.00369  -0.00095  -1.93113
   D94        1.22710   0.00008  -0.00452   0.00407  -0.00045   1.22665
   D95        0.19927  -0.00007  -0.00467   0.00380  -0.00087   0.19840
   D96       -2.92663  -0.00007  -0.00455   0.00418  -0.00037  -2.92700
   D97        2.24109  -0.00004  -0.00471   0.00359  -0.00112   2.23997
   D98       -0.88481  -0.00005  -0.00459   0.00398  -0.00062  -0.88543
   D99        1.33186  -0.00017  -0.00089  -0.01069  -0.01159   1.32028
   D100      -2.84303  -0.00024  -0.00086  -0.01076  -0.01162  -2.85465
   D101      -0.79898  -0.00023  -0.00091  -0.01062  -0.01153  -0.81051
   D102      -2.77551   0.00020  -0.00123  -0.00787  -0.00909  -2.78460
   D103      -0.66722   0.00014  -0.00119  -0.00793  -0.00912  -0.67635
   D104       1.37683   0.00014  -0.00124  -0.00779  -0.00903   1.36779
   D105      -0.72592   0.00000  -0.00102  -0.00962  -0.01064  -0.73656
   D106       1.38237  -0.00007  -0.00098  -0.00969  -0.01068   1.37170
   D107      -2.85676  -0.00006  -0.00103  -0.00955  -0.01059  -2.86735
   D108       1.33506  -0.00028  -0.00215   0.00017  -0.00198   1.33308
   D109      -1.79466  -0.00034  -0.00155   0.00054  -0.00101  -1.79567
   D110      -0.86729   0.00011  -0.00216   0.00031  -0.00185  -0.86915
   D111       2.28617   0.00005  -0.00157   0.00068  -0.00088   2.28529
   D112      -2.91111   0.00000  -0.00213   0.00150  -0.00064  -2.91175
   D113       0.24235  -0.00006  -0.00154   0.00188   0.00034   0.24269
   D114      -1.04218  -0.00003   0.00013  -0.00104  -0.00092  -1.04310
   D115      -3.13619  -0.00003   0.00012  -0.00107  -0.00094  -3.13714
   D116       1.05577  -0.00003   0.00011  -0.00103  -0.00092   1.05485
   D117       3.13000  -0.00001   0.00005  -0.00084  -0.00079   3.12921
   D118       1.03599  -0.00002   0.00005  -0.00087  -0.00082   1.03517
   D119      -1.05523  -0.00002   0.00004  -0.00083  -0.00079  -1.05603
   D120       1.08102   0.00004   0.00014  -0.00056  -0.00042   1.08060
   D121      -1.01299   0.00004   0.00013  -0.00058  -0.00045  -1.01344
   D122      -3.10421   0.00004   0.00012  -0.00054  -0.00042  -3.10464
   D123      -0.99131   0.00011   0.00034  -0.00273  -0.00239  -0.99369
   D124      -3.08457   0.00008   0.00027  -0.00294  -0.00266  -3.08723
   D125       1.10454   0.00007   0.00023  -0.00289  -0.00266   1.10188
   D126      -3.08912  -0.00001   0.00044  -0.00393  -0.00349  -3.09261
   D127       1.10080  -0.00004   0.00037  -0.00413  -0.00377   1.09704
   D128      -0.99328  -0.00005   0.00032  -0.00409  -0.00377  -0.99704
   D129       1.14370  -0.00009   0.00042  -0.00435  -0.00392   1.13977
   D130      -0.94956  -0.00012   0.00035  -0.00455  -0.00420  -0.95376
   D131      -3.04364  -0.00013   0.00031  -0.00451  -0.00420  -3.04784
   D132      -3.07063  -0.00014   0.00146  -0.00183  -0.00038  -3.07100
   D133       0.03956  -0.00007   0.00179  -0.00424  -0.00246   0.03711
   D134       0.05915  -0.00008   0.00086  -0.00220  -0.00134   0.05781
   D135      -3.11384  -0.00001   0.00119  -0.00461  -0.00342  -3.11727
   D136       3.11166   0.00020  -0.00089   0.00179   0.00090   3.11256
   D137      -0.02671   0.00010  -0.00032   0.00086   0.00053  -0.02618
   D138      -0.01816   0.00012  -0.00030   0.00216   0.00186  -0.01630
   D139       3.12666   0.00002   0.00026   0.00123   0.00149   3.12815
   D140      -3.12691  -0.00001   0.00010   0.00045   0.00055  -3.12636
   D141       0.01490   0.00002   0.00029   0.00037   0.00066   0.01556
   D142      -0.00090   0.00000  -0.00001   0.00006   0.00005  -0.00085
   D143       3.14092   0.00003   0.00017  -0.00002   0.00015   3.14107
   D144       3.12794   0.00001   0.00001  -0.00052  -0.00051   3.12743
   D145      -0.01428  -0.00001   0.00001  -0.00091  -0.00090  -0.01518
   D146       0.00178   0.00000   0.00013  -0.00015  -0.00002   0.00176
   D147      -3.14044  -0.00002   0.00013  -0.00053  -0.00041  -3.14085
   D148       3.09308  -0.00010  -0.00147  -0.00177  -0.00324   3.08983
   D149      -0.06172  -0.00004  -0.00089   0.00112   0.00023  -0.06148
   D150      -0.01659  -0.00019  -0.00181   0.00062  -0.00119  -0.01777
   D151       3.11181  -0.00012  -0.00122   0.00352   0.00229   3.11410
   D152      -0.02002  -0.00006  -0.00024  -0.00105  -0.00129  -0.02131
   D153       3.13410  -0.00012  -0.00027  -0.00027  -0.00054   3.13356
   D154       3.11835   0.00004  -0.00080  -0.00011  -0.00091   3.11743
   D155      -0.01071  -0.00002  -0.00084   0.00067  -0.00017  -0.01088
   D156      -0.00013   0.00000  -0.00012   0.00003  -0.00009  -0.00022
   D157      -3.14159  -0.00001  -0.00007  -0.00026  -0.00033   3.14126
   D158       3.14124  -0.00003  -0.00030   0.00011  -0.00019   3.14105
   D159      -0.00021  -0.00004  -0.00026  -0.00018  -0.00044  -0.00065
   D160      -0.00163   0.00000  -0.00011   0.00014   0.00003  -0.00160
   D161       3.14056  -0.00001  -0.00021   0.00000  -0.00021   3.14035
   D162       3.14059   0.00002  -0.00011   0.00053   0.00042   3.14101
   D163      -0.00040   0.00000  -0.00021   0.00039   0.00018  -0.00022
   D164      -3.13147   0.00017   0.00094   0.00287   0.00381  -3.12766
   D165       0.01178   0.00015   0.00094   0.00253   0.00348   0.01525
   D166       0.02339   0.00009   0.00035  -0.00003   0.00033   0.02372
   D167      -3.11655   0.00007   0.00036  -0.00036  -0.00001  -3.11655
   D168       0.01713  -0.00004   0.00021  -0.00002   0.00018   0.01732
   D169      -3.12611  -0.00002   0.00020   0.00031   0.00052  -3.12559
   D170      -3.13695   0.00002   0.00025  -0.00081  -0.00057  -3.13752
   D171       0.00299   0.00004   0.00024  -0.00047  -0.00023   0.00276
   D172       0.00030   0.00001   0.00013  -0.00004   0.00010   0.00039
   D173       3.14127   0.00001   0.00020  -0.00008   0.00012   3.14139
   D174      -3.14144   0.00001   0.00009   0.00026   0.00034  -3.14109
   D175      -0.00046   0.00002   0.00016   0.00021   0.00037  -0.00009
   D176       0.00058  -0.00001  -0.00002  -0.00005  -0.00007   0.00051
   D177      -3.14039  -0.00001  -0.00009  -0.00001  -0.00009  -3.14048
   D178       3.14157   0.00001   0.00008   0.00009   0.00017  -3.14144
   D179       0.00060   0.00001   0.00001   0.00014   0.00015   0.00075
   D180       3.10000   0.00011  -0.00097   0.00381   0.00284   3.10284
   D181      -0.04506   0.00005  -0.00063   0.00112   0.00048  -0.04457
   D182      -0.00151  -0.00002  -0.00023  -0.00131  -0.00154  -0.00305
   D183       3.13662  -0.00007   0.00011  -0.00401  -0.00390   3.13272
   D184       0.00445   0.00008   0.00014   0.00254   0.00268   0.00713
   D185      -3.13357  -0.00009   0.00006  -0.00239  -0.00233  -3.13590
   D186      -3.13367   0.00014  -0.00020   0.00525   0.00505  -3.12862
   D187       0.01150  -0.00003  -0.00028   0.00032   0.00003   0.01154
   D188      -0.00608  -0.00008   0.00030  -0.00313  -0.00283  -0.00891
   D189       3.11238  -0.00008   0.00059  -0.00471  -0.00412   3.10826
   D190       3.13194   0.00008   0.00038   0.00180   0.00218   3.13412
   D191      -0.03279   0.00009   0.00067   0.00021   0.00088  -0.03190
   D192       0.00503   0.00002  -0.00071   0.00258   0.00187   0.00691
   D193      -3.12741  -0.00006  -0.00053  -0.00001  -0.00054  -3.12795
   D194      -3.11354   0.00002  -0.00100   0.00416   0.00316  -3.11038
   D195       0.03721  -0.00006  -0.00083   0.00157   0.00075   0.03796
   D196       0.57153   0.00014  -0.00512   0.03486   0.02974   0.60127
   D197       2.67690   0.00013  -0.00515   0.03506   0.02992   2.70682
   D198      -1.51414   0.00011  -0.00515   0.03473   0.02959  -1.48455
   D199      -2.59348   0.00015  -0.00482   0.03325   0.02843  -2.56505
   D200      -0.48811   0.00013  -0.00485   0.03346   0.02861  -0.45951
   D201       1.60403   0.00011  -0.00485   0.03313   0.02828   1.63231
         Item               Value     Threshold  Converged?
 Maximum Force            0.001314     0.000450     NO 
 RMS     Force            0.000213     0.000300     YES
 Maximum Displacement     0.164992     0.001800     NO 
 RMS     Displacement     0.022613     0.001200     NO 
 Predicted change in Energy=-4.192054D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.553410   -2.810210   -1.334302
      2          9           0       -6.403250    1.866783   -1.144087
      3          9           0       -7.278830    0.307178    0.087302
      4          9           0       -5.884203    1.725950    0.957445
      5          8           0        4.222968    1.472049    0.412374
      6          8           0        2.372510   -1.636891   -1.692951
      7          8           0        4.941478    0.109759    1.927976
      8          8           0       -2.057455   -3.749838   -2.241431
      9          8           0       -0.473789   -2.019818   -1.791183
     10          7           0       -1.274572   -3.497070    0.087725
     11          7           0       -3.893578   -2.131699   -0.260963
     12          6           0        3.195480    1.835735   -0.532823
     13          6           0        2.953756    0.725664   -1.555499
     14          6           0        1.932999    2.142821    0.288078
     15          6           0        3.718284    3.101450   -1.228851
     16          6           0        2.912649   -0.631028   -0.935731
     17          6           0        3.466513   -0.885987    0.276838
     18          6           0        0.823946    2.818731   -0.492763
     19          6           0        3.414687   -2.184327    1.024324
     20          6           0        5.168778    3.010259   -1.652845
     21          6           0        4.217408    0.195905    0.932724
     22          6           0        3.972612   -3.355128    0.218775
     23          6           0        2.014755   -2.461946    1.495304
     24          6           0       -0.259474    3.296730    0.412493
     25          6           0        5.619204    4.286481   -2.316697
     26          6           0        5.478697   -3.328618    0.163586
     27          6           0        1.044346   -2.916523    0.599449
     28          6           0        1.671769   -2.250926    2.835095
     29          6           0       -1.519289    2.689573    0.406469
     30          6           0       -0.026398    4.380141    1.269662
     31          6           0       -0.289001   -3.097009    1.017399
     32          6           0        0.364875   -2.475141    3.264997
     33          6           0       -0.620464   -2.885090    2.372077
     34          6           0       -2.531134    3.157309    1.245282
     35          6           0       -1.037441    4.845261    2.107355
     36          6           0       -2.292190    4.234882    2.096652
     37          6           0       -2.844476   -1.679364   -0.991240
     38          6           0       -2.789219   -0.372714   -1.501145
     39          6           0       -3.854394    0.502092   -1.254407
     40          6           0       -4.929574    0.038689   -0.499891
     41          6           0       -4.909950   -1.292358   -0.023987
     42          6           0       -6.096169    0.957164   -0.162565
     43          1           0        3.779169    0.728788   -2.320576
     44          1           0        1.993073    0.933776   -2.097893
     45          1           0        2.238027    2.803302    1.145395
     46          1           0        1.554314    1.181725    0.726458
     47          1           0        3.073494    3.292871   -2.126887
     48          1           0        3.600276    3.966341   -0.523623
     49          1           0        0.402182    2.107587   -1.252588
     50          1           0        1.234013    3.701775   -1.054457
     51          1           0        4.069370   -2.070722    1.943734
     52          1           0        5.806058    2.804214   -0.751228
     53          1           0        5.308787    2.150409   -2.359558
     54          1           0        3.632917   -4.312029    0.698036
     55          1           0        3.555595   -3.336708   -0.822979
     56          1           0        5.004072    4.501063   -3.224063
     57          1           0        6.688660    4.201307   -2.627251
     58          1           0        5.523843    5.150856   -1.615630
     59          1           0        1.572271   -1.300669   -2.135889
     60          1           0        5.839919   -2.362031   -0.264000
     61          1           0        5.853054   -4.162847   -0.477789
     62          1           0        5.916147   -3.443971    1.184989
     63          1           0        1.331521   -3.102009   -0.450754
     64          1           0        2.433381   -1.904818    3.551088
     65          1           0       -1.716285    1.837349   -0.262752
     66          1           0        0.962437    4.863111    1.279045
     67          1           0        0.103450   -2.314445    4.322281
     68          1           0       -1.649839   -3.042274    2.727996
     69          1           0       -3.520911    2.674855    1.235309
     70          1           0       -0.845509    5.695833    2.778179
     71          1           0       -3.090531    4.603047    2.757428
     72          1           0       -1.887771   -4.195954    0.448466
     73          1           0       -1.913332   -0.041001   -2.083872
     74          1           0       -3.843385    1.532690   -1.645621
     75          1           0       -5.755504   -1.694326    0.567580
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980352      0.0548920      0.0421943
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2853.7620721510 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440709245302     A.U. after   13 cycles
             Convg  =    0.7502D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000283091   -0.000043666   -0.000182945
      2        9           0.000022828    0.000166023   -0.000015597
      3        9          -0.000072077    0.000008857    0.000110696
      4        9          -0.000015860   -0.000053803   -0.000100650
      5        8           0.000535925   -0.000279785   -0.000073822
      6        8           0.000219224    0.000124343    0.000500345
      7        8           0.000290547   -0.000086009   -0.000065369
      8        8          -0.000203246    0.000236356   -0.000245679
      9        8           0.000474766    0.000151446   -0.000099452
     10        7          -0.000327237   -0.000250324    0.000390636
     11        7           0.000090849   -0.000244547   -0.000353710
     12        6          -0.000354212   -0.000008267    0.000302316
     13        6           0.000287380   -0.000088060    0.000050267
     14        6          -0.000178852    0.000148261   -0.000149226
     15        6           0.000208883   -0.000020897    0.000014774
     16        6          -0.000130259   -0.000355012    0.000010287
     17        6          -0.000010495   -0.000074562   -0.000148686
     18        6           0.000000016    0.000254992    0.000039587
     19        6          -0.000390237   -0.000041679    0.000181488
     20        6           0.000240365    0.000011969    0.000108844
     21        6          -0.000393825   -0.000018749   -0.000325204
     22        6           0.000161746    0.000239801   -0.000198125
     23        6           0.000123257   -0.000266937   -0.000497438
     24        6           0.000106020    0.000197153   -0.000199230
     25        6           0.000030989    0.000016647   -0.000007863
     26        6           0.000104813   -0.000064923   -0.000011370
     27        6           0.000124906   -0.000328244    0.000037272
     28        6           0.000062488   -0.000008045    0.000245432
     29        6          -0.000085977   -0.000224329    0.000089882
     30        6          -0.000033844    0.000047280    0.000022098
     31        6          -0.000095322    0.000267693   -0.000033922
     32        6          -0.000097146   -0.000145173    0.000024368
     33        6           0.000135560   -0.000007793   -0.000359904
     34        6          -0.000197677    0.000231212   -0.000158824
     35        6          -0.000086296   -0.000092723    0.000054630
     36        6           0.000036408   -0.000025860    0.000020202
     37        6           0.000030371   -0.000345191    0.000454212
     38        6           0.000058297    0.000040904   -0.000006510
     39        6           0.000040629   -0.000008020    0.000246102
     40        6           0.000081300   -0.000031530    0.000062269
     41        6          -0.000161284    0.000069139   -0.000164821
     42        6          -0.000011116    0.000160309   -0.000076749
     43        1           0.000086015    0.000038038    0.000063918
     44        1          -0.000068988    0.000068756    0.000148283
     45        1           0.000119206    0.000183751   -0.000187978
     46        1          -0.000080908   -0.000055111   -0.000098890
     47        1          -0.000040202    0.000078931    0.000233680
     48        1           0.000125583    0.000139846   -0.000043356
     49        1          -0.000149698    0.000053737    0.000205856
     50        1          -0.000047266   -0.000025299   -0.000051453
     51        1          -0.000033160    0.000241131   -0.000079789
     52        1           0.000041804    0.000006818   -0.000081338
     53        1          -0.000106048   -0.000031280    0.000091469
     54        1          -0.000236226   -0.000073935   -0.000127075
     55        1          -0.000043069   -0.000015612    0.000237420
     56        1          -0.000064414    0.000013786    0.000063896
     57        1           0.000049108   -0.000070518    0.000011242
     58        1           0.000011108    0.000039120   -0.000071432
     59        1          -0.000160345   -0.000116103   -0.000040604
     60        1           0.000019275    0.000086790    0.000064812
     61        1          -0.000022006   -0.000050985    0.000059984
     62        1          -0.000047869   -0.000057787   -0.000070455
     63        1           0.000032399    0.000053230    0.000031062
     64        1          -0.000066220   -0.000037531   -0.000000312
     65        1           0.000043403    0.000085692    0.000010252
     66        1           0.000006195   -0.000009985    0.000014059
     67        1           0.000047546    0.000108348    0.000003997
     68        1          -0.000055957    0.000147451   -0.000005782
     69        1           0.000140588   -0.000053444    0.000016693
     70        1           0.000016116    0.000030396   -0.000013647
     71        1           0.000005606    0.000023168    0.000005181
     72        1           0.000140563   -0.000084665    0.000005442
     73        1           0.000100856   -0.000025431    0.000027232
     74        1           0.000030183    0.000079010    0.000078505
     75        1          -0.000132692   -0.000028564    0.000008517
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000535925 RMS     0.000157582

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000912022 RMS     0.000159653
 Search for a local minimum.
 Step number  33 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33
 DE= -4.32D-05 DEPred=-4.19D-05 R= 1.03D+00
 SS=  1.41D+00  RLast= 9.74D-02 DXNew= 1.1759D+00 2.9216D-01
 Trust test= 1.03D+00 RLast= 9.74D-02 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00136   0.00219   0.00242   0.00323   0.00344
     Eigenvalues ---    0.00415   0.00442   0.00473   0.00492   0.00516
     Eigenvalues ---    0.00614   0.00711   0.01046   0.01223   0.01232
     Eigenvalues ---    0.01417   0.01474   0.01540   0.01575   0.01670
     Eigenvalues ---    0.01716   0.01782   0.01791   0.01968   0.02020
     Eigenvalues ---    0.02142   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02158   0.02163   0.02173
     Eigenvalues ---    0.02187   0.02203   0.02209   0.02224   0.02268
     Eigenvalues ---    0.02288   0.02319   0.02414   0.02732   0.03151
     Eigenvalues ---    0.03553   0.03668   0.03760   0.03796   0.03964
     Eigenvalues ---    0.04209   0.04513   0.04781   0.04878   0.04898
     Eigenvalues ---    0.04962   0.05015   0.05279   0.05476   0.05518
     Eigenvalues ---    0.05614   0.05639   0.05657   0.05697   0.05711
     Eigenvalues ---    0.05727   0.06494   0.07373   0.08101   0.08132
     Eigenvalues ---    0.08362   0.08515   0.08629   0.09099   0.09464
     Eigenvalues ---    0.09592   0.10101   0.10325   0.10565   0.10615
     Eigenvalues ---    0.12029   0.12197   0.12293   0.12365   0.12483
     Eigenvalues ---    0.13088   0.13496   0.15533   0.15882   0.15940
     Eigenvalues ---    0.15969   0.15985   0.15989   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16005   0.16010   0.16012   0.16031   0.16062
     Eigenvalues ---    0.16221   0.16343   0.17367   0.18312   0.18738
     Eigenvalues ---    0.20689   0.21177   0.21391   0.21898   0.21993
     Eigenvalues ---    0.22013   0.22101   0.22147   0.22201   0.22397
     Eigenvalues ---    0.22757   0.23243   0.23454   0.23520   0.23569
     Eigenvalues ---    0.23745   0.23840   0.24573   0.24635   0.24853
     Eigenvalues ---    0.24941   0.24981   0.25070   0.25312   0.25603
     Eigenvalues ---    0.25998   0.27039   0.27934   0.28298   0.28879
     Eigenvalues ---    0.29649   0.29711   0.30139   0.30160   0.30261
     Eigenvalues ---    0.30690   0.31294   0.31638   0.32260   0.32879
     Eigenvalues ---    0.32978   0.33300   0.33863   0.33913   0.33949
     Eigenvalues ---    0.34012   0.34058   0.34113   0.34146   0.34195
     Eigenvalues ---    0.34234   0.34264   0.34267   0.34272   0.34283
     Eigenvalues ---    0.34316   0.34347   0.34406   0.34542   0.34656
     Eigenvalues ---    0.34922   0.35169   0.35187   0.35208   0.35223
     Eigenvalues ---    0.35260   0.35269   0.35276   0.35317   0.35511
     Eigenvalues ---    0.35607   0.35971   0.36153   0.37518   0.38151
     Eigenvalues ---    0.39638   0.41490   0.42271   0.42443   0.42776
     Eigenvalues ---    0.43699   0.44257   0.45581   0.45748   0.46191
     Eigenvalues ---    0.46455   0.46480   0.46513   0.46551   0.46994
     Eigenvalues ---    0.47143   0.47623   0.48525   0.49875   0.50804
     Eigenvalues ---    0.51472   0.51577   0.52131   0.52879   0.53864
     Eigenvalues ---    0.56037   0.56764   0.69118   0.74467   0.81595
     Eigenvalues ---    0.87340   0.95607   0.98287   1.374221000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-1.44423835D-05.
 DIIS coeffs:      1.08324     -0.01559     -0.10303     -0.00291      0.03829
 Iteration  1 RMS(Cart)=  0.01030893 RMS(Int)=  0.00004063
 Iteration  2 RMS(Cart)=  0.00006031 RMS(Int)=  0.00000067
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000067
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64551   0.00011  -0.00024   0.00008  -0.00016   2.64535
    R2        2.67184  -0.00041  -0.00012   0.00011  -0.00001   2.67183
    R3        3.03046   0.00018   0.00011   0.00064   0.00076   3.03121
    R4        3.30748   0.00026   0.00029   0.00020   0.00049   3.30797
    R5        2.59457  -0.00009  -0.00001  -0.00008  -0.00009   2.59447
    R6        2.59354  -0.00005   0.00003  -0.00001   0.00001   2.59356
    R7        2.59821  -0.00005   0.00002  -0.00002   0.00000   2.59821
    R8        2.72632  -0.00050   0.00015  -0.00064  -0.00049   2.72583
    R9        2.60436  -0.00038   0.00022  -0.00041  -0.00018   2.60417
   R10        2.58892  -0.00018  -0.00024   0.00050   0.00026   2.58918
   R11        1.84151   0.00002  -0.00008   0.00003  -0.00005   1.84146
   R12        2.33152  -0.00022   0.00005  -0.00025  -0.00020   2.33131
   R13        2.66960  -0.00017   0.00007  -0.00015  -0.00008   2.66952
   R14        1.88460   0.00011  -0.00005   0.00024   0.00019   1.88479
   R15        2.56232  -0.00018   0.00011   0.00012   0.00024   2.56256
   R16        2.53087  -0.00023   0.00004  -0.00028  -0.00024   2.53063
   R17        2.88860  -0.00022   0.00002  -0.00007  -0.00005   2.88855
   R18        2.90431  -0.00091  -0.00015  -0.00046  -0.00061   2.90370
   R19        2.90294  -0.00061   0.00010  -0.00012  -0.00002   2.90291
   R20        2.81969  -0.00061   0.00002  -0.00065  -0.00064   2.81905
   R21        2.12681  -0.00008   0.00003   0.00001   0.00004   2.12685
   R22        2.12156  -0.00016  -0.00004  -0.00029  -0.00033   2.12123
   R23        2.86377  -0.00049   0.00002   0.00000   0.00002   2.86380
   R24        2.12480  -0.00028   0.00002  -0.00038  -0.00036   2.12444
   R25        2.12061  -0.00013  -0.00002  -0.00020  -0.00021   2.12040
   R26        2.86094  -0.00019   0.00007  -0.00017  -0.00010   2.86083
   R27        2.12026  -0.00024   0.00002  -0.00032  -0.00030   2.11996
   R28        2.12063  -0.00017  -0.00007  -0.00030  -0.00037   2.12026
   R29        2.56481  -0.00069   0.00020  -0.00003   0.00017   2.56498
   R30        2.83277  -0.00051  -0.00016   0.00018   0.00001   2.83278
   R31        2.78022  -0.00034   0.00009   0.00022   0.00031   2.78053
   R32        2.81675  -0.00025   0.00002  -0.00044  -0.00042   2.81633
   R33        2.12201  -0.00021  -0.00003  -0.00039  -0.00042   2.12158
   R34        2.12409   0.00007   0.00006   0.00033   0.00040   2.12449
   R35        2.88514   0.00007   0.00010   0.00093   0.00103   2.88617
   R36        2.84007   0.00009  -0.00020   0.00056   0.00036   2.84043
   R37        2.14368  -0.00001   0.00004   0.00009   0.00013   2.14381
   R38        2.84862  -0.00002  -0.00001  -0.00003  -0.00004   2.84857
   R39        2.12247  -0.00008   0.00000  -0.00007  -0.00007   2.12240
   R40        2.11985  -0.00011   0.00001  -0.00011  -0.00010   2.11975
   R41        2.84844  -0.00009   0.00000   0.00003   0.00003   2.84847
   R42        2.12184  -0.00027  -0.00006  -0.00050  -0.00056   2.12128
   R43        2.12079  -0.00023   0.00001  -0.00036  -0.00035   2.12043
   R44        2.63946   0.00001  -0.00004   0.00005   0.00001   2.63947
   R45        2.64373   0.00018   0.00005   0.00022   0.00027   2.64400
   R46        2.64279  -0.00011   0.00001  -0.00020  -0.00019   2.64260
   R47        2.64753   0.00006   0.00000   0.00017   0.00016   2.64770
   R48        2.11087  -0.00008   0.00001  -0.00008  -0.00006   2.11081
   R49        2.11061  -0.00008   0.00001  -0.00008  -0.00007   2.11054
   R50        2.11086  -0.00007   0.00001  -0.00006  -0.00006   2.11081
   R51        2.11075  -0.00009   0.00002  -0.00006  -0.00003   2.11072
   R52        2.11062  -0.00008   0.00001  -0.00006  -0.00005   2.11056
   R53        2.11103  -0.00006   0.00001  -0.00001   0.00000   2.11103
   R54        2.66248  -0.00031  -0.00011  -0.00038  -0.00048   2.66200
   R55        2.08710  -0.00001  -0.00014  -0.00017  -0.00030   2.08680
   R56        2.63416   0.00000   0.00004   0.00008   0.00012   2.63427
   R57        2.08084   0.00005   0.00001   0.00003   0.00004   2.08087
   R58        2.63630  -0.00019   0.00000  -0.00023  -0.00023   2.63607
   R59        2.08123   0.00007  -0.00002   0.00014   0.00012   2.08135
   R60        2.63227   0.00003  -0.00001   0.00000  -0.00002   2.63225
   R61        2.07968  -0.00001  -0.00001  -0.00002  -0.00002   2.07966
   R62        2.66574  -0.00028   0.00006   0.00022   0.00029   2.66603
   R63        2.62954   0.00012  -0.00002   0.00001  -0.00002   2.62953
   R64        2.08043  -0.00003   0.00001  -0.00004  -0.00003   2.08040
   R65        2.07956  -0.00011  -0.00002  -0.00012  -0.00015   2.07941
   R66        2.63418   0.00005  -0.00002   0.00001  -0.00001   2.63417
   R67        2.08086   0.00015   0.00008   0.00028   0.00036   2.08122
   R68        2.63688   0.00004  -0.00003   0.00010   0.00007   2.63695
   R69        2.07897  -0.00004   0.00000  -0.00007  -0.00007   2.07889
   R70        2.07829  -0.00001  -0.00001  -0.00002  -0.00003   2.07825
   R71        2.65262  -0.00020  -0.00005  -0.00029  -0.00034   2.65228
   R72        2.64613  -0.00016   0.00010   0.00010   0.00020   2.64633
   R73        2.08452  -0.00010  -0.00003  -0.00011  -0.00014   2.08437
   R74        2.63212  -0.00028   0.00007  -0.00014  -0.00007   2.63205
   R75        2.08325  -0.00011   0.00000  -0.00021  -0.00021   2.08304
   R76        2.67151  -0.00030   0.00004  -0.00011  -0.00007   2.67145
   R77        2.87731  -0.00030   0.00015  -0.00015   0.00000   2.87730
   R78        2.09282  -0.00010   0.00002  -0.00006  -0.00004   2.09278
    A1        2.02723  -0.00035   0.00006  -0.00117  -0.00111   2.02612
    A2        1.92806   0.00014   0.00009   0.00074   0.00083   1.92890
    A3        1.87034   0.00037   0.00010   0.00240   0.00250   1.87283
    A4        1.97492   0.00017   0.00000  -0.00016  -0.00016   1.97476
    A5        1.83942   0.00016  -0.00006   0.00056   0.00050   1.83993
    A6        1.80409  -0.00049  -0.00022  -0.00235  -0.00258   1.80152
    A7        2.06908  -0.00009  -0.00005   0.00007   0.00003   2.06911
    A8        1.89829  -0.00030   0.00003  -0.00041  -0.00037   1.89792
    A9        2.19391   0.00011  -0.00033   0.00093   0.00059   2.19451
   A10        2.11063  -0.00012   0.00013  -0.00069  -0.00056   2.11007
   A11        1.97075   0.00002   0.00012   0.00011   0.00024   1.97099
   A12        2.06394   0.00002   0.00010   0.00022   0.00033   2.06427
   A13        1.94752   0.00025  -0.00032   0.00056   0.00024   1.94776
   A14        1.86029   0.00002   0.00018   0.00026   0.00043   1.86072
   A15        1.83607  -0.00011   0.00009   0.00014   0.00023   1.83630
   A16        1.95256  -0.00037   0.00007  -0.00128  -0.00121   1.95135
   A17        1.92734   0.00008  -0.00006  -0.00001  -0.00007   1.92727
   A18        1.93579   0.00015   0.00006   0.00044   0.00050   1.93629
   A19        1.96792  -0.00023  -0.00009  -0.00060  -0.00069   1.96722
   A20        1.91432   0.00017  -0.00017   0.00067   0.00050   1.91482
   A21        1.90067  -0.00001   0.00004  -0.00011  -0.00007   1.90061
   A22        1.88083   0.00004   0.00003  -0.00008  -0.00004   1.88078
   A23        1.92372   0.00004   0.00003  -0.00016  -0.00013   1.92359
   A24        1.87406   0.00000   0.00017   0.00033   0.00050   1.87456
   A25        1.99882  -0.00047  -0.00001  -0.00096  -0.00097   1.99784
   A26        1.87736   0.00011  -0.00004   0.00047   0.00044   1.87780
   A27        1.89097   0.00013   0.00002   0.00015   0.00017   1.89114
   A28        1.90647   0.00024   0.00017   0.00092   0.00109   1.90756
   A29        1.91380   0.00008  -0.00017  -0.00050  -0.00067   1.91313
   A30        1.87211  -0.00006   0.00003  -0.00001   0.00001   1.87212
   A31        1.98595  -0.00013   0.00004  -0.00044  -0.00040   1.98555
   A32        1.88351   0.00000   0.00005   0.00012   0.00017   1.88368
   A33        1.89072  -0.00002   0.00001   0.00021   0.00022   1.89094
   A34        1.91422   0.00010   0.00003   0.00023   0.00026   1.91448
   A35        1.89988   0.00007  -0.00011   0.00002  -0.00009   1.89979
   A36        1.88712  -0.00002  -0.00002  -0.00013  -0.00015   1.88697
   A37        2.03628   0.00032   0.00015  -0.00051  -0.00036   2.03592
   A38        2.11387  -0.00037  -0.00019   0.00037   0.00018   2.11406
   A39        2.13016   0.00005   0.00002   0.00009   0.00011   2.13027
   A40        2.20693  -0.00084   0.00013  -0.00013   0.00000   2.20693
   A41        2.05831   0.00024  -0.00011   0.00013   0.00002   2.05833
   A42        2.01779   0.00060  -0.00001   0.00002   0.00001   2.01780
   A43        1.94125   0.00000   0.00019   0.00014   0.00034   1.94159
   A44        1.91884  -0.00013  -0.00019  -0.00058  -0.00077   1.91807
   A45        1.91866   0.00003   0.00009   0.00030   0.00038   1.91904
   A46        1.91881   0.00004   0.00003  -0.00026  -0.00023   1.91858
   A47        1.89308   0.00002  -0.00016   0.00013  -0.00003   1.89304
   A48        1.87174   0.00003   0.00003   0.00029   0.00032   1.87206
   A49        1.96975   0.00012  -0.00032  -0.00055  -0.00087   1.96888
   A50        1.92673  -0.00069   0.00021   0.00099   0.00120   1.92793
   A51        1.87282   0.00030   0.00010   0.00064   0.00074   1.87356
   A52        1.94345   0.00033   0.00011  -0.00017  -0.00006   1.94339
   A53        1.86872  -0.00031   0.00002  -0.00134  -0.00132   1.86739
   A54        1.87768   0.00029  -0.00012   0.00043   0.00031   1.87800
   A55        1.93759  -0.00006   0.00000   0.00000   0.00001   1.93759
   A56        1.90694   0.00001  -0.00002   0.00003   0.00001   1.90696
   A57        1.92004   0.00007   0.00007   0.00040   0.00048   1.92051
   A58        1.91696   0.00003  -0.00001   0.00006   0.00004   1.91701
   A59        1.91156  -0.00001   0.00001   0.00005   0.00006   1.91162
   A60        1.86951  -0.00004  -0.00006  -0.00056  -0.00062   1.86889
   A61        1.94642   0.00024   0.00016   0.00052   0.00068   1.94710
   A62        2.11141  -0.00017  -0.00017  -0.00001  -0.00018   2.11123
   A63        2.22409  -0.00006  -0.00002  -0.00046  -0.00048   2.22361
   A64        1.95084  -0.00011  -0.00010  -0.00028  -0.00038   1.95046
   A65        1.89417   0.00007   0.00029   0.00041   0.00070   1.89487
   A66        1.91920   0.00000  -0.00029  -0.00043  -0.00072   1.91848
   A67        1.91018  -0.00002  -0.00016  -0.00041  -0.00057   1.90960
   A68        1.91453   0.00007   0.00018   0.00058   0.00076   1.91529
   A69        1.87317  -0.00001   0.00008   0.00015   0.00024   1.87340
   A70        2.10167  -0.00023   0.00009   0.00029   0.00038   2.10205
   A71        2.09511   0.00022   0.00014  -0.00005   0.00009   2.09520
   A72        2.08633   0.00001  -0.00023  -0.00022  -0.00045   2.08588
   A73        2.10939  -0.00001  -0.00001   0.00028   0.00028   2.10967
   A74        2.09282  -0.00001   0.00002  -0.00035  -0.00033   2.09250
   A75        2.08085   0.00002  -0.00002   0.00008   0.00006   2.08092
   A76        1.93459   0.00004   0.00003   0.00020   0.00023   1.93482
   A77        1.92197   0.00002   0.00001   0.00013   0.00014   1.92211
   A78        1.93182   0.00004   0.00000   0.00015   0.00015   1.93197
   A79        1.89240  -0.00003  -0.00002  -0.00014  -0.00016   1.89224
   A80        1.89036  -0.00004  -0.00002  -0.00023  -0.00025   1.89012
   A81        1.89154  -0.00003  -0.00001  -0.00013  -0.00014   1.89140
   A82        1.93090   0.00008   0.00005   0.00046   0.00051   1.93141
   A83        1.92068   0.00001   0.00003   0.00014   0.00017   1.92085
   A84        1.93475   0.00003   0.00003   0.00018   0.00021   1.93496
   A85        1.89456  -0.00003   0.00001  -0.00016  -0.00016   1.89440
   A86        1.88887  -0.00008  -0.00009  -0.00059  -0.00069   1.88818
   A87        1.89302  -0.00001  -0.00002  -0.00005  -0.00008   1.89294
   A88        2.10473   0.00006   0.00018   0.00030   0.00049   2.10522
   A89        2.07590  -0.00002   0.00030   0.00019   0.00049   2.07639
   A90        2.10207  -0.00004  -0.00050  -0.00048  -0.00098   2.10109
   A91        2.09549  -0.00015   0.00009   0.00006   0.00015   2.09564
   A92        2.09503   0.00005   0.00016   0.00024   0.00041   2.09544
   A93        2.09266   0.00010  -0.00026  -0.00030  -0.00056   2.09210
   A94        2.10044   0.00003   0.00001  -0.00005  -0.00004   2.10040
   A95        2.09404  -0.00002  -0.00002  -0.00012  -0.00014   2.09390
   A96        2.08870  -0.00001   0.00001   0.00017   0.00018   2.08888
   A97        2.10065  -0.00001   0.00002   0.00001   0.00003   2.10068
   A98        2.08756   0.00002   0.00003  -0.00008  -0.00005   2.08751
   A99        2.09498  -0.00001  -0.00004   0.00006   0.00002   2.09500
   A100       2.09589   0.00014  -0.00027   0.00046   0.00019   2.09608
   A101       2.10667  -0.00016   0.00029  -0.00037  -0.00008   2.10659
   A102       2.08059   0.00002  -0.00002  -0.00007  -0.00009   2.08050
   A103       2.10992  -0.00002   0.00002  -0.00003  -0.00001   2.10991
   A104       2.08902   0.00003  -0.00011  -0.00008  -0.00019   2.08883
   A105       2.08417   0.00000   0.00008   0.00012   0.00021   2.08438
   A106       2.08761   0.00008  -0.00010   0.00000  -0.00010   2.08751
   A107       2.10474  -0.00004  -0.00003   0.00006   0.00004   2.10478
   A108       2.09084  -0.00004   0.00012  -0.00006   0.00006   2.09090
   A109       2.09681   0.00003  -0.00002   0.00006   0.00004   2.09685
   A110       2.09394   0.00003   0.00001   0.00023   0.00024   2.09418
   A111       2.09244  -0.00005   0.00001  -0.00030  -0.00029   2.09215
   A112       2.09672  -0.00007  -0.00002  -0.00019  -0.00021   2.09651
   A113       2.09236   0.00003   0.00001   0.00011   0.00012   2.09248
   A114       2.09411   0.00004   0.00000   0.00008   0.00008   2.09420
   A115       2.09091   0.00000   0.00003   0.00008   0.00011   2.09102
   A116       2.09591  -0.00001   0.00001  -0.00006  -0.00005   2.09586
   A117       2.09637   0.00001  -0.00003  -0.00002  -0.00006   2.09631
   A118       2.04964   0.00015   0.00002  -0.00061  -0.00060   2.04905
   A119       2.09578  -0.00010   0.00008   0.00079   0.00087   2.09665
   A120       2.13724  -0.00005  -0.00008  -0.00016  -0.00024   2.13700
   A121       2.08012  -0.00002   0.00002  -0.00008  -0.00006   2.08006
   A122       2.09795   0.00001  -0.00002   0.00003   0.00001   2.09797
   A123       2.10509   0.00000   0.00000   0.00005   0.00004   2.10514
   A124       2.06553   0.00003   0.00003   0.00019   0.00022   2.06575
   A125       2.11054  -0.00002  -0.00001  -0.00012  -0.00012   2.11042
   A126       2.10711  -0.00001  -0.00003  -0.00007  -0.00010   2.10702
   A127       2.07703  -0.00002  -0.00002  -0.00013  -0.00015   2.07688
   A128       2.10686  -0.00014   0.00000  -0.00069  -0.00070   2.10616
   A129       2.09903   0.00016   0.00002   0.00085   0.00088   2.09991
   A130       2.14247   0.00003  -0.00005  -0.00004  -0.00009   2.14237
   A131       2.03360   0.00002   0.00009   0.00023   0.00032   2.03393
   A132       2.10710  -0.00006  -0.00004  -0.00019  -0.00023   2.10687
   A133       1.82470   0.00010   0.00000   0.00017   0.00017   1.82487
   A134       1.81974   0.00003   0.00002   0.00004   0.00006   1.81980
   A135       1.99614  -0.00024  -0.00002  -0.00084  -0.00085   1.99528
   A136       1.82281  -0.00006  -0.00013  -0.00023  -0.00036   1.82245
   A137       1.99861   0.00005   0.00005   0.00050   0.00055   1.99916
   A138       1.98193   0.00012   0.00007   0.00034   0.00041   1.98234
    D1        2.63060  -0.00015  -0.00005  -0.00780  -0.00784   2.62276
    D2       -0.65543  -0.00015  -0.00074  -0.00460  -0.00534  -0.66077
    D3        0.32383   0.00006  -0.00021  -0.00669  -0.00689   0.31693
    D4       -2.96221   0.00006  -0.00090  -0.00349  -0.00439  -2.96660
    D5       -1.65665   0.00008  -0.00001  -0.00594  -0.00595  -1.66260
    D6        1.34050   0.00008  -0.00070  -0.00274  -0.00344   1.33705
    D7        1.22246   0.00003   0.00200  -0.01013  -0.00813   1.21432
    D8       -1.88519   0.00005   0.00144  -0.01070  -0.00926  -1.89445
    D9       -2.89135  -0.00009   0.00209  -0.00990  -0.00781  -2.89916
   D10        0.28418  -0.00008   0.00153  -0.01046  -0.00893   0.27525
   D11       -0.81464  -0.00005   0.00196  -0.01088  -0.00892  -0.82357
   D12        2.36089  -0.00004   0.00140  -0.01145  -0.01005   2.35084
   D13       -0.75242   0.00011  -0.00089   0.00091   0.00002  -0.75239
   D14        1.38394  -0.00018  -0.00089  -0.00015  -0.00104   1.38290
   D15       -2.84271  -0.00006  -0.00070   0.00054  -0.00016  -2.84287
   D16       -2.87704   0.00001  -0.00057   0.00025  -0.00032  -2.87736
   D17        0.31465  -0.00020   0.00011  -0.00072  -0.00061   0.31405
   D18       -0.74098   0.00015  -0.00308   0.00044  -0.00264  -0.74361
   D19        2.48038   0.00005  -0.00275   0.00103  -0.00173   2.47866
   D20       -0.88332   0.00008  -0.00173   0.00864   0.00691  -0.87641
   D21        2.26815   0.00005  -0.00212   0.00614   0.00401   2.27216
   D22        2.39273   0.00009  -0.00109   0.00573   0.00464   2.39737
   D23       -0.73899   0.00006  -0.00148   0.00322   0.00174  -0.73725
   D24       -3.10606  -0.00005  -0.00040  -0.00227  -0.00267  -3.10873
   D25        0.00072  -0.00007   0.00018  -0.00168  -0.00149  -0.00077
   D26       -0.00265   0.00008  -0.00037   0.00178   0.00142  -0.00124
   D27        3.13247   0.00006  -0.00012   0.00147   0.00135   3.13381
   D28        0.75586   0.00002   0.00072   0.00096   0.00168   0.75754
   D29       -1.34014   0.00000   0.00086   0.00099   0.00184  -1.33830
   D30        2.89682  -0.00009   0.00072   0.00027   0.00100   2.89782
   D31       -1.32661   0.00008   0.00067   0.00112   0.00179  -1.32482
   D32        2.86058   0.00006   0.00081   0.00114   0.00195   2.86253
   D33        0.81435  -0.00003   0.00067   0.00043   0.00111   0.81546
   D34        2.79143   0.00009   0.00060   0.00147   0.00207   2.79349
   D35        0.69543   0.00007   0.00073   0.00150   0.00223   0.69766
   D36       -1.35080  -0.00002   0.00060   0.00079   0.00139  -1.34941
   D37        2.93133   0.00005   0.00201   0.00643   0.00844   2.93977
   D38        0.80877  -0.00003   0.00182   0.00554   0.00736   0.81613
   D39       -1.20975  -0.00008   0.00180   0.00523   0.00703  -1.20272
   D40       -1.21867   0.00014   0.00177   0.00652   0.00829  -1.21038
   D41        2.94195   0.00007   0.00158   0.00563   0.00721   2.94916
   D42        0.92343   0.00002   0.00156   0.00532   0.00688   0.93031
   D43        0.94174   0.00010   0.00178   0.00590   0.00768   0.94942
   D44       -1.18082   0.00002   0.00159   0.00501   0.00660  -1.17422
   D45        3.08384  -0.00003   0.00157   0.00470   0.00627   3.09012
   D46        0.79277   0.00006  -0.00122  -0.00321  -0.00443   0.78834
   D47        2.92127   0.00009  -0.00112  -0.00312  -0.00424   2.91703
   D48       -1.32264   0.00006  -0.00111  -0.00310  -0.00421  -1.32685
   D49       -1.31088  -0.00022  -0.00086  -0.00395  -0.00481  -1.31569
   D50        0.81763  -0.00018  -0.00076  -0.00387  -0.00462   0.81301
   D51        2.85690  -0.00021  -0.00075  -0.00385  -0.00459   2.85231
   D52        2.79754   0.00009  -0.00094  -0.00262  -0.00356   2.79398
   D53       -1.35714   0.00013  -0.00084  -0.00253  -0.00337  -1.36051
   D54        0.68213   0.00010  -0.00083  -0.00251  -0.00334   0.67879
   D55        2.86051  -0.00015   0.00050  -0.00280  -0.00230   2.85821
   D56       -0.36165  -0.00007   0.00016  -0.00338  -0.00322  -0.36487
   D57       -1.30751  -0.00006   0.00025  -0.00239  -0.00214  -1.30965
   D58        1.75352   0.00003  -0.00009  -0.00297  -0.00306   1.75046
   D59        0.73251  -0.00001   0.00049  -0.00213  -0.00164   0.73086
   D60       -2.48965   0.00007   0.00015  -0.00271  -0.00256  -2.49221
   D61       -2.96762  -0.00008   0.00162   0.00212   0.00374  -2.96388
   D62        1.18605  -0.00004   0.00158   0.00275   0.00433   1.19038
   D63       -0.87061  -0.00002   0.00160   0.00256   0.00417  -0.86645
   D64       -0.86108  -0.00008   0.00169   0.00276   0.00445  -0.85663
   D65       -2.99059  -0.00005   0.00165   0.00339   0.00504  -2.98555
   D66        1.23593  -0.00003   0.00168   0.00320   0.00488   1.24081
   D67        1.18586   0.00003   0.00173   0.00298   0.00471   1.19057
   D68       -0.94366   0.00006   0.00169   0.00361   0.00530  -0.93836
   D69       -3.00032   0.00008   0.00171   0.00343   0.00514  -2.99518
   D70       -3.13309   0.00000  -0.00085  -0.00394  -0.00479  -3.13788
   D71       -1.01632   0.00001  -0.00087  -0.00385  -0.00472  -1.02104
   D72        1.03136   0.00001  -0.00092  -0.00428  -0.00519   1.02616
   D73        1.03867   0.00002  -0.00096  -0.00396  -0.00492   1.03375
   D74       -3.12774   0.00003  -0.00098  -0.00387  -0.00485  -3.13260
   D75       -1.08006   0.00003  -0.00103  -0.00430  -0.00533  -1.08539
   D76       -1.02280  -0.00005  -0.00089  -0.00395  -0.00484  -1.02764
   D77        1.09397  -0.00005  -0.00092  -0.00386  -0.00477   1.08920
   D78       -3.14153  -0.00005  -0.00096  -0.00428  -0.00524   3.13641
   D79       -0.14995   0.00010  -0.00205   0.00193  -0.00012  -0.15007
   D80        2.97151   0.00024  -0.00133   0.00340   0.00207   2.97358
   D81        3.07575  -0.00002  -0.00171   0.00258   0.00086   3.07661
   D82       -0.08598   0.00012  -0.00099   0.00405   0.00305  -0.08293
   D83        0.98632   0.00019   0.00197   0.00058   0.00255   0.98888
   D84       -1.20107   0.00021   0.00190   0.00045   0.00235  -1.19872
   D85        3.04075   0.00007   0.00187  -0.00098   0.00090   3.04165
   D86       -2.13554   0.00006   0.00127  -0.00086   0.00041  -2.13513
   D87        1.96025   0.00008   0.00120  -0.00099   0.00020   1.96046
   D88       -0.08112  -0.00006   0.00117  -0.00242  -0.00125  -0.08236
   D89        0.13410   0.00005   0.00088  -0.00188  -0.00101   0.13309
   D90       -2.94878  -0.00021   0.00167  -0.00305  -0.00138  -2.95016
   D91       -3.02546   0.00015   0.00152  -0.00057   0.00095  -3.02451
   D92        0.17485  -0.00010   0.00232  -0.00174   0.00057   0.17542
   D93       -1.93113   0.00007  -0.00012   0.00279   0.00267  -1.92847
   D94        1.22665   0.00005   0.00003   0.00183   0.00186   1.22852
   D95        0.19840  -0.00007  -0.00021   0.00197   0.00176   0.20016
   D96       -2.92700  -0.00009  -0.00005   0.00101   0.00096  -2.92604
   D97        2.23997   0.00001  -0.00025   0.00225   0.00200   2.24198
   D98       -0.88543  -0.00001  -0.00009   0.00129   0.00120  -0.88423
   D99        1.32028   0.00028  -0.00147  -0.00471  -0.00618   1.31409
   D100      -2.85465   0.00023  -0.00155  -0.00513  -0.00668  -2.86133
   D101      -0.81051   0.00025  -0.00144  -0.00495  -0.00639  -0.81691
   D102      -2.78460  -0.00030  -0.00135  -0.00395  -0.00530  -2.78990
   D103      -0.67635  -0.00035  -0.00143  -0.00437  -0.00579  -0.68214
   D104       1.36779  -0.00032  -0.00132  -0.00419  -0.00551   1.36228
   D105      -0.73656   0.00004  -0.00142  -0.00432  -0.00575  -0.74230
   D106       1.37170  -0.00001  -0.00150  -0.00474  -0.00624   1.36546
   D107      -2.86735   0.00001  -0.00139  -0.00456  -0.00595  -2.87330
   D108       1.33308  -0.00021   0.00072  -0.00077  -0.00005   1.33303
   D109      -1.79567  -0.00016   0.00126  -0.00278  -0.00153  -1.79719
   D110      -0.86915  -0.00008   0.00090  -0.00067   0.00023  -0.86892
   D111       2.28529  -0.00003   0.00144  -0.00269  -0.00125   2.28404
   D112      -2.91175  -0.00006   0.00088   0.00078   0.00167  -2.91008
   D113       0.24269  -0.00001   0.00142  -0.00123   0.00019   0.24288
   D114      -1.04310  -0.00002  -0.00023  -0.00038  -0.00061  -1.04370
   D115      -3.13714  -0.00002  -0.00023  -0.00042  -0.00065  -3.13779
   D116       1.05485  -0.00002  -0.00022  -0.00044  -0.00066   1.05419
   D117       3.12921  -0.00001  -0.00020  -0.00046  -0.00066   3.12855
   D118       1.03517  -0.00001  -0.00021  -0.00049  -0.00070   1.03447
   D119      -1.05603  -0.00001  -0.00020  -0.00052  -0.00071  -1.05674
   D120       1.08060   0.00003  -0.00012   0.00016   0.00004   1.08064
   D121      -1.01344   0.00003  -0.00013   0.00013   0.00000  -1.01344
   D122      -3.10464   0.00003  -0.00012   0.00010  -0.00002  -3.10466
   D123      -0.99369   0.00001  -0.00080  -0.00486  -0.00567  -0.99936
   D124      -3.08723  -0.00001  -0.00086  -0.00505  -0.00590  -3.09313
   D125       1.10188  -0.00002  -0.00087  -0.00518  -0.00605   1.09582
   D126      -3.09261   0.00001  -0.00099  -0.00492  -0.00591  -3.09853
   D127       1.09704  -0.00001  -0.00105  -0.00511  -0.00615   1.09089
   D128      -0.99704  -0.00002  -0.00106  -0.00524  -0.00630  -1.00334
   D129       1.13977  -0.00001  -0.00110  -0.00520  -0.00630   1.13347
   D130      -0.95376  -0.00003  -0.00116  -0.00539  -0.00654  -0.96030
   D131      -3.04784  -0.00004  -0.00117  -0.00552  -0.00669  -3.05453
   D132      -3.07100   0.00004   0.00097  -0.00304  -0.00208  -3.07308
   D133       0.03711   0.00003   0.00044  -0.00256  -0.00212   0.03499
   D134       0.05781   0.00000   0.00043  -0.00104  -0.00060   0.05721
   D135      -3.11727  -0.00001  -0.00009  -0.00055  -0.00065  -3.11791
   D136       3.11256  -0.00001  -0.00031   0.00309   0.00278   3.11534
   D137      -0.02618  -0.00002  -0.00067   0.00309   0.00241  -0.02376
   D138      -0.01630   0.00004   0.00022   0.00109   0.00131  -0.01499
   D139       3.12815   0.00003  -0.00015   0.00109   0.00094   3.12909
   D140      -3.12636  -0.00002   0.00017  -0.00079  -0.00062  -3.12698
   D141       0.01556   0.00002   0.00023  -0.00026  -0.00002   0.01554
   D142      -0.00085   0.00000   0.00001   0.00016   0.00017  -0.00068
   D143       3.14107   0.00004   0.00008   0.00069   0.00077  -3.14134
   D144       3.12743   0.00002  -0.00019   0.00080   0.00061   3.12804
   D145      -0.01518   0.00001  -0.00015   0.00023   0.00008  -0.01510
   D146       0.00176   0.00000  -0.00004  -0.00014  -0.00018   0.00158
   D147      -3.14085  -0.00001   0.00000  -0.00071  -0.00071  -3.14156
   D148       3.08983  -0.00007  -0.00115  -0.00203  -0.00318   3.08665
   D149      -0.06148  -0.00004  -0.00076   0.00043  -0.00033  -0.06181
   D150      -0.01777  -0.00007  -0.00062  -0.00254  -0.00317  -0.02094
   D151       3.11410  -0.00003  -0.00024  -0.00007  -0.00031   3.11378
   D152      -0.02131  -0.00003  -0.00054  -0.00053  -0.00107  -0.02238
   D153       3.13356  -0.00008  -0.00044  -0.00117  -0.00161   3.13195
   D154       3.11743  -0.00002  -0.00018  -0.00052  -0.00070   3.11673
   D155      -0.01088  -0.00007  -0.00008  -0.00116  -0.00124  -0.01212
   D156      -0.00022   0.00000   0.00002  -0.00016  -0.00014  -0.00036
   D157       3.14126   0.00001  -0.00008  -0.00003  -0.00011   3.14115
   D158       3.14105  -0.00004  -0.00005  -0.00069  -0.00074   3.14031
   D159      -0.00065  -0.00003  -0.00015  -0.00056  -0.00071  -0.00137
   D160      -0.00160   0.00001   0.00003   0.00013   0.00016  -0.00144
   D161       3.14035  -0.00001   0.00005  -0.00030  -0.00025   3.14010
   D162       3.14101   0.00001  -0.00001   0.00070   0.00069  -3.14148
   D163      -0.00022   0.00000   0.00001   0.00027   0.00028   0.00006
   D164      -3.12766   0.00007   0.00081   0.00261   0.00342  -3.12425
   D165       0.01525   0.00011   0.00085   0.00326   0.00411   0.01937
   D166       0.02372   0.00004   0.00042   0.00012   0.00054   0.02426
   D167      -3.11655   0.00007   0.00047   0.00077   0.00124  -3.11531
   D168       0.01732   0.00000   0.00022  -0.00008   0.00014   0.01745
   D169      -3.12559  -0.00003   0.00017  -0.00073  -0.00055  -3.12614
   D170      -3.13752   0.00005   0.00012   0.00056   0.00067  -3.13685
   D171       0.00276   0.00001   0.00007  -0.00009  -0.00002   0.00274
   D172       0.00039   0.00000  -0.00003   0.00014   0.00011   0.00051
   D173       3.14139   0.00001  -0.00006   0.00046   0.00039  -3.14140
   D174      -3.14109  -0.00001   0.00008   0.00001   0.00009  -3.14100
   D175      -0.00009   0.00001   0.00004   0.00033   0.00037   0.00028
   D176       0.00051   0.00000   0.00000  -0.00013  -0.00013   0.00039
   D177      -3.14048  -0.00001   0.00004  -0.00044  -0.00040  -3.14089
   D178      -3.14144   0.00001  -0.00002   0.00031   0.00029  -3.14115
   D179       0.00075   0.00000   0.00002  -0.00001   0.00001   0.00076
   D180       3.10284   0.00002   0.00059   0.00150   0.00208   3.10492
   D181      -0.04457   0.00002   0.00010   0.00123   0.00133  -0.04325
   D182      -0.00305   0.00003  -0.00001   0.00091   0.00090  -0.00215
   D183       3.13272   0.00003  -0.00050   0.00064   0.00015   3.13287
   D184       0.00713  -0.00001   0.00001  -0.00021  -0.00020   0.00693
   D185      -3.13590   0.00000  -0.00031  -0.00006  -0.00037  -3.13627
   D186      -3.12862  -0.00001   0.00050   0.00006   0.00056  -3.12806
   D187       0.01154   0.00000   0.00018   0.00021   0.00039   0.01192
   D188      -0.00891   0.00002  -0.00018   0.00030   0.00013  -0.00879
   D189       3.10826   0.00006  -0.00027   0.00164   0.00138   3.10963
   D190       3.13412   0.00002   0.00014   0.00015   0.00030   3.13441
   D191      -0.03190   0.00005   0.00005   0.00150   0.00155  -0.03035
   D192       0.00691  -0.00006   0.00037  -0.00113  -0.00076   0.00615
   D193      -3.12795  -0.00003   0.00011  -0.00080  -0.00069  -3.12864
   D194      -3.11038  -0.00009   0.00046  -0.00244  -0.00198  -3.11236
   D195       0.03796  -0.00006   0.00020  -0.00211  -0.00191   0.03605
   D196       0.60127   0.00009   0.00564   0.02265   0.02830   0.62957
   D197       2.70682   0.00007   0.00566   0.02263   0.02829   2.73511
   D198      -1.48455   0.00013   0.00558   0.02297   0.02855  -1.45601
   D199      -2.56505   0.00012   0.00555   0.02400   0.02955  -2.53550
   D200      -0.45951   0.00010   0.00557   0.02397   0.02954  -0.42997
   D201       1.63231   0.00016   0.00548   0.02432   0.02980   1.66211
         Item               Value     Threshold  Converged?
 Maximum Force            0.000912     0.000450     NO 
 RMS     Force            0.000160     0.000300     YES
 Maximum Displacement     0.056069     0.001800     NO 
 RMS     Displacement     0.010316     0.001200     NO 
 Predicted change in Energy=-2.035688D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.554945   -2.803049   -1.338249
      2          9           0       -6.420967    1.855056   -1.147278
      3          9           0       -7.277601    0.307422    0.112412
      4          9           0       -5.880915    1.742801    0.950687
      5          8           0        4.227757    1.466467    0.416592
      6          8           0        2.367644   -1.634694   -1.691973
      7          8           0        4.942702    0.100278    1.930838
      8          8           0       -2.053667   -3.741057   -2.249852
      9          8           0       -0.474048   -2.011224   -1.789587
     10          7           0       -1.281001   -3.492035    0.084153
     11          7           0       -3.902052   -2.132408   -0.275516
     12          6           0        3.201816    1.833118   -0.528747
     13          6           0        2.958505    0.724923   -1.553045
     14          6           0        1.938815    2.140170    0.290764
     15          6           0        3.727068    3.098828   -1.222912
     16          6           0        2.912175   -0.631568   -0.934023
     17          6           0        3.466301   -0.889701    0.277855
     18          6           0        0.828149    2.808382   -0.494424
     19          6           0        3.410441   -2.188546    1.024189
     20          6           0        5.179382    3.007558   -1.640418
     21          6           0        4.219485    0.189814    0.935399
     22          6           0        3.967032   -3.359597    0.217052
     23          6           0        2.009693   -2.464658    1.494241
     24          6           0       -0.254944    3.292679    0.407502
     25          6           0        5.630791    4.281049   -2.308778
     26          6           0        5.472891   -3.330835    0.156670
     27          6           0        1.038688   -2.916809    0.597799
     28          6           0        1.666684   -2.256335    2.834596
     29          6           0       -1.513132    2.682362    0.410092
     30          6           0       -0.022690    4.385002    1.253653
     31          6           0       -0.294398   -3.098205    1.015328
     32          6           0        0.360008   -2.482258    3.264462
     33          6           0       -0.625556   -2.890068    2.370824
     34          6           0       -2.524305    3.155776    1.246326
     35          6           0       -1.033095    4.855890    2.088874
     36          6           0       -2.286299    4.242167    2.086669
     37          6           0       -2.847259   -1.673669   -0.993734
     38          6           0       -2.787002   -0.361742   -1.488818
     39          6           0       -3.852404    0.511992   -1.238684
     40          6           0       -4.932911    0.042157   -0.495916
     41          6           0       -4.918174   -1.294067   -0.034674
     42          6           0       -6.100339    0.959186   -0.157547
     43          1           0        3.785200    0.725733   -2.316777
     44          1           0        1.999255    0.936278   -2.096364
     45          1           0        2.241572    2.805003    1.145264
     46          1           0        1.562478    1.180047    0.732991
     47          1           0        3.086122    3.289943   -2.123562
     48          1           0        3.606009    3.963840   -0.518665
     49          1           0        0.406616    2.089876   -1.247086
     50          1           0        1.236377    3.687217   -1.064416
     51          1           0        4.065508   -2.078646    1.943861
     52          1           0        5.813186    2.806862   -0.735196
     53          1           0        5.324106    2.144279   -2.341897
     54          1           0        3.631137   -4.316764    0.697767
     55          1           0        3.545678   -3.341796   -0.822764
     56          1           0        5.019703    4.490101   -3.220116
     57          1           0        6.701795    4.196214   -2.613912
     58          1           0        5.530745    5.148982   -1.612825
     59          1           0        1.567423   -1.295207   -2.132384
     60          1           0        5.831535   -2.366517   -0.278103
     61          1           0        5.846744   -4.168496   -0.480464
     62          1           0        5.914149   -3.438611    1.177263
     63          1           0        1.324687   -3.099851   -0.452985
     64          1           0        2.427920   -1.911312    3.551541
     65          1           0       -1.709036    1.822700   -0.249976
     66          1           0        0.965166    4.870023    1.256621
     67          1           0        0.099313   -2.325067    4.322435
     68          1           0       -1.654550   -3.049153    2.726763
     69          1           0       -3.513175    2.670937    1.243309
     70          1           0       -0.841857    5.713220    2.751173
     71          1           0       -3.084121    4.614518    2.745697
     72          1           0       -1.897490   -4.189277    0.442736
     73          1           0       -1.906931   -0.024823   -2.062031
     74          1           0       -3.837293    1.546808   -1.618144
     75          1           0       -5.767730   -1.700804    0.547792
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981400      0.0548623      0.0421687
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2853.9574402116 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440739906824     A.U. after   13 cycles
             Convg  =    0.4579D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000427746    0.000008762    0.000034470
      2        9           0.000023599    0.000076809   -0.000060059
      3        9          -0.000085438    0.000022920    0.000055097
      4        9          -0.000046710   -0.000008703   -0.000104855
      5        8           0.000342227   -0.000237773    0.000070063
      6        8           0.000098046    0.000167120    0.000618950
      7        8           0.000127641   -0.000112350    0.000050819
      8        8          -0.000143114    0.000027514   -0.000097187
      9        8           0.000549038    0.000012173   -0.000096277
     10        7          -0.000132675    0.000012036    0.000298836
     11        7          -0.000024294   -0.000070365   -0.000222591
     12        6          -0.000317802    0.000021649    0.000112813
     13        6           0.000096041   -0.000078177    0.000017415
     14        6          -0.000139810   -0.000059593   -0.000151473
     15        6           0.000220306    0.000065478    0.000061928
     16        6           0.000015848    0.000069307    0.000140306
     17        6           0.000203010   -0.000270540   -0.000071294
     18        6          -0.000189606    0.000151849   -0.000011406
     19        6          -0.000277430    0.000285792    0.000067565
     20        6           0.000161198    0.000029231    0.000058444
     21        6          -0.000094593    0.000162983   -0.000490670
     22        6          -0.000021278   -0.000085571   -0.000077586
     23        6          -0.000014875   -0.000188453   -0.000364406
     24        6          -0.000033296    0.000085429   -0.000008584
     25        6          -0.000000405   -0.000012071   -0.000018329
     26        6           0.000050790   -0.000058856   -0.000026965
     27        6          -0.000044939   -0.000209456   -0.000031598
     28        6           0.000034748    0.000053013    0.000158714
     29        6          -0.000065441   -0.000133800    0.000035421
     30        6          -0.000000489    0.000062925    0.000021155
     31        6           0.000025012   -0.000198874    0.000099084
     32        6          -0.000114507   -0.000079910   -0.000058168
     33        6           0.000122321    0.000111141   -0.000415982
     34        6          -0.000031345    0.000096114   -0.000070116
     35        6          -0.000020004   -0.000038270    0.000030622
     36        6           0.000006042   -0.000046818    0.000036685
     37        6           0.000277710   -0.000210359    0.000287950
     38        6           0.000012443   -0.000055902    0.000057358
     39        6           0.000057865    0.000045893    0.000191675
     40        6           0.000097453   -0.000036423    0.000067609
     41        6          -0.000123862    0.000028127   -0.000228827
     42        6          -0.000016347    0.000163532   -0.000008427
     43        1           0.000063596   -0.000019532    0.000066074
     44        1          -0.000050006    0.000034584    0.000009423
     45        1           0.000079952    0.000105358   -0.000150507
     46        1          -0.000032864    0.000018984   -0.000017456
     47        1          -0.000000111    0.000051450    0.000145411
     48        1           0.000092933    0.000037856    0.000024529
     49        1          -0.000030744    0.000049228    0.000061926
     50        1           0.000021829    0.000079770    0.000020759
     51        1          -0.000000803    0.000079529   -0.000108961
     52        1           0.000026095   -0.000000075   -0.000037895
     53        1          -0.000028699   -0.000038590    0.000060756
     54        1          -0.000087246   -0.000087816   -0.000008313
     55        1          -0.000050026    0.000010403    0.000114609
     56        1          -0.000029490    0.000017232    0.000043558
     57        1           0.000035693   -0.000037311    0.000012071
     58        1           0.000013059    0.000027937   -0.000036960
     59        1          -0.000173817   -0.000104462   -0.000088237
     60        1           0.000052658    0.000039189    0.000031998
     61        1           0.000004776   -0.000046940    0.000036612
     62        1          -0.000001238   -0.000039509   -0.000038932
     63        1          -0.000079223    0.000144240   -0.000062319
     64        1          -0.000081066   -0.000002027   -0.000053837
     65        1           0.000019191    0.000045232    0.000018393
     66        1          -0.000001301   -0.000018276   -0.000004812
     67        1           0.000055552    0.000069343   -0.000002108
     68        1          -0.000033826    0.000102464   -0.000005413
     69        1           0.000028507   -0.000018211   -0.000012204
     70        1           0.000005096    0.000012351   -0.000010077
     71        1           0.000010712    0.000004241    0.000005771
     72        1           0.000043857   -0.000102123    0.000002125
     73        1           0.000058452   -0.000016833   -0.000038590
     74        1           0.000001474    0.000017763    0.000040034
     75        1          -0.000088308    0.000017018    0.000024390
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000618950 RMS     0.000125471

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000835591 RMS     0.000129119
 Search for a local minimum.
 Step number  34 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34
 DE= -3.07D-05 DEPred=-2.04D-05 R= 1.51D+00
 SS=  1.41D+00  RLast= 8.86D-02 DXNew= 1.1759D+00 2.6576D-01
 Trust test= 1.51D+00 RLast= 8.86D-02 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00085   0.00220   0.00241   0.00305   0.00343
     Eigenvalues ---    0.00387   0.00447   0.00473   0.00492   0.00516
     Eigenvalues ---    0.00614   0.00697   0.00954   0.01200   0.01238
     Eigenvalues ---    0.01412   0.01481   0.01555   0.01574   0.01673
     Eigenvalues ---    0.01719   0.01790   0.01830   0.01969   0.02023
     Eigenvalues ---    0.02143   0.02152   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02158   0.02162   0.02164
     Eigenvalues ---    0.02189   0.02202   0.02214   0.02223   0.02268
     Eigenvalues ---    0.02279   0.02319   0.02420   0.02730   0.03187
     Eigenvalues ---    0.03556   0.03682   0.03766   0.03796   0.04024
     Eigenvalues ---    0.04200   0.04518   0.04776   0.04879   0.04898
     Eigenvalues ---    0.04961   0.04996   0.05229   0.05468   0.05494
     Eigenvalues ---    0.05627   0.05640   0.05655   0.05693   0.05707
     Eigenvalues ---    0.05726   0.06527   0.07400   0.08102   0.08129
     Eigenvalues ---    0.08366   0.08531   0.08629   0.09087   0.09454
     Eigenvalues ---    0.09565   0.10101   0.10338   0.10448   0.10599
     Eigenvalues ---    0.12029   0.12152   0.12305   0.12389   0.12497
     Eigenvalues ---    0.12910   0.13727   0.15511   0.15844   0.15949
     Eigenvalues ---    0.15977   0.15985   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16006   0.16011   0.16017   0.16058   0.16070
     Eigenvalues ---    0.16291   0.16538   0.17362   0.18572   0.18672
     Eigenvalues ---    0.20824   0.21307   0.21594   0.21897   0.21980
     Eigenvalues ---    0.22021   0.22146   0.22189   0.22259   0.22402
     Eigenvalues ---    0.22736   0.23129   0.23455   0.23520   0.23634
     Eigenvalues ---    0.23788   0.23884   0.24498   0.24640   0.24763
     Eigenvalues ---    0.24940   0.25039   0.25300   0.25334   0.25649
     Eigenvalues ---    0.26272   0.27474   0.27881   0.28238   0.28916
     Eigenvalues ---    0.29594   0.29716   0.30067   0.30181   0.30290
     Eigenvalues ---    0.30629   0.31290   0.31681   0.32626   0.32894
     Eigenvalues ---    0.33066   0.33701   0.33863   0.33918   0.33974
     Eigenvalues ---    0.34019   0.34063   0.34124   0.34149   0.34208
     Eigenvalues ---    0.34248   0.34262   0.34266   0.34271   0.34283
     Eigenvalues ---    0.34305   0.34338   0.34502   0.34543   0.34870
     Eigenvalues ---    0.34949   0.35178   0.35186   0.35193   0.35255
     Eigenvalues ---    0.35266   0.35269   0.35281   0.35315   0.35519
     Eigenvalues ---    0.35632   0.35920   0.36655   0.37528   0.38406
     Eigenvalues ---    0.39755   0.40970   0.42278   0.42438   0.42772
     Eigenvalues ---    0.43663   0.44164   0.45303   0.45737   0.46198
     Eigenvalues ---    0.46365   0.46467   0.46519   0.46559   0.46834
     Eigenvalues ---    0.47328   0.47586   0.48548   0.49958   0.50728
     Eigenvalues ---    0.51515   0.51620   0.52179   0.52874   0.53913
     Eigenvalues ---    0.56174   0.58427   0.68554   0.75551   0.82208
     Eigenvalues ---    0.89704   0.95136   0.98225   1.354141000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.13386147D-05.
 DIIS coeffs:      1.94217     -0.69875     -0.21086     -0.12838      0.09582
 Iteration  1 RMS(Cart)=  0.02097879 RMS(Int)=  0.00037563
 Iteration  2 RMS(Cart)=  0.00042702 RMS(Int)=  0.00000094
 Iteration  3 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000092
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64535  -0.00003  -0.00050  -0.00095  -0.00145   2.64390
    R2        2.67183  -0.00048  -0.00039  -0.00073  -0.00112   2.67071
    R3        3.03121   0.00007   0.00062   0.00064   0.00126   3.03248
    R4        3.30797   0.00007   0.00089   0.00065   0.00153   3.30951
    R5        2.59447   0.00000  -0.00011   0.00016   0.00005   2.59452
    R6        2.59356  -0.00007   0.00007  -0.00007   0.00000   2.59356
    R7        2.59821  -0.00005   0.00005  -0.00003   0.00002   2.59822
    R8        2.72583  -0.00040  -0.00036  -0.00002  -0.00038   2.72545
    R9        2.60417  -0.00031   0.00011  -0.00010   0.00002   2.60419
   R10        2.58918  -0.00029   0.00013  -0.00031  -0.00018   2.58900
   R11        1.84146   0.00003  -0.00022   0.00001  -0.00020   1.84125
   R12        2.33131  -0.00006  -0.00014   0.00017   0.00003   2.33135
   R13        2.66952  -0.00010  -0.00018  -0.00025  -0.00043   2.66909
   R14        1.88479   0.00002   0.00022   0.00013   0.00035   1.88514
   R15        2.56256  -0.00026   0.00034   0.00002   0.00037   2.56292
   R16        2.53063  -0.00017  -0.00021   0.00001  -0.00020   2.53043
   R17        2.88855  -0.00001   0.00008   0.00012   0.00019   2.88874
   R18        2.90370  -0.00057  -0.00082  -0.00056  -0.00138   2.90232
   R19        2.90291  -0.00058  -0.00017   0.00000  -0.00017   2.90275
   R20        2.81905  -0.00018  -0.00055   0.00020  -0.00035   2.81871
   R21        2.12685  -0.00009   0.00002  -0.00004  -0.00002   2.12683
   R22        2.12123  -0.00006  -0.00039   0.00001  -0.00038   2.12086
   R23        2.86380  -0.00042  -0.00001  -0.00031  -0.00032   2.86348
   R24        2.12444  -0.00020  -0.00042  -0.00011  -0.00053   2.12391
   R25        2.12040  -0.00002  -0.00025   0.00015  -0.00010   2.12030
   R26        2.86083  -0.00017  -0.00011   0.00007  -0.00004   2.86079
   R27        2.11996  -0.00014  -0.00035  -0.00003  -0.00038   2.11958
   R28        2.12026  -0.00005  -0.00050   0.00017  -0.00033   2.11993
   R29        2.56498  -0.00084   0.00039  -0.00089  -0.00049   2.56448
   R30        2.83278  -0.00063  -0.00037  -0.00126  -0.00163   2.83115
   R31        2.78053  -0.00036   0.00039  -0.00041  -0.00001   2.78052
   R32        2.81633  -0.00005  -0.00047   0.00036  -0.00011   2.81622
   R33        2.12158  -0.00004  -0.00053   0.00020  -0.00033   2.12125
   R34        2.12449  -0.00006   0.00048  -0.00015   0.00033   2.12481
   R35        2.88617  -0.00026   0.00096  -0.00022   0.00074   2.88691
   R36        2.84043  -0.00015   0.00006  -0.00089  -0.00083   2.83960
   R37        2.14381  -0.00007   0.00021  -0.00005   0.00016   2.14397
   R38        2.84857  -0.00001  -0.00007  -0.00001  -0.00008   2.84849
   R39        2.12240  -0.00004  -0.00010   0.00006  -0.00004   2.12236
   R40        2.11975  -0.00007  -0.00012  -0.00005  -0.00017   2.11958
   R41        2.84847  -0.00015   0.00005  -0.00033  -0.00028   2.84819
   R42        2.12128  -0.00011  -0.00070   0.00005  -0.00064   2.12064
   R43        2.12043  -0.00012  -0.00042  -0.00004  -0.00046   2.11997
   R44        2.63947   0.00010  -0.00009   0.00011   0.00002   2.63948
   R45        2.64400  -0.00004   0.00040  -0.00037   0.00003   2.64403
   R46        2.64260  -0.00005  -0.00024   0.00006  -0.00018   2.64242
   R47        2.64770   0.00002   0.00014   0.00006   0.00021   2.64790
   R48        2.11081  -0.00005  -0.00008  -0.00002  -0.00010   2.11071
   R49        2.11054  -0.00005  -0.00009  -0.00001  -0.00010   2.11044
   R50        2.11081  -0.00005  -0.00007  -0.00001  -0.00008   2.11072
   R51        2.11072  -0.00007  -0.00003  -0.00006  -0.00009   2.11062
   R52        2.11056  -0.00006  -0.00006  -0.00004  -0.00010   2.11046
   R53        2.11103  -0.00004  -0.00001   0.00002   0.00000   2.11104
   R54        2.66200   0.00011  -0.00080   0.00044  -0.00036   2.66164
   R55        2.08680   0.00012  -0.00047   0.00028  -0.00019   2.08661
   R56        2.63427  -0.00007   0.00007  -0.00010  -0.00002   2.63425
   R57        2.08087   0.00003   0.00006   0.00002   0.00008   2.08096
   R58        2.63607  -0.00006  -0.00026   0.00000  -0.00026   2.63581
   R59        2.08135   0.00003   0.00010   0.00002   0.00011   2.08146
   R60        2.63225   0.00005  -0.00003   0.00005   0.00002   2.63227
   R61        2.07966   0.00000  -0.00004   0.00001  -0.00003   2.07963
   R62        2.66603  -0.00040   0.00040  -0.00017   0.00023   2.66625
   R63        2.62953   0.00006  -0.00010  -0.00018  -0.00028   2.62925
   R64        2.08040  -0.00002  -0.00003   0.00002  -0.00001   2.08039
   R65        2.07941  -0.00007  -0.00019  -0.00003  -0.00022   2.07919
   R66        2.63417   0.00004  -0.00004   0.00001  -0.00003   2.63413
   R67        2.08122   0.00003   0.00052  -0.00008   0.00044   2.08166
   R68        2.63695   0.00002   0.00004   0.00006   0.00010   2.63705
   R69        2.07889  -0.00002  -0.00009  -0.00002  -0.00010   2.07879
   R70        2.07825   0.00000  -0.00005   0.00005   0.00000   2.07825
   R71        2.65228  -0.00009  -0.00043  -0.00009  -0.00052   2.65176
   R72        2.64633  -0.00020   0.00034  -0.00004   0.00029   2.64662
   R73        2.08437  -0.00003  -0.00020   0.00006  -0.00013   2.08424
   R74        2.63205  -0.00026   0.00002  -0.00006  -0.00004   2.63201
   R75        2.08304  -0.00003  -0.00022   0.00000  -0.00022   2.08283
   R76        2.67145  -0.00019  -0.00004   0.00011   0.00007   2.67152
   R77        2.87730  -0.00030   0.00012  -0.00018  -0.00006   2.87724
   R78        2.09278  -0.00006  -0.00005   0.00009   0.00004   2.09281
    A1        2.02612  -0.00022  -0.00097  -0.00062  -0.00159   2.02453
    A2        1.92890   0.00003   0.00084   0.00034   0.00118   1.93007
    A3        1.87283   0.00000   0.00283  -0.00100   0.00183   1.87466
    A4        1.97476   0.00026  -0.00018   0.00120   0.00101   1.97577
    A5        1.83993   0.00005   0.00050  -0.00028   0.00022   1.84015
    A6        1.80152  -0.00013  -0.00310   0.00027  -0.00283   1.79869
    A7        2.06911  -0.00008   0.00001   0.00018   0.00019   2.06929
    A8        1.89792  -0.00027  -0.00005  -0.00061  -0.00066   1.89726
    A9        2.19451   0.00054   0.00095   0.00122   0.00217   2.19668
   A10        2.11007  -0.00032  -0.00083  -0.00135  -0.00218   2.10790
   A11        1.97099  -0.00022   0.00008  -0.00027  -0.00019   1.97079
   A12        2.06427  -0.00006   0.00043  -0.00004   0.00040   2.06467
   A13        1.94776   0.00008  -0.00005   0.00023   0.00018   1.94794
   A14        1.86072  -0.00006   0.00081  -0.00006   0.00076   1.86148
   A15        1.83630   0.00002   0.00021   0.00067   0.00088   1.83718
   A16        1.95135   0.00004  -0.00123   0.00001  -0.00122   1.95013
   A17        1.92727   0.00001  -0.00015  -0.00025  -0.00040   1.92687
   A18        1.93629  -0.00009   0.00054  -0.00057  -0.00003   1.93626
   A19        1.96722  -0.00014  -0.00089   0.00000  -0.00090   1.96633
   A20        1.91482   0.00005   0.00025  -0.00033  -0.00007   1.91475
   A21        1.90061   0.00004  -0.00004   0.00007   0.00003   1.90064
   A22        1.88078   0.00002  -0.00001  -0.00019  -0.00020   1.88059
   A23        1.92359   0.00006   0.00000   0.00052   0.00052   1.92411
   A24        1.87456  -0.00002   0.00077  -0.00009   0.00069   1.87524
   A25        1.99784  -0.00025  -0.00110  -0.00066  -0.00176   1.99609
   A26        1.87780   0.00002   0.00035  -0.00004   0.00031   1.87811
   A27        1.89114   0.00008   0.00031   0.00019   0.00050   1.89164
   A28        1.90756   0.00008   0.00131   0.00013   0.00145   1.90901
   A29        1.91313   0.00011  -0.00086   0.00037  -0.00049   1.91264
   A30        1.87212  -0.00003   0.00006   0.00004   0.00010   1.87222
   A31        1.98555  -0.00012  -0.00043  -0.00007  -0.00049   1.98506
   A32        1.88368   0.00000   0.00023  -0.00016   0.00007   1.88375
   A33        1.89094  -0.00002   0.00011   0.00000   0.00012   1.89105
   A34        1.91448   0.00008   0.00042  -0.00021   0.00021   1.91469
   A35        1.89979   0.00009  -0.00023   0.00046   0.00022   1.90002
   A36        1.88697  -0.00002  -0.00009  -0.00003  -0.00012   1.88685
   A37        2.03592   0.00045   0.00021   0.00036   0.00056   2.03648
   A38        2.11406  -0.00042  -0.00035  -0.00046  -0.00081   2.11324
   A39        2.13027  -0.00002   0.00004   0.00011   0.00014   2.13041
   A40        2.20693  -0.00057  -0.00016   0.00009  -0.00007   2.20685
   A41        2.05833   0.00024   0.00005   0.00009   0.00014   2.05846
   A42        2.01780   0.00033   0.00015  -0.00019  -0.00005   2.01776
   A43        1.94159  -0.00009   0.00055   0.00012   0.00068   1.94226
   A44        1.91807  -0.00002  -0.00107  -0.00037  -0.00143   1.91664
   A45        1.91904  -0.00002   0.00053  -0.00024   0.00030   1.91934
   A46        1.91858   0.00008  -0.00007  -0.00011  -0.00018   1.91840
   A47        1.89304   0.00005  -0.00033   0.00047   0.00014   1.89318
   A48        1.87206   0.00000   0.00039   0.00013   0.00052   1.87258
   A49        1.96888   0.00011  -0.00151   0.00023  -0.00127   1.96761
   A50        1.92793  -0.00035   0.00159  -0.00070   0.00089   1.92882
   A51        1.87356   0.00010   0.00100  -0.00026   0.00074   1.87429
   A52        1.94339   0.00006  -0.00002  -0.00022  -0.00023   1.94316
   A53        1.86739  -0.00012  -0.00138   0.00080  -0.00057   1.86682
   A54        1.87800   0.00021   0.00033   0.00020   0.00052   1.87852
   A55        1.93759  -0.00002  -0.00001   0.00005   0.00004   1.93764
   A56        1.90696   0.00000  -0.00003   0.00008   0.00005   1.90700
   A57        1.92051   0.00001   0.00065  -0.00027   0.00038   1.92090
   A58        1.91701   0.00002   0.00005   0.00009   0.00014   1.91714
   A59        1.91162   0.00001   0.00004   0.00016   0.00020   1.91183
   A60        1.86889  -0.00002  -0.00072  -0.00012  -0.00084   1.86804
   A61        1.94710   0.00004   0.00095  -0.00016   0.00079   1.94789
   A62        2.11123  -0.00004  -0.00044   0.00029  -0.00015   2.11108
   A63        2.22361   0.00000  -0.00054  -0.00004  -0.00058   2.22303
   A64        1.95046  -0.00004  -0.00058   0.00012  -0.00046   1.95001
   A65        1.89487  -0.00004   0.00112  -0.00057   0.00055   1.89543
   A66        1.91848   0.00003  -0.00117   0.00013  -0.00104   1.91743
   A67        1.90960   0.00004  -0.00074   0.00028  -0.00046   1.90914
   A68        1.91529   0.00000   0.00107  -0.00008   0.00099   1.91627
   A69        1.87340   0.00001   0.00033   0.00012   0.00045   1.87385
   A70        2.10205  -0.00004   0.00073   0.00069   0.00142   2.10347
   A71        2.09520  -0.00004  -0.00012  -0.00087  -0.00099   2.09421
   A72        2.08588   0.00008  -0.00059   0.00017  -0.00043   2.08546
   A73        2.10967   0.00001   0.00030  -0.00012   0.00018   2.10985
   A74        2.09250   0.00002  -0.00033   0.00025  -0.00008   2.09242
   A75        2.08092  -0.00003   0.00004  -0.00013  -0.00009   2.08083
   A76        1.93482   0.00001   0.00029  -0.00005   0.00024   1.93506
   A77        1.92211   0.00001   0.00017  -0.00001   0.00015   1.92226
   A78        1.93197   0.00001   0.00018  -0.00001   0.00017   1.93214
   A79        1.89224  -0.00001  -0.00019   0.00001  -0.00018   1.89206
   A80        1.89012  -0.00001  -0.00030   0.00002  -0.00027   1.88984
   A81        1.89140  -0.00001  -0.00017   0.00004  -0.00013   1.89127
   A82        1.93141   0.00000   0.00063  -0.00022   0.00041   1.93182
   A83        1.92085  -0.00001   0.00021  -0.00011   0.00011   1.92095
   A84        1.93496   0.00000   0.00029  -0.00006   0.00023   1.93519
   A85        1.89440   0.00001  -0.00016   0.00010  -0.00006   1.89434
   A86        1.88818  -0.00001  -0.00087   0.00015  -0.00072   1.88746
   A87        1.89294   0.00001  -0.00014   0.00015   0.00001   1.89295
   A88        2.10522  -0.00007   0.00058  -0.00014   0.00044   2.10565
   A89        2.07639  -0.00007   0.00091  -0.00013   0.00078   2.07717
   A90        2.10109   0.00014  -0.00150   0.00035  -0.00114   2.09995
   A91        2.09564  -0.00012   0.00028  -0.00009   0.00019   2.09583
   A92        2.09544  -0.00003   0.00059  -0.00021   0.00038   2.09582
   A93        2.09210   0.00015  -0.00087   0.00030  -0.00057   2.09153
   A94        2.10040   0.00005  -0.00001   0.00018   0.00016   2.10057
   A95        2.09390  -0.00002  -0.00023  -0.00012  -0.00035   2.09355
   A96        2.08888  -0.00002   0.00024  -0.00005   0.00019   2.08907
   A97        2.10068   0.00001   0.00005  -0.00003   0.00002   2.10070
   A98        2.08751   0.00001  -0.00001   0.00005   0.00004   2.08755
   A99        2.09500  -0.00002  -0.00004  -0.00002  -0.00006   2.09494
   A100       2.09608   0.00042   0.00008   0.00098   0.00106   2.09713
   A101       2.10659  -0.00039  -0.00006  -0.00080  -0.00086   2.10573
   A102       2.08050  -0.00004   0.00000  -0.00020  -0.00020   2.08030
   A103       2.10991   0.00003  -0.00011   0.00013   0.00002   2.10992
   A104       2.08883   0.00002  -0.00025  -0.00008  -0.00032   2.08851
   A105       2.08438  -0.00005   0.00036  -0.00004   0.00032   2.08470
   A106       2.08751   0.00012  -0.00014   0.00010  -0.00003   2.08748
   A107       2.10478  -0.00006   0.00002  -0.00008  -0.00006   2.10472
   A108       2.09090  -0.00005   0.00011  -0.00003   0.00009   2.09098
   A109       2.09685   0.00001   0.00002  -0.00007  -0.00005   2.09680
   A110       2.09418   0.00000   0.00033  -0.00009   0.00024   2.09442
   A111       2.09215  -0.00001  -0.00035   0.00016  -0.00019   2.09197
   A112       2.09651  -0.00001  -0.00025   0.00010  -0.00015   2.09636
   A113       2.09248   0.00000   0.00015  -0.00006   0.00009   2.09258
   A114       2.09420   0.00001   0.00010  -0.00005   0.00005   2.09425
   A115       2.09102  -0.00003   0.00015  -0.00006   0.00009   2.09111
   A116       2.09586   0.00001  -0.00006   0.00003  -0.00003   2.09583
   A117       2.09631   0.00002  -0.00009   0.00003  -0.00006   2.09625
   A118       2.04905   0.00006  -0.00055   0.00004  -0.00051   2.04853
   A119       2.09665  -0.00010   0.00092  -0.00012   0.00080   2.09745
   A120       2.13700   0.00004  -0.00029   0.00005  -0.00024   2.13676
   A121       2.08006  -0.00003  -0.00008  -0.00002  -0.00010   2.07997
   A122       2.09797   0.00003   0.00001   0.00017   0.00018   2.09814
   A123       2.10514   0.00000   0.00006  -0.00014  -0.00008   2.10505
   A124       2.06575   0.00000   0.00027   0.00007   0.00033   2.06608
   A125       2.11042   0.00001  -0.00016  -0.00001  -0.00017   2.11025
   A126       2.10702   0.00000  -0.00010  -0.00006  -0.00016   2.10685
   A127       2.07688   0.00001  -0.00019  -0.00005  -0.00024   2.07664
   A128       2.10616  -0.00020  -0.00056  -0.00168  -0.00224   2.10392
   A129       2.09991   0.00019   0.00077   0.00174   0.00251   2.10242
   A130       2.14237   0.00004  -0.00015  -0.00001  -0.00016   2.14222
   A131       2.03393  -0.00004   0.00049  -0.00020   0.00029   2.03422
   A132       2.10687  -0.00001  -0.00034   0.00021  -0.00013   2.10673
   A133       1.82487   0.00006   0.00020  -0.00004   0.00016   1.82503
   A134       1.81980   0.00004   0.00008  -0.00012  -0.00004   1.81976
   A135       1.99528  -0.00015  -0.00085  -0.00071  -0.00156   1.99373
   A136       1.82245   0.00002  -0.00052   0.00008  -0.00044   1.82201
   A137       1.99916   0.00002   0.00055   0.00074   0.00129   2.00045
   A138       1.98234   0.00002   0.00050   0.00004   0.00054   1.98288
    D1        2.62276  -0.00008  -0.00734  -0.00559  -0.01293   2.60983
    D2       -0.66077  -0.00007  -0.00548  -0.00937  -0.01484  -0.67561
    D3        0.31693  -0.00003  -0.00658  -0.00610  -0.01268   0.30425
    D4       -2.96660  -0.00002  -0.00472  -0.00987  -0.01459  -2.98119
    D5       -1.66260  -0.00013  -0.00533  -0.00645  -0.01178  -1.67438
    D6        1.33705  -0.00012  -0.00346  -0.01023  -0.01369   1.32336
    D7        1.21432   0.00004  -0.00293  -0.00231  -0.00524   1.20908
    D8       -1.89445   0.00007  -0.00562  -0.00124  -0.00686  -1.90131
    D9       -2.89916  -0.00019  -0.00224  -0.00374  -0.00599  -2.90515
   D10        0.27525  -0.00015  -0.00494  -0.00267  -0.00761   0.26764
   D11       -0.82357   0.00007  -0.00362  -0.00240  -0.00602  -0.82958
   D12        2.35084   0.00010  -0.00631  -0.00133  -0.00764   2.34321
   D13       -0.75239   0.00008  -0.00079   0.00182   0.00103  -0.75136
   D14        1.38290   0.00013  -0.00181   0.00194   0.00013   1.38302
   D15       -2.84287   0.00000  -0.00072   0.00159   0.00087  -2.84200
   D16       -2.87736   0.00006  -0.00132   0.00002  -0.00130  -2.87866
   D17        0.31405  -0.00005  -0.00078  -0.00176  -0.00254   0.31151
   D18       -0.74361   0.00017   0.00127  -0.00365  -0.00238  -0.74599
   D19        2.47866   0.00012   0.00280  -0.00378  -0.00098   2.47768
   D20       -0.87641  -0.00011   0.00615   0.00490   0.01106  -0.86535
   D21        2.27216   0.00005   0.00305   0.00853   0.01158   2.28374
   D22        2.39737  -0.00011   0.00449   0.00851   0.01300   2.41037
   D23       -0.73725   0.00005   0.00138   0.01214   0.01352  -0.72373
   D24       -3.10873   0.00002  -0.00437   0.00090  -0.00347  -3.11220
   D25       -0.00077  -0.00002  -0.00158  -0.00020  -0.00178  -0.00256
   D26       -0.00124   0.00004   0.00128   0.00009   0.00137   0.00013
   D27        3.13381   0.00004   0.00210   0.00026   0.00235   3.13616
   D28        0.75754  -0.00004   0.00267  -0.00076   0.00191   0.75945
   D29       -1.33830  -0.00001   0.00309  -0.00029   0.00280  -1.33549
   D30        2.89782  -0.00003   0.00204  -0.00004   0.00200   2.89981
   D31       -1.32482  -0.00004   0.00250  -0.00085   0.00165  -1.32316
   D32        2.86253  -0.00001   0.00293  -0.00038   0.00255   2.86508
   D33        0.81546  -0.00004   0.00187  -0.00013   0.00174   0.81720
   D34        2.79349   0.00004   0.00280   0.00006   0.00286   2.79635
   D35        0.69766   0.00008   0.00323   0.00052   0.00375   0.70141
   D36       -1.34941   0.00005   0.00217   0.00077   0.00294  -1.34647
   D37        2.93977  -0.00009   0.00967   0.00259   0.01226   2.95203
   D38        0.81613  -0.00004   0.00845   0.00288   0.01134   0.82747
   D39       -1.20272  -0.00005   0.00804   0.00276   0.01080  -1.19192
   D40       -1.21038   0.00000   0.00940   0.00284   0.01224  -1.19814
   D41        2.94916   0.00005   0.00818   0.00313   0.01132   2.96048
   D42        0.93031   0.00003   0.00777   0.00302   0.01078   0.94110
   D43        0.94942  -0.00003   0.00871   0.00211   0.01082   0.96024
   D44       -1.17422   0.00002   0.00749   0.00241   0.00989  -1.16432
   D45        3.09012   0.00000   0.00708   0.00229   0.00936   3.09948
   D46        0.78834   0.00008  -0.00528  -0.00108  -0.00636   0.78198
   D47        2.91703   0.00009  -0.00486  -0.00150  -0.00636   2.91067
   D48       -1.32685   0.00006  -0.00479  -0.00162  -0.00641  -1.33326
   D49       -1.31569  -0.00004  -0.00527  -0.00161  -0.00688  -1.32257
   D50        0.81301  -0.00003  -0.00485  -0.00204  -0.00688   0.80612
   D51        2.85231  -0.00006  -0.00477  -0.00215  -0.00693   2.84538
   D52        2.79398  -0.00003  -0.00396  -0.00105  -0.00500   2.78898
   D53       -1.36051  -0.00002  -0.00354  -0.00147  -0.00501  -1.36552
   D54        0.67879  -0.00005  -0.00346  -0.00159  -0.00505   0.67374
   D55        2.85821  -0.00002  -0.00194  -0.00046  -0.00239   2.85581
   D56       -0.36487   0.00001  -0.00350  -0.00036  -0.00386  -0.36873
   D57       -1.30965  -0.00003  -0.00219  -0.00100  -0.00319  -1.31283
   D58        1.75046   0.00000  -0.00375  -0.00090  -0.00465   1.74581
   D59        0.73086  -0.00001  -0.00127  -0.00092  -0.00219   0.72867
   D60       -2.49221   0.00002  -0.00283  -0.00082  -0.00365  -2.49587
   D61       -2.96388   0.00007   0.00491   0.00651   0.01142  -2.95246
   D62        1.19038   0.00004   0.00536   0.00682   0.01218   1.20256
   D63       -0.86645   0.00006   0.00520   0.00703   0.01223  -0.85422
   D64       -0.85663  -0.00002   0.00558   0.00611   0.01169  -0.84494
   D65       -2.98555  -0.00004   0.00603   0.00642   0.01245  -2.97310
   D66        1.24081  -0.00003   0.00588   0.00662   0.01250   1.25331
   D67        1.19057   0.00005   0.00593   0.00645   0.01237   1.20294
   D68       -0.93836   0.00003   0.00638   0.00675   0.01313  -0.92523
   D69       -2.99518   0.00004   0.00622   0.00696   0.01318  -2.98200
   D70       -3.13788   0.00000  -0.00518  -0.00443  -0.00961   3.13570
   D71       -1.02104   0.00001  -0.00515  -0.00423  -0.00937  -1.03042
   D72        1.02616  -0.00001  -0.00566  -0.00449  -0.01015   1.01602
   D73        1.03375   0.00003  -0.00549  -0.00402  -0.00951   1.02423
   D74       -3.13260   0.00004  -0.00546  -0.00382  -0.00928   3.14131
   D75       -1.08539   0.00003  -0.00597  -0.00408  -0.01006  -1.09545
   D76       -1.02764  -0.00005  -0.00548  -0.00414  -0.00962  -1.03726
   D77        1.08920  -0.00004  -0.00545  -0.00394  -0.00939   1.07981
   D78        3.13641  -0.00005  -0.00596  -0.00420  -0.01016   3.12624
   D79       -0.15007   0.00014  -0.00141   0.00149   0.00007  -0.14999
   D80        2.97358   0.00013   0.00074   0.00061   0.00135   2.97492
   D81        3.07661   0.00006   0.00020   0.00134   0.00153   3.07815
   D82       -0.08293   0.00005   0.00235   0.00046   0.00281  -0.08012
   D83        0.98888   0.00007   0.00293  -0.00408  -0.00115   0.98773
   D84       -1.19872   0.00017   0.00284  -0.00341  -0.00057  -1.19929
   D85        3.04165   0.00005   0.00101  -0.00312  -0.00211   3.03954
   D86       -2.13513   0.00008   0.00082  -0.00322  -0.00239  -2.13753
   D87        1.96046   0.00019   0.00073  -0.00255  -0.00182   1.95864
   D88       -0.08236   0.00006  -0.00109  -0.00226  -0.00336  -0.08572
   D89        0.13309   0.00001  -0.00002   0.00063   0.00061   0.13370
   D90       -2.95016  -0.00012   0.00057  -0.00145  -0.00088  -2.95105
   D91       -3.02451  -0.00001   0.00189  -0.00015   0.00174  -3.02276
   D92        0.17542  -0.00014   0.00249  -0.00224   0.00025   0.17567
   D93       -1.92847  -0.00002   0.00211   0.00123   0.00333  -1.92513
   D94        1.22852  -0.00002   0.00148   0.00135   0.00282   1.23134
   D95        0.20016  -0.00005   0.00108   0.00077   0.00185   0.20201
   D96       -2.92604  -0.00005   0.00045   0.00089   0.00134  -2.92470
   D97        2.24198   0.00003   0.00131   0.00114   0.00245   2.24442
   D98       -0.88423   0.00003   0.00068   0.00126   0.00194  -0.88229
   D99        1.31409   0.00013  -0.00891  -0.00550  -0.01441   1.29968
   D100      -2.86133   0.00013  -0.00945  -0.00545  -0.01490  -2.87623
   D101      -0.81691   0.00014  -0.00907  -0.00557  -0.01463  -0.83154
   D102      -2.78990  -0.00020  -0.00796  -0.00643  -0.01439  -2.80429
   D103      -0.68214  -0.00020  -0.00850  -0.00638  -0.01488  -0.69702
   D104       1.36228  -0.00019  -0.00811  -0.00649  -0.01461   1.34767
   D105      -0.74230   0.00002  -0.00840  -0.00583  -0.01423  -0.75653
   D106       1.36546   0.00002  -0.00894  -0.00578  -0.01472   1.35074
   D107      -2.87330   0.00003  -0.00855  -0.00590  -0.01445  -2.88775
   D108       1.33303  -0.00001   0.00253  -0.00460  -0.00207   1.33097
   D109      -1.79719  -0.00007   0.00082  -0.00371  -0.00289  -1.80008
   D110      -0.86892   0.00006   0.00330  -0.00420  -0.00090  -0.86982
   D111       2.28404   0.00000   0.00159  -0.00331  -0.00172   2.28232
   D112      -2.91008   0.00005   0.00477  -0.00517  -0.00039  -2.91047
   D113       0.24288  -0.00001   0.00307  -0.00428  -0.00121   0.24167
   D114      -1.04370   0.00000  -0.00084  -0.00070  -0.00154  -1.04525
   D115      -3.13779   0.00000  -0.00090  -0.00068  -0.00157  -3.13936
   D116       1.05419   0.00000  -0.00090  -0.00071  -0.00162   1.05257
   D117       3.12855   0.00000  -0.00082  -0.00090  -0.00172   3.12683
   D118       1.03447   0.00000  -0.00088  -0.00087  -0.00175   1.03272
   D119      -1.05674   0.00000  -0.00089  -0.00091  -0.00180  -1.05854
   D120       1.08064   0.00000   0.00000  -0.00089  -0.00090   1.07974
   D121      -1.01344   0.00000  -0.00006  -0.00087  -0.00093  -1.01437
   D122      -3.10466   0.00000  -0.00007  -0.00090  -0.00097  -3.10563
   D123      -0.99936  -0.00002  -0.00666  -0.00322  -0.00988  -1.00924
   D124      -3.09313  -0.00003  -0.00700  -0.00313  -0.01014  -3.10327
   D125       1.09582  -0.00004  -0.00715  -0.00321  -0.01037   1.08546
   D126      -3.09853   0.00002  -0.00721  -0.00277  -0.00998  -3.10850
   D127       1.09089   0.00002  -0.00755  -0.00268  -0.01023   1.08066
   D128      -1.00334   0.00001  -0.00770  -0.00276  -0.01046  -1.01380
   D129       1.13347  -0.00001  -0.00779  -0.00303  -0.01082   1.12265
   D130      -0.96030  -0.00002  -0.00813  -0.00295  -0.01108  -0.97138
   D131      -3.05453  -0.00002  -0.00828  -0.00303  -0.01131  -3.06584
   D132      -3.07308  -0.00015  -0.00300   0.00055  -0.00245  -3.07552
   D133       0.03499   0.00002  -0.00312   0.00346   0.00034   0.03533
   D134       0.05721  -0.00009  -0.00129  -0.00034  -0.00163   0.05557
   D135      -3.11791   0.00008  -0.00141   0.00257   0.00115  -3.11676
   D136       3.11534   0.00010   0.00354   0.00042   0.00396   3.11930
   D137      -0.02376   0.00007   0.00277   0.00087   0.00364  -0.02013
   D138      -0.01499   0.00005   0.00184   0.00130   0.00314  -0.01185
   D139       3.12909   0.00002   0.00107   0.00174   0.00281   3.13190
   D140      -3.12698   0.00001  -0.00044   0.00022  -0.00022  -3.12720
   D141       0.01554   0.00002   0.00029   0.00026   0.00055   0.01609
   D142      -0.00068   0.00001   0.00018   0.00010   0.00029  -0.00039
   D143      -3.14134   0.00002   0.00091   0.00015   0.00106  -3.14028
   D144       3.12804   0.00000   0.00042  -0.00014   0.00027   3.12831
   D145      -0.01510   0.00001  -0.00012   0.00018   0.00006  -0.01504
   D146       0.00158   0.00000  -0.00021  -0.00002  -0.00023   0.00135
   D147      -3.14156   0.00001  -0.00074   0.00029  -0.00044   3.14118
   D148       3.08665   0.00022  -0.00295   0.00226  -0.00069   3.08596
   D149      -0.06181   0.00006   0.00011  -0.00132  -0.00121  -0.06302
   D150      -0.02094   0.00005  -0.00287  -0.00068  -0.00355  -0.02449
   D151       3.11378  -0.00011   0.00019  -0.00426  -0.00407   3.10972
   D152      -0.02238   0.00003  -0.00120  -0.00059  -0.00178  -0.02416
   D153       3.13195  -0.00008  -0.00214  -0.00083  -0.00297   3.12898
   D154       3.11673   0.00006  -0.00042  -0.00103  -0.00146   3.11528
   D155      -0.01212  -0.00004  -0.00137  -0.00127  -0.00265  -0.01477
   D156      -0.00036  -0.00001  -0.00014  -0.00013  -0.00027  -0.00063
   D157       3.14115  -0.00001  -0.00021  -0.00014  -0.00035   3.14080
   D158       3.14031  -0.00002  -0.00087  -0.00018  -0.00105   3.13926
   D159      -0.00137  -0.00002  -0.00094  -0.00018  -0.00112  -0.00249
   D160      -0.00144   0.00000   0.00019  -0.00002   0.00016  -0.00128
   D161       3.14010   0.00000  -0.00024   0.00014  -0.00010   3.14000
   D162      -3.14148  -0.00001   0.00072  -0.00034   0.00038  -3.14110
   D163       0.00006  -0.00001   0.00029  -0.00018   0.00011   0.00018
   D164      -3.12425  -0.00014   0.00359  -0.00156   0.00203  -3.12221
   D165       0.01937  -0.00008   0.00468  -0.00146   0.00322   0.02259
   D166       0.02426   0.00002   0.00051   0.00203   0.00255   0.02681
   D167      -3.11531   0.00008   0.00160   0.00213   0.00373  -3.11158
   D168       0.01745  -0.00006   0.00001  -0.00110  -0.00109   0.01637
   D169      -3.12614  -0.00012  -0.00107  -0.00119  -0.00226  -3.12840
   D170      -3.13685   0.00004   0.00095  -0.00086   0.00010  -3.13675
   D171       0.00274  -0.00002  -0.00013  -0.00095  -0.00108   0.00167
   D172       0.00051   0.00000   0.00012   0.00009   0.00020   0.00071
   D173      -3.14140   0.00000   0.00037   0.00016   0.00053  -3.14088
   D174      -3.14100   0.00000   0.00018   0.00009   0.00028  -3.14072
   D175       0.00028   0.00000   0.00044   0.00017   0.00060   0.00088
   D176       0.00039   0.00000  -0.00014  -0.00001  -0.00015   0.00024
   D177      -3.14089   0.00000  -0.00039  -0.00008  -0.00047  -3.14136
   D178      -3.14115   0.00000   0.00029  -0.00017   0.00012  -3.14104
   D179       0.00076   0.00000   0.00004  -0.00025  -0.00021   0.00055
   D180       3.10492  -0.00004   0.00347  -0.00043   0.00304   3.10796
   D181      -0.04325   0.00000   0.00199   0.00038   0.00237  -0.04088
   D182      -0.00215   0.00000   0.00064   0.00070   0.00134  -0.00081
   D183       3.13287   0.00004  -0.00084   0.00151   0.00067   3.13353
   D184       0.00693   0.00000   0.00063  -0.00105  -0.00043   0.00651
   D185      -3.13627   0.00001  -0.00122   0.00039  -0.00083  -3.13710
   D186      -3.12806  -0.00004   0.00212  -0.00187   0.00025  -3.12781
   D187       0.01192  -0.00003   0.00027  -0.00043  -0.00016   0.01177
   D188      -0.00879   0.00002  -0.00091   0.00095   0.00004  -0.00875
   D189       3.10963   0.00004   0.00000   0.00157   0.00156   3.11120
   D190       3.13441   0.00001   0.00093  -0.00049   0.00044   3.13485
   D191      -0.03035   0.00003   0.00184   0.00013   0.00197  -0.02838
   D192       0.00615  -0.00004  -0.00004  -0.00048  -0.00052   0.00563
   D193      -3.12864  -0.00004  -0.00089  -0.00065  -0.00155  -3.13018
   D194      -3.11236  -0.00005  -0.00093  -0.00105  -0.00198  -3.11434
   D195       0.03605  -0.00005  -0.00178  -0.00123  -0.00301   0.03304
   D196       0.62957   0.00007   0.03120   0.03781   0.06900   0.69857
   D197       2.73511   0.00006   0.03123   0.03777   0.06900   2.80411
   D198      -1.45601   0.00012   0.03135   0.03847   0.06982  -1.38619
   D199      -2.53550   0.00009   0.03211   0.03841   0.07052  -2.46498
   D200      -0.42997   0.00008   0.03214   0.03838   0.07052  -0.35945
   D201       1.66211   0.00014   0.03225   0.03908   0.07133   1.73344
         Item               Value     Threshold  Converged?
 Maximum Force            0.000836     0.000450     NO 
 RMS     Force            0.000129     0.000300     YES
 Maximum Displacement     0.169955     0.001800     NO 
 RMS     Displacement     0.021034     0.001200     NO 
 Predicted change in Energy=-3.168407D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.560413   -2.794019   -1.339363
      2          9           0       -6.482629    1.801064   -1.169009
      3          9           0       -7.270225    0.305709    0.194845
      4          9           0       -5.865361    1.797773    0.910575
      5          8           0        4.234380    1.457750    0.425173
      6          8           0        2.369052   -1.633677   -1.692982
      7          8           0        4.946000    0.084478    1.935426
      8          8           0       -2.053189   -3.731937   -2.253111
      9          8           0       -0.481437   -1.999342   -1.788426
     10          7           0       -1.288988   -3.482279    0.084626
     11          7           0       -3.913804   -2.133086   -0.283279
     12          6           0        3.211076    1.828536   -0.521102
     13          6           0        2.968180    0.723764   -1.549340
     14          6           0        1.946436    2.133764    0.295191
     15          6           0        3.738278    3.095659   -1.211001
     16          6           0        2.916202   -0.633582   -0.933086
     17          6           0        3.469280   -0.896615    0.277923
     18          6           0        0.834133    2.790229   -0.497233
     19          6           0        3.409459   -2.196627    1.020177
     20          6           0        5.193645    3.007088   -1.618258
     21          6           0        4.224195    0.179259    0.939425
     22          6           0        3.961748   -3.366435    0.207560
     23          6           0        2.008791   -2.470563    1.490332
     24          6           0       -0.246577    3.289750    0.399138
     25          6           0        5.643906    4.276516   -2.294974
     26          6           0        5.466477   -3.330306    0.129321
     27          6           0        1.034012   -2.915289    0.594257
     28          6           0        1.669501   -2.268293    2.832575
     29          6           0       -1.503941    2.678217    0.417350
     30          6           0       -0.012645    4.397539    1.224651
     31          6           0       -0.298012   -3.096985    1.014385
     32          6           0        0.364157   -2.496316    3.265331
     33          6           0       -0.624405   -2.898245    2.372570
     34          6           0       -2.512784    3.165551    1.248153
     35          6           0       -1.020720    4.882442    2.054671
     36          6           0       -2.273178    4.267219    2.067872
     37          6           0       -2.856455   -1.667935   -0.993940
     38          6           0       -2.795757   -0.352448   -1.478630
     39          6           0       -3.862557    0.518661   -1.224467
     40          6           0       -4.945068    0.042578   -0.488669
     41          6           0       -4.930878   -1.297329   -0.038099
     42          6           0       -6.113215    0.958484   -0.149882
     43          1           0        3.797993    0.723832   -2.309666
     44          1           0        2.011599    0.939249   -2.095323
     45          1           0        2.244644    2.805085    1.145842
     46          1           0        1.573997    1.174586    0.742606
     47          1           0        3.103288    3.285830   -2.115813
     48          1           0        3.610499    3.960017   -0.507416
     49          1           0        0.410590    2.059004   -1.236130
     50          1           0        1.241259    3.659364   -1.083010
     51          1           0        4.066349   -2.092795    1.939357
     52          1           0        5.822410    2.816984   -0.707282
     53          1           0        5.347198    2.138094   -2.310597
     54          1           0        3.636903   -4.324553    0.693152
     55          1           0        3.527081   -3.351036   -0.826536
     56          1           0        5.039117    4.474170   -3.212967
     57          1           0        6.717632    4.194429   -2.590971
     58          1           0        5.534081    5.150484   -1.608178
     59          1           0        1.569421   -1.290913   -2.131685
     60          1           0        5.815195   -2.369152   -0.320154
     61          1           0        5.837600   -4.173058   -0.502579
     62          1           0        5.920350   -3.423868    1.145778
     63          1           0        1.316012   -3.095045   -0.458070
     64          1           0        2.432500   -1.926615    3.549317
     65          1           0       -1.700558    1.805893   -0.225777
     66          1           0        0.974715    4.883461    1.215651
     67          1           0        0.107592   -2.346466    4.325371
     68          1           0       -1.651740   -3.061160    2.731202
     69          1           0       -3.501418    2.679786    1.257323
     70          1           0       -0.828236    5.751715    2.700753
     71          1           0       -3.069074    4.650285    2.723072
     72          1           0       -1.912801   -4.172168    0.445268
     73          1           0       -1.914261   -0.010225   -2.046350
     74          1           0       -3.846698    1.556496   -1.595221
     75          1           0       -5.781319   -1.708658    0.539869
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0982084      0.0547551      0.0420682
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2853.3207778115 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440775041503     A.U. after   14 cycles
             Convg  =    0.4374D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000534785   -0.000319657    0.000448325
      2        9           0.000030705    0.000008094   -0.000056982
      3        9          -0.000126617    0.000041390   -0.000034509
      4        9          -0.000037652    0.000063545   -0.000095003
      5        8           0.000126685   -0.000121823    0.000225124
      6        8           0.000278794    0.000085080    0.000382955
      7        8           0.000035271   -0.000248647   -0.000094958
      8        8           0.000275433    0.000078415   -0.000173624
      9        8           0.000100221    0.000036595   -0.000029953
     10        7           0.000107255    0.000052611   -0.000047658
     11        7          -0.000209349    0.000074278   -0.000144470
     12        6          -0.000243921    0.000335711   -0.000144538
     13        6          -0.000082854    0.000066448    0.000059720
     14        6          -0.000000964   -0.000295531    0.000050376
     15        6           0.000083969    0.000236145    0.000143437
     16        6          -0.000001343    0.000187251   -0.000049700
     17        6          -0.000143466   -0.000730075    0.000017987
     18        6          -0.000203003   -0.000139197   -0.000003012
     19        6          -0.000148105    0.001072779    0.000021140
     20        6           0.000088402    0.000016324    0.000045296
     21        6          -0.000080218    0.000102077   -0.000402721
     22        6          -0.000183959   -0.000292881    0.000121460
     23        6           0.000230729   -0.000344855   -0.000104596
     24        6          -0.000222847    0.000003332    0.000121757
     25        6          -0.000033800   -0.000038852   -0.000017706
     26        6          -0.000062912    0.000027894   -0.000024010
     27        6          -0.000063690    0.000020379   -0.000173920
     28        6           0.000033452    0.000035500    0.000263731
     29        6          -0.000000834    0.000043569   -0.000065001
     30        6           0.000044099    0.000091162   -0.000016370
     31        6           0.000138112   -0.000369152    0.000292142
     32        6          -0.000159706   -0.000031808    0.000013786
     33        6           0.000124564    0.000122361   -0.000451567
     34        6           0.000143444   -0.000025587    0.000025081
     35        6           0.000055682    0.000030114   -0.000006549
     36        6          -0.000048643   -0.000076760    0.000065350
     37        6           0.000596514    0.000058622    0.000286148
     38        6          -0.000065969   -0.000258844    0.000097192
     39        6          -0.000004605    0.000149619    0.000100426
     40        6           0.000126004    0.000049898    0.000141663
     41        6          -0.000164820   -0.000088457   -0.000291804
     42        6           0.000024473    0.000124571    0.000032277
     43        1           0.000059167   -0.000053264    0.000018148
     44        1          -0.000011828    0.000039652   -0.000106768
     45        1           0.000032364   -0.000006840   -0.000042726
     46        1          -0.000012771    0.000065723    0.000057506
     47        1           0.000021348    0.000018240    0.000009411
     48        1           0.000024490   -0.000050696    0.000055979
     49        1           0.000103349   -0.000021020   -0.000088507
     50        1           0.000135916    0.000109636    0.000095462
     51        1           0.000027473    0.000031349   -0.000132114
     52        1           0.000028484   -0.000020477    0.000006270
     53        1           0.000050317   -0.000031033    0.000006199
     54        1           0.000089089   -0.000080970    0.000123738
     55        1          -0.000047971    0.000135523   -0.000043592
     56        1           0.000011558    0.000015428    0.000010777
     57        1           0.000013603    0.000002925    0.000011429
     58        1           0.000012607    0.000010786    0.000005178
     59        1          -0.000046048   -0.000135384   -0.000165580
     60        1           0.000061220   -0.000007537   -0.000016233
     61        1           0.000017016   -0.000023430   -0.000001329
     62        1           0.000043259   -0.000005421   -0.000001328
     63        1          -0.000220420    0.000099519   -0.000124683
     64        1          -0.000075247    0.000061286   -0.000091652
     65        1           0.000028485   -0.000017732   -0.000001712
     66        1          -0.000003895   -0.000007677   -0.000020957
     67        1           0.000072033    0.000013140   -0.000010696
     68        1           0.000000115   -0.000002667    0.000011360
     69        1          -0.000112763    0.000009430   -0.000054836
     70        1          -0.000012458   -0.000006714    0.000002563
     71        1           0.000009259   -0.000008998   -0.000004821
     72        1          -0.000069979   -0.000017673    0.000014958
     73        1           0.000009515   -0.000001350   -0.000082738
     74        1          -0.000014519   -0.000017660    0.000023930
     75        1          -0.000042511    0.000072269    0.000010640
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001072779 RMS     0.000160101

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000447364 RMS     0.000106889
 Search for a local minimum.
 Step number  35 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34   35
 DE= -3.51D-05 DEPred=-3.17D-05 R= 1.11D+00
 SS=  1.41D+00  RLast= 1.96D-01 DXNew= 1.1759D+00 5.8878D-01
 Trust test= 1.11D+00 RLast= 1.96D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00067   0.00223   0.00243   0.00298   0.00343
     Eigenvalues ---    0.00375   0.00442   0.00472   0.00493   0.00530
     Eigenvalues ---    0.00622   0.00685   0.00917   0.01193   0.01241
     Eigenvalues ---    0.01410   0.01481   0.01559   0.01577   0.01676
     Eigenvalues ---    0.01723   0.01788   0.01837   0.02006   0.02012
     Eigenvalues ---    0.02145   0.02151   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02158   0.02164   0.02167
     Eigenvalues ---    0.02192   0.02201   0.02222   0.02230   0.02267
     Eigenvalues ---    0.02277   0.02335   0.02421   0.02720   0.03116
     Eigenvalues ---    0.03559   0.03684   0.03788   0.03801   0.03991
     Eigenvalues ---    0.04256   0.04531   0.04781   0.04879   0.04900
     Eigenvalues ---    0.04964   0.04978   0.05191   0.05483   0.05517
     Eigenvalues ---    0.05626   0.05653   0.05659   0.05691   0.05720
     Eigenvalues ---    0.05725   0.06544   0.07425   0.08122   0.08143
     Eigenvalues ---    0.08362   0.08532   0.08610   0.09141   0.09442
     Eigenvalues ---    0.09574   0.10098   0.10341   0.10449   0.10615
     Eigenvalues ---    0.12030   0.12113   0.12301   0.12335   0.12619
     Eigenvalues ---    0.12941   0.13705   0.15520   0.15837   0.15954
     Eigenvalues ---    0.15973   0.15986   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16008   0.16011   0.16016   0.16056   0.16084
     Eigenvalues ---    0.16293   0.16697   0.17341   0.18616   0.18825
     Eigenvalues ---    0.20963   0.21270   0.21394   0.21899   0.21985
     Eigenvalues ---    0.22042   0.22149   0.22163   0.22234   0.22407
     Eigenvalues ---    0.22735   0.23156   0.23457   0.23519   0.23630
     Eigenvalues ---    0.23770   0.23892   0.24621   0.24652   0.24774
     Eigenvalues ---    0.24953   0.25046   0.25296   0.25380   0.25644
     Eigenvalues ---    0.26375   0.27648   0.27837   0.28565   0.28917
     Eigenvalues ---    0.29485   0.29757   0.30056   0.30211   0.30290
     Eigenvalues ---    0.30925   0.31394   0.31681   0.32689   0.33054
     Eigenvalues ---    0.33521   0.33699   0.33869   0.33903   0.33957
     Eigenvalues ---    0.34006   0.34078   0.34119   0.34161   0.34215
     Eigenvalues ---    0.34254   0.34265   0.34269   0.34271   0.34284
     Eigenvalues ---    0.34337   0.34346   0.34529   0.34823   0.34881
     Eigenvalues ---    0.35043   0.35182   0.35191   0.35198   0.35259
     Eigenvalues ---    0.35269   0.35274   0.35336   0.35387   0.35522
     Eigenvalues ---    0.35633   0.36133   0.36559   0.37530   0.38112
     Eigenvalues ---    0.40052   0.41450   0.42391   0.42471   0.42788
     Eigenvalues ---    0.43681   0.44116   0.45181   0.45804   0.46245
     Eigenvalues ---    0.46324   0.46472   0.46533   0.46594   0.46903
     Eigenvalues ---    0.47498   0.47582   0.48380   0.50038   0.50770
     Eigenvalues ---    0.51511   0.51702   0.52143   0.52910   0.54027
     Eigenvalues ---    0.57926   0.59031   0.65379   0.73517   0.80320
     Eigenvalues ---    0.90833   0.94912   0.97808   1.333911000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-7.71705369D-06.
 DIIS coeffs:      1.12633      0.31583     -0.55777      0.03082      0.08479
 Iteration  1 RMS(Cart)=  0.01499993 RMS(Int)=  0.00006265
 Iteration  2 RMS(Cart)=  0.00008710 RMS(Int)=  0.00000083
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000083
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64390   0.00032   0.00000   0.00003   0.00004   2.64393
    R2        2.67071  -0.00008  -0.00005  -0.00029  -0.00034   2.67037
    R3        3.03248  -0.00024   0.00026  -0.00033  -0.00008   3.03240
    R4        3.30951  -0.00023   0.00022  -0.00036  -0.00013   3.30938
    R5        2.59452   0.00004  -0.00001   0.00013   0.00012   2.59465
    R6        2.59356  -0.00013  -0.00002  -0.00013  -0.00015   2.59341
    R7        2.59822  -0.00008  -0.00003  -0.00002  -0.00005   2.59817
    R8        2.72545  -0.00031  -0.00047  -0.00003  -0.00050   2.72494
    R9        2.60419  -0.00040  -0.00031   0.00018  -0.00013   2.60406
   R10        2.58900   0.00004   0.00019  -0.00029  -0.00010   2.58889
   R11        1.84125   0.00015   0.00008  -0.00001   0.00007   1.84133
   R12        2.33135  -0.00017  -0.00014   0.00018   0.00004   2.33139
   R13        2.66909  -0.00014  -0.00015  -0.00042  -0.00057   2.66852
   R14        1.88514  -0.00006   0.00017  -0.00009   0.00008   1.88522
   R15        2.56292  -0.00045  -0.00005  -0.00011  -0.00015   2.56277
   R16        2.53043  -0.00017  -0.00019   0.00014  -0.00005   2.53038
   R17        2.88874   0.00015   0.00000  -0.00001  -0.00001   2.88874
   R18        2.90232   0.00018  -0.00044   0.00052   0.00009   2.90241
   R19        2.90275  -0.00043  -0.00031  -0.00025  -0.00056   2.90218
   R20        2.81871   0.00003  -0.00040   0.00008  -0.00032   2.81839
   R21        2.12683  -0.00007  -0.00006   0.00002  -0.00004   2.12679
   R22        2.12086   0.00002  -0.00020   0.00005  -0.00015   2.12071
   R23        2.86348  -0.00005  -0.00017   0.00017   0.00000   2.86348
   R24        2.12391  -0.00005  -0.00032   0.00006  -0.00026   2.12365
   R25        2.12030   0.00005  -0.00010   0.00002  -0.00007   2.12023
   R26        2.86079  -0.00018  -0.00016  -0.00015  -0.00030   2.86049
   R27        2.11958  -0.00001  -0.00028   0.00017  -0.00011   2.11947
   R28        2.11993   0.00006  -0.00015  -0.00003  -0.00018   2.11975
   R29        2.56448  -0.00020  -0.00019   0.00037   0.00018   2.56467
   R30        2.83115   0.00025  -0.00005   0.00037   0.00032   2.83148
   R31        2.78052  -0.00015  -0.00007   0.00002  -0.00005   2.78047
   R32        2.81622  -0.00005  -0.00024  -0.00002  -0.00026   2.81596
   R33        2.12125   0.00012  -0.00025   0.00025   0.00000   2.12125
   R34        2.12481  -0.00020   0.00014  -0.00022  -0.00008   2.12474
   R35        2.88691  -0.00030   0.00038  -0.00052  -0.00014   2.88677
   R36        2.83960   0.00012   0.00036  -0.00001   0.00035   2.83995
   R37        2.14397  -0.00012  -0.00004  -0.00015  -0.00019   2.14378
   R38        2.84849   0.00000  -0.00001  -0.00008  -0.00009   2.84841
   R39        2.12236  -0.00001  -0.00006   0.00001  -0.00005   2.12231
   R40        2.11958  -0.00001  -0.00012   0.00009  -0.00003   2.11955
   R41        2.84819  -0.00005  -0.00005  -0.00005  -0.00010   2.84809
   R42        2.12064   0.00008  -0.00035   0.00015  -0.00020   2.12044
   R43        2.11997   0.00000  -0.00029   0.00011  -0.00018   2.11979
   R44        2.63948  -0.00006   0.00008  -0.00029  -0.00021   2.63928
   R45        2.64403   0.00003   0.00013   0.00027   0.00039   2.64442
   R46        2.64242   0.00004  -0.00013   0.00010  -0.00003   2.64239
   R47        2.64790  -0.00009   0.00011  -0.00015  -0.00004   2.64787
   R48        2.11071  -0.00001  -0.00009   0.00005  -0.00003   2.11067
   R49        2.11044  -0.00001  -0.00008   0.00004  -0.00005   2.11040
   R50        2.11072  -0.00001  -0.00007   0.00003  -0.00004   2.11069
   R51        2.11062  -0.00003  -0.00008   0.00004  -0.00004   2.11058
   R52        2.11046  -0.00002  -0.00008   0.00002  -0.00005   2.11041
   R53        2.11104  -0.00002  -0.00003   0.00005   0.00001   2.11105
   R54        2.66164   0.00019  -0.00019  -0.00018  -0.00037   2.66127
   R55        2.08661   0.00017  -0.00005   0.00001  -0.00004   2.08657
   R56        2.63425   0.00004   0.00002  -0.00009  -0.00007   2.63418
   R57        2.08096   0.00000   0.00003  -0.00003   0.00000   2.08096
   R58        2.63581   0.00005  -0.00017   0.00007  -0.00011   2.63570
   R59        2.08146   0.00001   0.00013  -0.00007   0.00006   2.08152
   R60        2.63227   0.00003   0.00003  -0.00006  -0.00003   2.63225
   R61        2.07963   0.00000   0.00000  -0.00001  -0.00002   2.07961
   R62        2.66625  -0.00035  -0.00006  -0.00004  -0.00010   2.66615
   R63        2.62925   0.00020   0.00004   0.00003   0.00007   2.62932
   R64        2.08039  -0.00001  -0.00003   0.00002  -0.00001   2.08037
   R65        2.07919   0.00000  -0.00010   0.00004  -0.00006   2.07913
   R66        2.63413   0.00006   0.00003   0.00000   0.00003   2.63416
   R67        2.08166  -0.00011   0.00016  -0.00011   0.00005   2.08171
   R68        2.63705  -0.00001   0.00008  -0.00010  -0.00002   2.63703
   R69        2.07879   0.00001  -0.00005   0.00001  -0.00004   2.07875
   R70        2.07825   0.00001  -0.00001  -0.00003  -0.00003   2.07822
   R71        2.65176   0.00008  -0.00014   0.00006  -0.00009   2.65167
   R72        2.64662  -0.00029   0.00000  -0.00010  -0.00010   2.64653
   R73        2.08424   0.00004  -0.00007   0.00008   0.00001   2.08425
   R74        2.63201  -0.00018  -0.00011   0.00017   0.00006   2.63206
   R75        2.08283   0.00001  -0.00013   0.00004  -0.00009   2.08274
   R76        2.67152  -0.00022  -0.00012  -0.00014  -0.00026   2.67126
   R77        2.87724  -0.00028  -0.00020   0.00001  -0.00019   2.87706
   R78        2.09281  -0.00004  -0.00007   0.00006  -0.00001   2.09280
    A1        2.02453  -0.00001  -0.00104   0.00024  -0.00080   2.02373
    A2        1.93007   0.00003   0.00050   0.00019   0.00068   1.93076
    A3        1.87466  -0.00019   0.00131   0.00026   0.00157   1.87624
    A4        1.97577   0.00002   0.00016   0.00033   0.00049   1.97626
    A5        1.84015   0.00015   0.00042   0.00044   0.00086   1.84100
    A6        1.79869  -0.00002  -0.00132  -0.00169  -0.00300   1.79569
    A7        2.06929  -0.00001  -0.00007   0.00069   0.00062   2.06991
    A8        1.89726  -0.00012  -0.00033  -0.00012  -0.00046   1.89680
    A9        2.19668  -0.00002   0.00046   0.00020   0.00065   2.19733
   A10        2.10790   0.00004  -0.00043  -0.00035  -0.00078   2.10712
   A11        1.97079  -0.00001   0.00011   0.00002   0.00013   1.97092
   A12        2.06467  -0.00012   0.00007  -0.00003   0.00004   2.06471
   A13        1.94794   0.00002   0.00049   0.00036   0.00084   1.94878
   A14        1.86148  -0.00008   0.00008   0.00015   0.00023   1.86171
   A15        1.83718  -0.00001   0.00022  -0.00063  -0.00041   1.83677
   A16        1.95013   0.00025  -0.00086   0.00056  -0.00030   1.94983
   A17        1.92687  -0.00003   0.00001  -0.00041  -0.00040   1.92647
   A18        1.93626  -0.00017   0.00014  -0.00007   0.00007   1.93633
   A19        1.96633  -0.00002  -0.00049   0.00021  -0.00028   1.96604
   A20        1.91475   0.00003   0.00043  -0.00043   0.00000   1.91475
   A21        1.90064   0.00003  -0.00005   0.00013   0.00008   1.90073
   A22        1.88059  -0.00004  -0.00004  -0.00017  -0.00022   1.88037
   A23        1.92411   0.00005   0.00002   0.00045   0.00048   1.92459
   A24        1.87524  -0.00005   0.00016  -0.00021  -0.00005   1.87519
   A25        1.99609   0.00007  -0.00062   0.00022  -0.00041   1.99568
   A26        1.87811  -0.00004   0.00020  -0.00015   0.00005   1.87816
   A27        1.89164  -0.00002   0.00006  -0.00007  -0.00002   1.89163
   A28        1.90901  -0.00011   0.00067  -0.00025   0.00043   1.90943
   A29        1.91264   0.00010  -0.00025   0.00037   0.00012   1.91276
   A30        1.87222   0.00000  -0.00002  -0.00015  -0.00016   1.87206
   A31        1.98506  -0.00015  -0.00033  -0.00038  -0.00071   1.98435
   A32        1.88375   0.00003   0.00001   0.00025   0.00026   1.88401
   A33        1.89105   0.00001   0.00005  -0.00008  -0.00003   1.89102
   A34        1.91469   0.00005   0.00016   0.00021   0.00037   1.91506
   A35        1.90002   0.00008   0.00016  -0.00001   0.00015   1.90016
   A36        1.88685  -0.00002  -0.00004   0.00003  -0.00001   1.88684
   A37        2.03648   0.00024   0.00000   0.00047   0.00047   2.03696
   A38        2.11324  -0.00007   0.00003  -0.00047  -0.00044   2.11281
   A39        2.13041  -0.00016  -0.00006  -0.00001  -0.00008   2.13034
   A40        2.20685  -0.00036  -0.00037  -0.00023  -0.00061   2.20625
   A41        2.05846   0.00010   0.00021   0.00009   0.00029   2.05876
   A42        2.01776   0.00026   0.00018   0.00013   0.00031   2.01807
   A43        1.94226  -0.00009   0.00007   0.00027   0.00034   1.94261
   A44        1.91664   0.00014  -0.00052   0.00037  -0.00015   1.91649
   A45        1.91934  -0.00006   0.00029  -0.00028   0.00001   1.91935
   A46        1.91840   0.00001  -0.00017   0.00004  -0.00013   1.91827
   A47        1.89318   0.00002   0.00013  -0.00035  -0.00022   1.89296
   A48        1.87258  -0.00003   0.00022  -0.00007   0.00014   1.87272
   A49        1.96761   0.00030  -0.00029  -0.00011  -0.00040   1.96720
   A50        1.92882  -0.00031  -0.00006   0.00012   0.00006   1.92888
   A51        1.87429   0.00004   0.00052   0.00002   0.00054   1.87483
   A52        1.94316  -0.00009   0.00003  -0.00012  -0.00009   1.94307
   A53        1.86682  -0.00016  -0.00072   0.00013  -0.00059   1.86623
   A54        1.87852   0.00023   0.00057  -0.00003   0.00054   1.87906
   A55        1.93764   0.00002   0.00000   0.00008   0.00007   1.93771
   A56        1.90700  -0.00002   0.00004  -0.00017  -0.00013   1.90687
   A57        1.92090  -0.00004   0.00023  -0.00015   0.00009   1.92098
   A58        1.91714   0.00001   0.00006   0.00004   0.00010   1.91724
   A59        1.91183   0.00002   0.00002   0.00022   0.00024   1.91207
   A60        1.86804   0.00002  -0.00036  -0.00002  -0.00038   1.86767
   A61        1.94789  -0.00024   0.00028  -0.00020   0.00008   1.94797
   A62        2.11108   0.00011   0.00002   0.00011   0.00013   2.11121
   A63        2.22303   0.00014  -0.00023   0.00011  -0.00012   2.22290
   A64        1.95001   0.00007  -0.00018   0.00022   0.00004   1.95004
   A65        1.89543  -0.00017   0.00009  -0.00049  -0.00040   1.89503
   A66        1.91743   0.00013  -0.00018  -0.00009  -0.00027   1.91717
   A67        1.90914   0.00008  -0.00015   0.00010  -0.00004   1.90910
   A68        1.91627  -0.00014   0.00028  -0.00004   0.00024   1.91651
   A69        1.87385   0.00002   0.00014   0.00030   0.00044   1.87429
   A70        2.10347  -0.00042   0.00040   0.00008   0.00047   2.10395
   A71        2.09421   0.00027  -0.00024  -0.00022  -0.00046   2.09375
   A72        2.08546   0.00015  -0.00014   0.00014   0.00000   2.08546
   A73        2.10985   0.00001   0.00010  -0.00016  -0.00005   2.10979
   A74        2.09242   0.00000  -0.00010   0.00024   0.00014   2.09256
   A75        2.08083   0.00000   0.00000  -0.00010  -0.00010   2.08073
   A76        1.93506  -0.00002   0.00011  -0.00003   0.00008   1.93515
   A77        1.92226  -0.00001   0.00009  -0.00004   0.00005   1.92231
   A78        1.93214  -0.00001   0.00010  -0.00007   0.00003   1.93217
   A79        1.89206   0.00002  -0.00009   0.00005  -0.00004   1.89201
   A80        1.88984   0.00002  -0.00015   0.00005  -0.00010   1.88975
   A81        1.89127   0.00001  -0.00008   0.00005  -0.00003   1.89124
   A82        1.93182  -0.00006   0.00024  -0.00009   0.00015   1.93196
   A83        1.92095  -0.00002   0.00008  -0.00008   0.00000   1.92095
   A84        1.93519  -0.00003   0.00009   0.00004   0.00013   1.93532
   A85        1.89434   0.00003  -0.00006  -0.00002  -0.00008   1.89427
   A86        1.88746   0.00006  -0.00036   0.00011  -0.00025   1.88721
   A87        1.89295   0.00003   0.00000   0.00004   0.00005   1.89300
   A88        2.10565  -0.00008   0.00013  -0.00010   0.00003   2.10568
   A89        2.07717  -0.00018   0.00017  -0.00009   0.00008   2.07725
   A90        2.09995   0.00026  -0.00026   0.00017  -0.00009   2.09986
   A91        2.09583  -0.00016   0.00001  -0.00009  -0.00008   2.09575
   A92        2.09582  -0.00006   0.00000  -0.00011  -0.00011   2.09571
   A93        2.09153   0.00022  -0.00001   0.00021   0.00019   2.09172
   A94        2.10057  -0.00001   0.00002   0.00009   0.00011   2.10068
   A95        2.09355   0.00004  -0.00007   0.00002  -0.00005   2.09350
   A96        2.08907  -0.00003   0.00005  -0.00011  -0.00006   2.08901
   A97        2.10070   0.00002   0.00002   0.00002   0.00004   2.10074
   A98        2.08755  -0.00002   0.00001  -0.00003  -0.00002   2.08752
   A99        2.09494   0.00000  -0.00003   0.00001  -0.00002   2.09492
   A100       2.09713   0.00001   0.00031  -0.00013   0.00018   2.09732
   A101       2.10573  -0.00003  -0.00030   0.00006  -0.00024   2.10549
   A102       2.08030   0.00001  -0.00001   0.00007   0.00006   2.08036
   A103       2.10992   0.00002  -0.00001  -0.00010  -0.00011   2.10981
   A104       2.08851   0.00006   0.00001   0.00019   0.00020   2.08870
   A105       2.08470  -0.00008   0.00001  -0.00008  -0.00008   2.08462
   A106       2.08748   0.00005   0.00001   0.00006   0.00006   2.08754
   A107       2.10472  -0.00002   0.00005   0.00009   0.00014   2.10486
   A108       2.09098  -0.00004  -0.00006  -0.00015  -0.00021   2.09078
   A109       2.09680   0.00001   0.00005  -0.00007  -0.00002   2.09678
   A110       2.09442  -0.00004   0.00014  -0.00017  -0.00003   2.09439
   A111       2.09197   0.00003  -0.00019   0.00024   0.00005   2.09202
   A112       2.09636   0.00003  -0.00010   0.00013   0.00003   2.09639
   A113       2.09258  -0.00002   0.00005  -0.00008  -0.00003   2.09255
   A114       2.09425  -0.00001   0.00006  -0.00006   0.00000   2.09425
   A115       2.09111  -0.00005   0.00001  -0.00007  -0.00005   2.09106
   A116       2.09583   0.00002  -0.00003   0.00005   0.00001   2.09584
   A117       2.09625   0.00003   0.00002   0.00002   0.00004   2.09629
   A118       2.04853  -0.00007  -0.00018  -0.00005  -0.00023   2.04830
   A119       2.09745  -0.00007   0.00022  -0.00004   0.00019   2.09764
   A120       2.13676   0.00013  -0.00004   0.00016   0.00011   2.13688
   A121       2.07997  -0.00006  -0.00007  -0.00015  -0.00022   2.07974
   A122       2.09814   0.00005   0.00008   0.00001   0.00010   2.09824
   A123       2.10505   0.00002  -0.00001   0.00014   0.00013   2.10518
   A124       2.06608  -0.00006   0.00011   0.00006   0.00017   2.06625
   A125       2.11025   0.00004  -0.00008   0.00004  -0.00004   2.11021
   A126       2.10685   0.00002  -0.00002  -0.00011  -0.00013   2.10672
   A127       2.07664   0.00005  -0.00010   0.00003  -0.00007   2.07657
   A128       2.10392  -0.00016  -0.00052  -0.00094  -0.00146   2.10246
   A129       2.10242   0.00012   0.00064   0.00092   0.00155   2.10397
   A130       2.14222   0.00007   0.00004  -0.00007  -0.00003   2.14219
   A131       2.03422  -0.00011   0.00007  -0.00012  -0.00005   2.03417
   A132       2.10673   0.00004  -0.00011   0.00019   0.00009   2.10682
   A133       1.82503   0.00002   0.00014  -0.00017  -0.00004   1.82500
   A134       1.81976   0.00005   0.00000  -0.00007  -0.00007   1.81970
   A135       1.99373  -0.00003  -0.00057  -0.00028  -0.00085   1.99288
   A136       1.82201   0.00009  -0.00010   0.00008  -0.00002   1.82199
   A137       2.00045  -0.00002   0.00030   0.00032   0.00062   2.00108
   A138       1.98288  -0.00008   0.00024   0.00009   0.00033   1.98321
    D1        2.60983   0.00000  -0.00459  -0.00323  -0.00782   2.60201
    D2       -0.67561   0.00002  -0.00339  -0.00441  -0.00779  -0.68341
    D3        0.30425  -0.00004  -0.00373  -0.00403  -0.00776   0.29649
    D4       -2.98119  -0.00002  -0.00253  -0.00521  -0.00774  -2.98893
    D5       -1.67438  -0.00022  -0.00355  -0.00373  -0.00728  -1.68166
    D6        1.32336  -0.00020  -0.00235  -0.00491  -0.00725   1.31611
    D7        1.20908  -0.00007  -0.00485  -0.00536  -0.01022   1.19887
    D8       -1.90131  -0.00004  -0.00513  -0.00780  -0.01293  -1.91425
    D9       -2.90515  -0.00009  -0.00512  -0.00469  -0.00981  -2.91496
   D10        0.26764  -0.00006  -0.00540  -0.00713  -0.01253   0.25511
   D11       -0.82958  -0.00001  -0.00535  -0.00489  -0.01024  -0.83982
   D12        2.34321   0.00002  -0.00562  -0.00733  -0.01295   2.33025
   D13       -0.75136   0.00004   0.00079   0.00253   0.00333  -0.74804
   D14        1.38302   0.00031   0.00008   0.00353   0.00362   1.38664
   D15       -2.84200   0.00007   0.00038   0.00322   0.00361  -2.83840
   D16       -2.87866   0.00005   0.00013  -0.00125  -0.00111  -2.87978
   D17        0.31151   0.00005  -0.00123  -0.00152  -0.00275   0.30876
   D18       -0.74599   0.00015   0.00079   0.00833   0.00912  -0.73687
   D19        2.47768   0.00010   0.00107   0.00862   0.00969   2.48736
   D20       -0.86535  -0.00012   0.00255   0.00516   0.00771  -0.85764
   D21        2.28374  -0.00002   0.00184   0.00507   0.00691   2.29065
   D22        2.41037  -0.00014   0.00147   0.00629   0.00776   2.41813
   D23       -0.72373  -0.00004   0.00076   0.00620   0.00696  -0.71677
   D24       -3.11220   0.00008  -0.00156  -0.00042  -0.00197  -3.11417
   D25       -0.00256   0.00004  -0.00127   0.00208   0.00081  -0.00175
   D26        0.00013  -0.00002   0.00134  -0.00189  -0.00054  -0.00041
   D27        3.13616  -0.00001   0.00130  -0.00001   0.00129   3.13745
   D28        0.75945  -0.00004   0.00070  -0.00086  -0.00016   0.75929
   D29       -1.33549   0.00001   0.00078  -0.00048   0.00030  -1.33519
   D30        2.89981   0.00003   0.00037  -0.00005   0.00032   2.90013
   D31       -1.32316  -0.00012   0.00085  -0.00167  -0.00082  -1.32398
   D32        2.86508  -0.00008   0.00092  -0.00129  -0.00036   2.86472
   D33        0.81720  -0.00005   0.00052  -0.00086  -0.00034   0.81686
   D34        2.79635  -0.00006   0.00128  -0.00168  -0.00040   2.79595
   D35        0.70141  -0.00002   0.00135  -0.00129   0.00006   0.70147
   D36       -1.34647   0.00001   0.00095  -0.00087   0.00008  -1.34639
   D37        2.95203  -0.00023   0.00409  -0.00225   0.00184   2.95387
   D38        0.82747  -0.00010   0.00349  -0.00197   0.00152   0.82899
   D39       -1.19192  -0.00007   0.00338  -0.00168   0.00170  -1.19022
   D40       -1.19814  -0.00011   0.00423  -0.00137   0.00285  -1.19529
   D41        2.96048   0.00002   0.00363  -0.00109   0.00254   2.96302
   D42        0.94110   0.00005   0.00351  -0.00080   0.00271   0.94381
   D43        0.96024  -0.00009   0.00372  -0.00156   0.00216   0.96240
   D44       -1.16432   0.00004   0.00312  -0.00127   0.00185  -1.16248
   D45        3.09948   0.00007   0.00301  -0.00099   0.00202   3.10150
   D46        0.78198   0.00007  -0.00177  -0.00196  -0.00373   0.77825
   D47        2.91067   0.00005  -0.00177  -0.00177  -0.00354   2.90713
   D48       -1.33326   0.00006  -0.00178  -0.00165  -0.00343  -1.33669
   D49       -1.32257   0.00007  -0.00248  -0.00180  -0.00428  -1.32684
   D50        0.80612   0.00005  -0.00248  -0.00160  -0.00409   0.80204
   D51        2.84538   0.00006  -0.00250  -0.00148  -0.00398   2.84140
   D52        2.78898  -0.00011  -0.00148  -0.00217  -0.00365   2.78533
   D53       -1.36552  -0.00013  -0.00149  -0.00197  -0.00346  -1.36898
   D54        0.67374  -0.00012  -0.00150  -0.00185  -0.00335   0.67039
   D55        2.85581  -0.00004  -0.00162  -0.00177  -0.00340   2.85242
   D56       -0.36873   0.00001  -0.00190  -0.00209  -0.00399  -0.37272
   D57       -1.31283  -0.00005  -0.00142  -0.00230  -0.00372  -1.31655
   D58        1.74581   0.00000  -0.00170  -0.00261  -0.00431   1.74150
   D59        0.72867  -0.00011  -0.00124  -0.00241  -0.00365   0.72502
   D60       -2.49587  -0.00005  -0.00152  -0.00272  -0.00424  -2.50011
   D61       -2.95246   0.00013   0.00199   0.00280   0.00479  -2.94767
   D62        1.20256   0.00008   0.00252   0.00231   0.00483   1.20739
   D63       -0.85422   0.00006   0.00239   0.00235   0.00474  -0.84947
   D64       -0.84494   0.00004   0.00232   0.00257   0.00489  -0.84004
   D65       -2.97310  -0.00001   0.00285   0.00209   0.00493  -2.96817
   D66        1.25331  -0.00003   0.00272   0.00213   0.00484   1.25815
   D67        1.20294   0.00004   0.00254   0.00246   0.00501   1.20795
   D68       -0.92523  -0.00001   0.00307   0.00198   0.00505  -0.92018
   D69       -2.98200  -0.00003   0.00294   0.00202   0.00496  -2.97704
   D70        3.13570   0.00001  -0.00246  -0.00154  -0.00401   3.13169
   D71       -1.03042   0.00001  -0.00236  -0.00156  -0.00393  -1.03434
   D72        1.01602  -0.00001  -0.00264  -0.00177  -0.00441   1.01160
   D73        1.02423   0.00003  -0.00237  -0.00176  -0.00412   1.02011
   D74        3.14131   0.00004  -0.00227  -0.00177  -0.00404   3.13726
   D75       -1.09545   0.00002  -0.00255  -0.00198  -0.00453  -1.09998
   D76       -1.03726  -0.00002  -0.00250  -0.00191  -0.00441  -1.04167
   D77        1.07981  -0.00002  -0.00241  -0.00192  -0.00433   1.07548
   D78        3.12624  -0.00003  -0.00269  -0.00213  -0.00482   3.12143
   D79       -0.14999   0.00023   0.00075   0.00385   0.00460  -0.14539
   D80        2.97492   0.00016   0.00156   0.00291   0.00448   2.97940
   D81        3.07815   0.00016   0.00105   0.00413   0.00518   3.08332
   D82       -0.08012   0.00009   0.00186   0.00319   0.00505  -0.07507
   D83        0.98773   0.00007   0.00087  -0.00105  -0.00018   0.98755
   D84       -1.19929   0.00020   0.00110  -0.00090   0.00020  -1.19909
   D85        3.03954   0.00007   0.00015  -0.00094  -0.00079   3.03875
   D86       -2.13753   0.00014   0.00008  -0.00014  -0.00006  -2.13759
   D87        1.95864   0.00027   0.00031   0.00001   0.00032   1.95896
   D88       -0.08572   0.00014  -0.00065  -0.00003  -0.00067  -0.08639
   D89        0.13370  -0.00007  -0.00019  -0.00138  -0.00156   0.13214
   D90       -2.95105  -0.00006  -0.00180  -0.00168  -0.00348  -2.95453
   D91       -3.02276  -0.00014   0.00053  -0.00221  -0.00168  -3.02445
   D92        0.17567  -0.00013  -0.00108  -0.00252  -0.00360   0.17207
   D93       -1.92513  -0.00014  -0.00021  -0.00582  -0.00603  -1.93116
   D94        1.23134  -0.00011  -0.00068  -0.00462  -0.00529   1.22604
   D95        0.20201  -0.00001  -0.00094  -0.00515  -0.00609   0.19593
   D96       -2.92470   0.00002  -0.00141  -0.00394  -0.00535  -2.93005
   D97        2.24442  -0.00003  -0.00070  -0.00541  -0.00611   2.23831
   D98       -0.88229   0.00000  -0.00117  -0.00421  -0.00538  -0.88766
   D99        1.29968   0.00011  -0.00319  -0.00234  -0.00553   1.29415
   D100      -2.87623   0.00014  -0.00343  -0.00239  -0.00582  -2.88205
   D101      -0.83154   0.00014  -0.00330  -0.00237  -0.00567  -0.83721
   D102      -2.80429  -0.00015  -0.00348  -0.00236  -0.00583  -2.81013
   D103      -0.69702  -0.00011  -0.00371  -0.00241  -0.00613  -0.70315
   D104       1.34767  -0.00011  -0.00359  -0.00239  -0.00598   1.34170
   D105      -0.75653  -0.00001  -0.00320  -0.00238  -0.00559  -0.76212
   D106       1.35074   0.00003  -0.00344  -0.00244  -0.00588   1.34486
   D107      -2.88775   0.00002  -0.00331  -0.00241  -0.00573  -2.89348
   D108       1.33097   0.00002  -0.00033  -0.00096  -0.00129   1.32968
   D109      -1.80008  -0.00004  -0.00169  -0.00135  -0.00304  -1.80311
   D110      -0.86982  -0.00007   0.00008  -0.00082  -0.00073  -0.87056
   D111       2.28232  -0.00013  -0.00128  -0.00120  -0.00248   2.27983
   D112      -2.91047   0.00004   0.00059  -0.00089  -0.00029  -2.91077
   D113       0.24167  -0.00003  -0.00077  -0.00127  -0.00204   0.23963
   D114      -1.04525   0.00000  -0.00030  -0.00049  -0.00079  -1.04604
   D115      -3.13936   0.00000  -0.00032  -0.00051  -0.00082  -3.14018
   D116       1.05257   0.00000  -0.00034  -0.00049  -0.00083   1.05174
   D117       3.12683   0.00001  -0.00038  -0.00035  -0.00073   3.12610
   D118       1.03272   0.00001  -0.00040  -0.00037  -0.00077   1.03195
   D119      -1.05854   0.00001  -0.00043  -0.00035  -0.00078  -1.05932
   D120       1.07974  -0.00002   0.00001  -0.00048  -0.00047   1.07927
   D121      -1.01437  -0.00002  -0.00001  -0.00050  -0.00051  -1.01488
   D122      -3.10563  -0.00002  -0.00003  -0.00048  -0.00052  -3.10614
   D123      -1.00924  -0.00009  -0.00330  -0.00308  -0.00639  -1.01563
   D124      -3.10327  -0.00007  -0.00343  -0.00295  -0.00638  -3.10965
   D125       1.08546  -0.00007  -0.00354  -0.00298  -0.00652   1.07893
   D126      -3.10850   0.00003  -0.00321  -0.00268  -0.00588  -3.11438
   D127       1.08066   0.00004  -0.00333  -0.00255  -0.00588   1.07477
   D128      -1.01380   0.00004  -0.00344  -0.00258  -0.00602  -1.01983
   D129       1.12265   0.00003  -0.00345  -0.00308  -0.00653   1.11611
   D130      -0.97138   0.00005  -0.00358  -0.00295  -0.00653  -0.97791
   D131      -3.06584   0.00004  -0.00369  -0.00298  -0.00667  -3.07251
   D132      -3.07552  -0.00013  -0.00148  -0.00012  -0.00160  -3.07712
   D133       0.03533  -0.00003  -0.00008  -0.00061  -0.00070   0.03463
   D134       0.05557  -0.00006  -0.00012   0.00026   0.00014   0.05571
   D135      -3.11676   0.00003   0.00127  -0.00023   0.00104  -3.11572
   D136       3.11930   0.00008   0.00181   0.00053   0.00234   3.12165
   D137      -0.02013   0.00005   0.00191   0.00032   0.00223  -0.01790
   D138      -0.01185   0.00001   0.00046   0.00015   0.00061  -0.01124
   D139       3.13190  -0.00001   0.00055  -0.00006   0.00050   3.13240
   D140      -3.12720   0.00004  -0.00037   0.00125   0.00087  -3.12633
   D141       0.01609   0.00001   0.00009   0.00069   0.00078   0.01687
   D142      -0.00039   0.00001   0.00009   0.00005   0.00014  -0.00025
   D143      -3.14028  -0.00002   0.00055  -0.00050   0.00005  -3.14023
   D144       3.12831  -0.00003   0.00042  -0.00093  -0.00051   3.12780
   D145      -0.01504  -0.00001   0.00022  -0.00055  -0.00033  -0.01538
   D146       0.00135   0.00000  -0.00004   0.00026   0.00021   0.00156
   D147       3.14118   0.00002  -0.00025   0.00064   0.00039   3.14157
   D148       3.08596   0.00016  -0.00105  -0.00058  -0.00163   3.08433
   D149      -0.06302   0.00006  -0.00036  -0.00049  -0.00084  -0.06386
   D150      -0.02449   0.00007  -0.00248  -0.00007  -0.00254  -0.02703
   D151       3.10972  -0.00003  -0.00178   0.00002  -0.00176   3.10796
   D152      -0.02416   0.00004  -0.00031  -0.00034  -0.00065  -0.02481
   D153       3.12898  -0.00003  -0.00119  -0.00044  -0.00163   3.12735
   D154       3.11528   0.00006  -0.00040  -0.00014  -0.00054   3.11474
   D155      -0.01477   0.00000  -0.00129  -0.00023  -0.00151  -0.01628
   D156      -0.00063  -0.00002  -0.00014  -0.00028  -0.00042  -0.00105
   D157       3.14080  -0.00004  -0.00005  -0.00076  -0.00081   3.13999
   D158       3.13926   0.00001  -0.00060   0.00027  -0.00033   3.13894
   D159      -0.00249   0.00000  -0.00051  -0.00020  -0.00072  -0.00321
   D160      -0.00128  -0.00001   0.00003  -0.00033  -0.00029  -0.00157
   D161       3.14000   0.00001  -0.00019   0.00007  -0.00012   3.13989
   D162      -3.14110  -0.00003   0.00024  -0.00071  -0.00047  -3.14157
   D163       0.00018  -0.00001   0.00002  -0.00032  -0.00030  -0.00012
   D164      -3.12221  -0.00010   0.00120   0.00039   0.00159  -3.12062
   D165       0.02259  -0.00008   0.00196   0.00023   0.00220   0.02478
   D166       0.02681   0.00000   0.00050   0.00030   0.00080   0.02760
   D167      -3.11158   0.00002   0.00126   0.00014   0.00140  -3.11018
   D168       0.01637  -0.00004  -0.00018   0.00012  -0.00006   0.01631
   D169      -3.12840  -0.00006  -0.00093   0.00027  -0.00066  -3.12906
   D170      -3.13675   0.00002   0.00071   0.00021   0.00092  -3.13583
   D171       0.00167   0.00000  -0.00005   0.00036   0.00032   0.00198
   D172       0.00071   0.00001   0.00013   0.00021   0.00034   0.00105
   D173      -3.14088  -0.00001   0.00032  -0.00008   0.00025  -3.14063
   D174      -3.14072   0.00002   0.00004   0.00069   0.00073  -3.13999
   D175       0.00088   0.00001   0.00024   0.00040   0.00064   0.00152
   D176       0.00024   0.00001  -0.00008   0.00009   0.00002   0.00026
   D177      -3.14136   0.00002  -0.00027   0.00038   0.00011  -3.14125
   D178      -3.14104  -0.00001   0.00015  -0.00031  -0.00016  -3.14120
   D179       0.00055   0.00000  -0.00005  -0.00002  -0.00007   0.00048
   D180       3.10796  -0.00006   0.00095   0.00153   0.00247   3.11043
   D181      -0.04088  -0.00001   0.00097   0.00187   0.00283  -0.03805
   D182      -0.00081  -0.00002   0.00066  -0.00103  -0.00038  -0.00119
   D183       3.13353   0.00003   0.00068  -0.00070  -0.00002   3.13351
   D184       0.00651  -0.00002  -0.00009  -0.00024  -0.00033   0.00617
   D185      -3.13710   0.00001  -0.00013  -0.00096  -0.00109  -3.13819
   D186      -3.12781  -0.00007  -0.00011  -0.00058  -0.00069  -3.12850
   D187       0.01177  -0.00004  -0.00015  -0.00130  -0.00145   0.01031
   D188      -0.00875   0.00003   0.00015   0.00043   0.00058  -0.00817
   D189       3.11120   0.00005   0.00102   0.00101   0.00203   3.11323
   D190       3.13485   0.00000   0.00020   0.00114   0.00134   3.13619
   D191      -0.02838   0.00002   0.00107   0.00173   0.00279  -0.02559
   D192       0.00563  -0.00002  -0.00081   0.00066  -0.00015   0.00548
   D193      -3.13018  -0.00002  -0.00076  -0.00129  -0.00206  -3.13224
   D194      -3.11434  -0.00003  -0.00166   0.00010  -0.00157  -3.11591
   D195       0.03304  -0.00004  -0.00162  -0.00186  -0.00347   0.02957
   D196       0.69857   0.00004   0.01454   0.02243   0.03698   0.73555
   D197       2.80411   0.00002   0.01451   0.02223   0.03675   2.84086
   D198      -1.38619   0.00006   0.01479   0.02267   0.03746  -1.34873
   D199      -2.46498   0.00005   0.01542   0.02302   0.03843  -2.42655
   D200      -0.35945   0.00004   0.01539   0.02282   0.03820  -0.32125
   D201       1.73344   0.00007   0.01566   0.02325   0.03891   1.77235
         Item               Value     Threshold  Converged?
 Maximum Force            0.000447     0.000450     YES
 RMS     Force            0.000107     0.000300     YES
 Maximum Displacement     0.086950     0.001800     NO 
 RMS     Displacement     0.015015     0.001200     NO 
 Predicted change in Energy=-1.423697D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.564043   -2.789293   -1.341228
      2          9           0       -6.506957    1.779094   -1.170652
      3          9           0       -7.267999    0.304078    0.229869
      4          9           0       -5.862228    1.816086    0.900228
      5          8           0        4.235645    1.449334    0.431587
      6          8           0        2.359671   -1.635078   -1.688608
      7          8           0        4.941329    0.073047    1.941902
      8          8           0       -2.052708   -3.725638   -2.258818
      9          8           0       -0.484658   -1.992960   -1.785781
     10          7           0       -1.297111   -3.479399    0.082671
     11          7           0       -3.924780   -2.138004   -0.296389
     12          6           0        3.216685    1.823181   -0.517760
     13          6           0        2.971745    0.719296   -1.546460
     14          6           0        1.950740    2.134244    0.294381
     15          6           0        3.751237    3.087300   -1.206849
     16          6           0        2.912701   -0.637421   -0.929863
     17          6           0        3.465777   -0.903248    0.280646
     18          6           0        0.842886    2.792000   -0.503188
     19          6           0        3.404179   -2.205028    1.019997
     20          6           0        5.208738    2.993219   -1.604528
     21          6           0        4.222219    0.170275    0.944163
     22          6           0        3.954694   -3.373329    0.204151
     23          6           0        2.002946   -2.478360    1.489415
     24          6           0       -0.236031    3.303205    0.388515
     25          6           0        5.665945    4.257475   -2.286150
     26          6           0        5.458944   -3.334742    0.119160
     27          6           0        1.026975   -2.918337    0.592467
     28          6           0        1.665228   -2.282027    2.833153
     29          6           0       -1.499003    2.703298    0.403682
     30          6           0        0.004915    4.410945    1.212040
     31          6           0       -0.304553   -3.100980    1.013106
     32          6           0        0.360403   -2.511969    3.266342
     33          6           0       -0.629267   -2.909165    2.372632
     34          6           0       -2.506466    3.202032    1.229284
     35          6           0       -1.001657    4.907043    2.037229
     36          6           0       -2.259760    4.303411    2.047312
     37          6           0       -2.861690   -1.665852   -0.993586
     38          6           0       -2.794741   -0.344263   -1.460391
     39          6           0       -3.861618    0.525499   -1.202249
     40          6           0       -4.950563    0.041936   -0.480906
     41          6           0       -4.942134   -1.303631   -0.047826
     42          6           0       -6.119354    0.956714   -0.141740
     43          1           0        3.803654    0.715515   -2.304453
     44          1           0        2.017747    0.938842   -2.095179
     45          1           0        2.248636    2.806468    1.144245
     46          1           0        1.574183    1.177312    0.743062
     47          1           0        3.122366    3.277566   -2.115832
     48          1           0        3.621628    3.953269   -0.505737
     49          1           0        0.416050    2.058464   -1.237888
     50          1           0        1.255392    3.655210   -1.093862
     51          1           0        4.061714   -2.105084    1.939026
     52          1           0        5.831328    2.807279   -0.688498
     53          1           0        5.364870    2.119486   -2.290266
     54          1           0        3.633670   -4.331983    0.690986
     55          1           0        3.515134   -3.357784   -0.827769
     56          1           0        5.067881    4.450454   -3.209508
     57          1           0        6.741505    4.171648   -2.574230
     58          1           0        5.552996    5.135996   -1.605730
     59          1           0        1.566273   -1.285560   -2.133340
     60          1           0        5.803974   -2.375562   -0.337270
     61          1           0        5.828955   -4.180342   -0.509529
     62          1           0        5.917540   -3.421481    1.134109
     63          1           0        1.307829   -3.094398   -0.460768
     64          1           0        2.429206   -1.943657    3.550422
     65          1           0       -1.701213    1.831074   -0.237899
     66          1           0        0.996579    4.888037    1.205198
     67          1           0        0.105186   -2.368399    4.327570
     68          1           0       -1.655994   -3.074259    2.731903
     69          1           0       -3.499754    2.725747    1.235402
     70          1           0       -0.803562    5.776123    2.681839
     71          1           0       -3.054502    4.695366    2.698615
     72          1           0       -1.925604   -4.165559    0.442412
     73          1           0       -1.908654    0.003488   -2.017514
     74          1           0       -3.840639    1.568379   -1.558157
     75          1           0       -5.796744   -1.720427    0.519971
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980686      0.0547212      0.0419834
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2852.5043873496 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440793870057     A.U. after   13 cycles
             Convg  =    0.6363D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000393088   -0.000250966    0.000354908
      2        9           0.000028206   -0.000024333   -0.000042543
      3        9          -0.000068377    0.000034780   -0.000030470
      4        9          -0.000083121    0.000068522   -0.000087404
      5        8           0.000079239    0.000015969    0.000359269
      6        8           0.000130509   -0.000034238    0.000236449
      7        8           0.000001264   -0.000246331   -0.000159337
      8        8           0.000239909   -0.000048960   -0.000074313
      9        8           0.000030230   -0.000056157   -0.000080512
     10        7           0.000384434    0.000267915   -0.000104791
     11        7          -0.000141263    0.000129656   -0.000132293
     12        6          -0.000027289    0.000267248   -0.000153023
     13        6          -0.000121486    0.000050153    0.000130908
     14        6           0.000027512   -0.000216696    0.000019143
     15        6           0.000019001    0.000096641    0.000056744
     16        6          -0.000008176    0.000386564    0.000051952
     17        6          -0.000107585   -0.000653182    0.000030976
     18        6          -0.000221126   -0.000084987    0.000004862
     19        6          -0.000061113    0.000793673   -0.000080468
     20        6          -0.000036967    0.000051701   -0.000036860
     21        6           0.000124669    0.000162948   -0.000308237
     22        6          -0.000203182   -0.000324063    0.000143695
     23        6           0.000051014   -0.000205765    0.000195089
     24        6          -0.000190418   -0.000072240    0.000156561
     25        6          -0.000058061   -0.000047249   -0.000034171
     26        6          -0.000103837    0.000056589   -0.000021857
     27        6          -0.000238693    0.000175685   -0.000204086
     28        6           0.000003479    0.000060449    0.000089842
     29        6           0.000028396    0.000079882   -0.000110706
     30        6           0.000021409    0.000083117   -0.000010744
     31        6           0.000148052   -0.000534958    0.000443835
     32        6          -0.000144145    0.000028569   -0.000006501
     33        6           0.000102501    0.000112657   -0.000321407
     34        6           0.000187811   -0.000092995    0.000039195
     35        6           0.000059492    0.000018778   -0.000000383
     36        6          -0.000030941   -0.000065750    0.000047918
     37        6           0.000464486    0.000071632    0.000168286
     38        6          -0.000024366   -0.000310672    0.000036045
     39        6          -0.000052883    0.000158446    0.000069902
     40        6           0.000094551    0.000060092    0.000071032
     41        6          -0.000158743   -0.000149938   -0.000142921
     42        6           0.000029702    0.000069757    0.000028844
     43        1           0.000030184   -0.000045800   -0.000006844
     44        1           0.000012073    0.000000654   -0.000122815
     45        1          -0.000017854   -0.000043180    0.000002369
     46        1           0.000012703    0.000074211    0.000063051
     47        1           0.000015340   -0.000001018   -0.000038989
     48        1          -0.000027923   -0.000123645    0.000065375
     49        1           0.000105036   -0.000014984   -0.000112507
     50        1           0.000121463    0.000098406    0.000064440
     51        1           0.000009872   -0.000074794   -0.000092270
     52        1          -0.000009569   -0.000014021    0.000027264
     53        1           0.000063334   -0.000033364   -0.000021886
     54        1           0.000152267   -0.000033391    0.000130561
     55        1          -0.000028240    0.000179182   -0.000102509
     56        1           0.000023485    0.000014976   -0.000001764
     57        1           0.000001290    0.000017290    0.000007986
     58        1           0.000009315    0.000001015    0.000020356
     59        1           0.000014491   -0.000031174   -0.000125739
     60        1           0.000062582   -0.000028037   -0.000028085
     61        1           0.000021219   -0.000007592   -0.000016729
     62        1           0.000062655    0.000012036    0.000007193
     63        1          -0.000203518    0.000099616   -0.000122837
     64        1          -0.000056761    0.000068925   -0.000091590
     65        1          -0.000003130   -0.000017535    0.000031244
     66        1          -0.000017611   -0.000006528   -0.000014508
     67        1           0.000047031   -0.000022109   -0.000021881
     68        1           0.000012031   -0.000035606    0.000002854
     69        1          -0.000106730    0.000043772   -0.000037736
     70        1          -0.000021194   -0.000015815    0.000014377
     71        1           0.000012577   -0.000016777    0.000000342
     72        1          -0.000081291    0.000038952    0.000035084
     73        1          -0.000005667    0.000001360   -0.000079401
     74        1          -0.000004765   -0.000052859   -0.000005648
     75        1           0.000014301    0.000085889   -0.000021185
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000793673 RMS     0.000144682

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000531056 RMS     0.000093558
 Search for a local minimum.
 Step number  36 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36
 DE= -1.88D-05 DEPred=-1.42D-05 R= 1.32D+00
 SS=  1.41D+00  RLast= 1.09D-01 DXNew= 1.1759D+00 3.2788D-01
 Trust test= 1.32D+00 RLast= 1.09D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00048   0.00230   0.00244   0.00270   0.00343
     Eigenvalues ---    0.00377   0.00452   0.00472   0.00493   0.00522
     Eigenvalues ---    0.00623   0.00718   0.00907   0.01185   0.01241
     Eigenvalues ---    0.01417   0.01469   0.01565   0.01577   0.01674
     Eigenvalues ---    0.01735   0.01814   0.01845   0.01961   0.02020
     Eigenvalues ---    0.02144   0.02152   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02161   0.02164   0.02172
     Eigenvalues ---    0.02186   0.02201   0.02222   0.02251   0.02268
     Eigenvalues ---    0.02311   0.02345   0.02396   0.02745   0.03131
     Eigenvalues ---    0.03569   0.03685   0.03778   0.03795   0.04001
     Eigenvalues ---    0.04212   0.04523   0.04801   0.04877   0.04904
     Eigenvalues ---    0.04964   0.04987   0.05174   0.05486   0.05513
     Eigenvalues ---    0.05629   0.05652   0.05674   0.05690   0.05722
     Eigenvalues ---    0.05736   0.06538   0.07460   0.08130   0.08232
     Eigenvalues ---    0.08360   0.08533   0.08614   0.09146   0.09462
     Eigenvalues ---    0.09595   0.10098   0.10349   0.10477   0.10613
     Eigenvalues ---    0.12003   0.12047   0.12257   0.12299   0.12501
     Eigenvalues ---    0.12939   0.13709   0.15535   0.15823   0.15951
     Eigenvalues ---    0.15966   0.15986   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16006   0.16012   0.16014   0.16057   0.16089
     Eigenvalues ---    0.16306   0.16558   0.17517   0.18563   0.18919
     Eigenvalues ---    0.20739   0.21267   0.21370   0.21898   0.21991
     Eigenvalues ---    0.22056   0.22137   0.22165   0.22343   0.22431
     Eigenvalues ---    0.22725   0.23258   0.23479   0.23518   0.23695
     Eigenvalues ---    0.23731   0.23873   0.24605   0.24633   0.24779
     Eigenvalues ---    0.24951   0.25038   0.25320   0.25604   0.25635
     Eigenvalues ---    0.26488   0.27562   0.27969   0.28586   0.29060
     Eigenvalues ---    0.29484   0.29798   0.30074   0.30214   0.30379
     Eigenvalues ---    0.30921   0.31561   0.31681   0.32803   0.33067
     Eigenvalues ---    0.33418   0.33691   0.33865   0.33904   0.33994
     Eigenvalues ---    0.34034   0.34086   0.34130   0.34170   0.34242
     Eigenvalues ---    0.34257   0.34266   0.34271   0.34280   0.34288
     Eigenvalues ---    0.34342   0.34413   0.34540   0.34666   0.34955
     Eigenvalues ---    0.35083   0.35174   0.35190   0.35213   0.35262
     Eigenvalues ---    0.35270   0.35275   0.35325   0.35513   0.35600
     Eigenvalues ---    0.35700   0.36125   0.36339   0.37517   0.38106
     Eigenvalues ---    0.40185   0.41639   0.42367   0.42471   0.42792
     Eigenvalues ---    0.43766   0.44218   0.45607   0.45826   0.46262
     Eigenvalues ---    0.46365   0.46474   0.46538   0.46608   0.47123
     Eigenvalues ---    0.47485   0.47890   0.48640   0.50245   0.50720
     Eigenvalues ---    0.51505   0.51726   0.52159   0.52874   0.53945
     Eigenvalues ---    0.58016   0.62501   0.66654   0.71645   0.79897
     Eigenvalues ---    0.88731   0.94932   0.97862   1.353471000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-6.17591264D-06.
 DIIS coeffs:      1.53266     -0.15439     -0.73948      0.22450      0.13671
 Iteration  1 RMS(Cart)=  0.01387831 RMS(Int)=  0.00021585
 Iteration  2 RMS(Cart)=  0.00023293 RMS(Int)=  0.00000074
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000074
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64393   0.00019  -0.00029  -0.00010  -0.00038   2.64355
    R2        2.67037   0.00000  -0.00047  -0.00023  -0.00070   2.66967
    R3        3.03240   0.00005   0.00022   0.00015   0.00037   3.03277
    R4        3.30938  -0.00013   0.00016   0.00024   0.00040   3.30977
    R5        2.59465   0.00005   0.00013   0.00009   0.00022   2.59487
    R6        2.59341  -0.00008  -0.00011  -0.00007  -0.00017   2.59324
    R7        2.59817  -0.00005  -0.00005  -0.00004  -0.00008   2.59809
    R8        2.72494  -0.00013  -0.00033  -0.00022  -0.00055   2.72439
    R9        2.60406  -0.00032  -0.00011  -0.00035  -0.00046   2.60360
   R10        2.58889   0.00002  -0.00025   0.00019  -0.00006   2.58884
   R11        1.84133   0.00009   0.00003   0.00013   0.00017   1.84149
   R12        2.33139  -0.00021   0.00008  -0.00016  -0.00008   2.33130
   R13        2.66852   0.00022  -0.00036   0.00040   0.00003   2.66855
   R14        1.88522  -0.00005   0.00010   0.00006   0.00016   1.88538
   R15        2.56277  -0.00033  -0.00009  -0.00040  -0.00049   2.56228
   R16        2.53038  -0.00005  -0.00002   0.00004   0.00002   2.53040
   R17        2.88874   0.00016   0.00004   0.00006   0.00011   2.88884
   R18        2.90241   0.00022  -0.00025   0.00015  -0.00010   2.90231
   R19        2.90218   0.00000  -0.00043   0.00023  -0.00020   2.90199
   R20        2.81839   0.00016  -0.00015   0.00004  -0.00011   2.81829
   R21        2.12679  -0.00003  -0.00007  -0.00003  -0.00010   2.12669
   R22        2.12071   0.00007  -0.00009   0.00006  -0.00002   2.12069
   R23        2.86348  -0.00002  -0.00019  -0.00013  -0.00032   2.86316
   R24        2.12365   0.00003  -0.00022   0.00005  -0.00017   2.12347
   R25        2.12023   0.00008   0.00001   0.00005   0.00006   2.12029
   R26        2.86049   0.00001  -0.00016   0.00012  -0.00004   2.86045
   R27        2.11947   0.00004  -0.00010  -0.00001  -0.00011   2.11936
   R28        2.11975   0.00014  -0.00004   0.00017   0.00014   2.11988
   R29        2.56467  -0.00022  -0.00030   0.00017  -0.00013   2.56454
   R30        2.83148   0.00016  -0.00033   0.00093   0.00060   2.83208
   R31        2.78047  -0.00022  -0.00026  -0.00021  -0.00047   2.78001
   R32        2.81596   0.00008   0.00000  -0.00012  -0.00012   2.81584
   R33        2.12125   0.00013   0.00006   0.00011   0.00017   2.12142
   R34        2.12474  -0.00016  -0.00012  -0.00024  -0.00036   2.12438
   R35        2.88677  -0.00018  -0.00020  -0.00026  -0.00046   2.88631
   R36        2.83995   0.00003  -0.00010   0.00096   0.00086   2.84081
   R37        2.14378  -0.00009  -0.00015  -0.00010  -0.00026   2.14352
   R38        2.84841   0.00003  -0.00004   0.00009   0.00005   2.84846
   R39        2.12231   0.00002  -0.00002  -0.00001  -0.00002   2.12229
   R40        2.11955   0.00001  -0.00005  -0.00003  -0.00009   2.11946
   R41        2.84809  -0.00002  -0.00020   0.00020   0.00000   2.84808
   R42        2.12044   0.00015  -0.00011   0.00024   0.00013   2.12057
   R43        2.11979   0.00006  -0.00013   0.00004  -0.00009   2.11970
   R44        2.63928   0.00007  -0.00002   0.00014   0.00011   2.63939
   R45        2.64442  -0.00014   0.00008   0.00011   0.00019   2.64461
   R46        2.64239   0.00007   0.00000  -0.00003  -0.00002   2.64236
   R47        2.64787  -0.00005   0.00001  -0.00010  -0.00010   2.64777
   R48        2.11067   0.00001  -0.00004  -0.00002  -0.00006   2.11062
   R49        2.11040   0.00001  -0.00004  -0.00001  -0.00006   2.11034
   R50        2.11069   0.00001  -0.00003  -0.00002  -0.00005   2.11063
   R51        2.11058  -0.00002  -0.00006  -0.00005  -0.00011   2.11047
   R52        2.11041   0.00000  -0.00006   0.00002  -0.00004   2.11037
   R53        2.11105  -0.00001   0.00000  -0.00007  -0.00007   2.11098
   R54        2.66127   0.00053  -0.00001   0.00033   0.00032   2.66160
   R55        2.08657   0.00017   0.00010   0.00003   0.00013   2.08670
   R56        2.63418   0.00001  -0.00006   0.00004  -0.00002   2.63416
   R57        2.08096  -0.00001   0.00001  -0.00003  -0.00002   2.08094
   R58        2.63570   0.00009  -0.00007   0.00003  -0.00004   2.63567
   R59        2.08152  -0.00003   0.00003  -0.00001   0.00002   2.08154
   R60        2.63225   0.00008   0.00002   0.00011   0.00013   2.63238
   R61        2.07961   0.00002  -0.00001   0.00004   0.00003   2.07964
   R62        2.66615  -0.00026  -0.00018  -0.00016  -0.00034   2.66581
   R63        2.62932   0.00016  -0.00001   0.00022   0.00022   2.62954
   R64        2.08037  -0.00001   0.00000  -0.00001  -0.00002   2.08036
   R65        2.07913   0.00003  -0.00006   0.00004  -0.00002   2.07911
   R66        2.63416   0.00006   0.00003   0.00008   0.00011   2.63428
   R67        2.08171  -0.00011  -0.00001  -0.00015  -0.00016   2.08155
   R68        2.63703   0.00003   0.00002   0.00004   0.00006   2.63709
   R69        2.07875   0.00003  -0.00003   0.00007   0.00004   2.07880
   R70        2.07822   0.00002   0.00000   0.00001   0.00001   2.07823
   R71        2.65167   0.00017  -0.00008   0.00024   0.00016   2.65184
   R72        2.64653  -0.00027  -0.00008  -0.00032  -0.00040   2.64613
   R73        2.08425   0.00005   0.00002   0.00002   0.00005   2.08429
   R74        2.63206  -0.00014  -0.00001   0.00005   0.00004   2.63210
   R75        2.08274   0.00004  -0.00005   0.00005   0.00000   2.08274
   R76        2.67126  -0.00011  -0.00011  -0.00040  -0.00050   2.67076
   R77        2.87706  -0.00019  -0.00017  -0.00023  -0.00040   2.87666
   R78        2.09280  -0.00001   0.00001  -0.00003  -0.00002   2.09278
    A1        2.02373   0.00008  -0.00077   0.00003  -0.00074   2.02299
    A2        1.93076  -0.00010   0.00044  -0.00012   0.00031   1.93107
    A3        1.87624  -0.00034   0.00051  -0.00083  -0.00032   1.87592
    A4        1.97626   0.00004   0.00085  -0.00003   0.00082   1.97708
    A5        1.84100  -0.00009   0.00036   0.00030   0.00067   1.84167
    A6        1.79569   0.00043  -0.00152   0.00070  -0.00081   1.79487
    A7        2.06991  -0.00005   0.00035  -0.00005   0.00029   2.07020
    A8        1.89680   0.00006  -0.00066   0.00092   0.00026   1.89706
    A9        2.19733   0.00011   0.00103  -0.00026   0.00077   2.19810
   A10        2.10712   0.00001  -0.00104   0.00025  -0.00079   2.10632
   A11        1.97092  -0.00012  -0.00015  -0.00007  -0.00022   1.97070
   A12        2.06471  -0.00013  -0.00001  -0.00011  -0.00012   2.06459
   A13        1.94878  -0.00005   0.00058   0.00021   0.00079   1.94957
   A14        1.86171  -0.00010   0.00006  -0.00064  -0.00058   1.86112
   A15        1.83677   0.00007   0.00006  -0.00005   0.00001   1.83678
   A16        1.94983   0.00024  -0.00022   0.00018  -0.00004   1.94978
   A17        1.92647  -0.00003  -0.00024   0.00026   0.00002   1.92649
   A18        1.93633  -0.00016  -0.00020   0.00001  -0.00020   1.93613
   A19        1.96604   0.00002  -0.00028   0.00031   0.00003   1.96607
   A20        1.91475  -0.00001  -0.00006   0.00012   0.00006   1.91481
   A21        1.90073   0.00003   0.00008  -0.00003   0.00005   1.90078
   A22        1.88037  -0.00001  -0.00014  -0.00005  -0.00019   1.88018
   A23        1.92459   0.00001   0.00045  -0.00005   0.00041   1.92499
   A24        1.87519  -0.00004  -0.00005  -0.00032  -0.00038   1.87481
   A25        1.99568   0.00015  -0.00046   0.00029  -0.00017   1.99551
   A26        1.87816  -0.00005   0.00000  -0.00010  -0.00010   1.87806
   A27        1.89163  -0.00006   0.00002  -0.00031  -0.00029   1.89133
   A28        1.90943  -0.00013   0.00029   0.00002   0.00031   1.90974
   A29        1.91276   0.00006   0.00022   0.00015   0.00037   1.91313
   A30        1.87206   0.00002  -0.00006  -0.00008  -0.00014   1.87192
   A31        1.98435   0.00001  -0.00043   0.00021  -0.00021   1.98414
   A32        1.88401   0.00000   0.00006   0.00002   0.00008   1.88409
   A33        1.89102  -0.00001  -0.00007   0.00006  -0.00001   1.89102
   A34        1.91506  -0.00003   0.00017  -0.00028  -0.00011   1.91495
   A35        1.90016   0.00003   0.00028   0.00002   0.00030   1.90047
   A36        1.88684   0.00000   0.00000  -0.00004  -0.00004   1.88680
   A37        2.03696   0.00018   0.00052   0.00019   0.00071   2.03767
   A38        2.11281  -0.00002  -0.00049   0.00036  -0.00012   2.11268
   A39        2.13034  -0.00016  -0.00002  -0.00048  -0.00051   2.12983
   A40        2.20625  -0.00010  -0.00045   0.00014  -0.00031   2.20594
   A41        2.05876   0.00007   0.00025   0.00000   0.00025   2.05901
   A42        2.01807   0.00003   0.00020  -0.00014   0.00006   2.01813
   A43        1.94261  -0.00005   0.00017   0.00024   0.00041   1.94301
   A44        1.91649   0.00011  -0.00024   0.00001  -0.00023   1.91625
   A45        1.91935  -0.00004  -0.00005   0.00047   0.00042   1.91977
   A46        1.91827  -0.00002  -0.00012  -0.00029  -0.00041   1.91786
   A47        1.89296   0.00003   0.00012  -0.00021  -0.00009   1.89287
   A48        1.87272  -0.00003   0.00013  -0.00024  -0.00011   1.87261
   A49        1.96720   0.00035  -0.00017   0.00122   0.00105   1.96826
   A50        1.92888  -0.00030  -0.00049  -0.00051  -0.00101   1.92787
   A51        1.87483  -0.00004   0.00028  -0.00046  -0.00018   1.87466
   A52        1.94307  -0.00004  -0.00004   0.00016   0.00012   1.94319
   A53        1.86623  -0.00009  -0.00001  -0.00039  -0.00040   1.86583
   A54        1.87906   0.00013   0.00049  -0.00009   0.00040   1.87946
   A55        1.93771   0.00003   0.00006   0.00000   0.00006   1.93777
   A56        1.90687  -0.00001  -0.00005  -0.00003  -0.00008   1.90679
   A57        1.92098  -0.00006  -0.00004  -0.00015  -0.00019   1.92079
   A58        1.91724  -0.00001   0.00009  -0.00004   0.00005   1.91729
   A59        1.91207   0.00002   0.00018  -0.00001   0.00017   1.91224
   A60        1.86767   0.00003  -0.00025   0.00024  -0.00002   1.86765
   A61        1.94797  -0.00032   0.00001  -0.00080  -0.00079   1.94718
   A62        2.11121   0.00018   0.00016   0.00052   0.00068   2.11188
   A63        2.22290   0.00013  -0.00008   0.00030   0.00022   2.22312
   A64        1.95004   0.00010   0.00006   0.00038   0.00043   1.95048
   A65        1.89503  -0.00016  -0.00045  -0.00064  -0.00109   1.89394
   A66        1.91717   0.00015  -0.00007   0.00093   0.00086   1.91803
   A67        1.90910   0.00007   0.00008   0.00008   0.00016   1.90926
   A68        1.91651  -0.00017   0.00008  -0.00052  -0.00044   1.91607
   A69        1.87429   0.00001   0.00031  -0.00025   0.00006   1.87435
   A70        2.10395  -0.00019   0.00055  -0.00020   0.00035   2.10429
   A71        2.09375   0.00006  -0.00062   0.00014  -0.00048   2.09327
   A72        2.08546   0.00013   0.00007   0.00007   0.00014   2.08560
   A73        2.10979  -0.00009  -0.00011  -0.00052  -0.00063   2.10916
   A74        2.09256   0.00010   0.00021   0.00045   0.00067   2.09322
   A75        2.08073  -0.00001  -0.00011   0.00006  -0.00005   2.08068
   A76        1.93515  -0.00003   0.00003  -0.00007  -0.00005   1.93510
   A77        1.92231  -0.00002   0.00003  -0.00005  -0.00002   1.92229
   A78        1.93217  -0.00002   0.00002  -0.00008  -0.00006   1.93211
   A79        1.89201   0.00002  -0.00002   0.00005   0.00003   1.89204
   A80        1.88975   0.00003  -0.00005   0.00010   0.00005   1.88980
   A81        1.89124   0.00002  -0.00001   0.00006   0.00006   1.89129
   A82        1.93196  -0.00008  -0.00001  -0.00021  -0.00021   1.93175
   A83        1.92095  -0.00002  -0.00004  -0.00007  -0.00011   1.92084
   A84        1.93532  -0.00004   0.00004  -0.00005  -0.00001   1.93531
   A85        1.89427   0.00003   0.00000   0.00000   0.00000   1.89427
   A86        1.88721   0.00008  -0.00008   0.00035   0.00027   1.88747
   A87        1.89300   0.00003   0.00009  -0.00001   0.00008   1.89308
   A88        2.10568  -0.00011  -0.00004  -0.00007  -0.00011   2.10558
   A89        2.07725  -0.00014  -0.00002  -0.00030  -0.00032   2.07693
   A90        2.09986   0.00026   0.00010   0.00038   0.00048   2.10034
   A91        2.09575  -0.00007  -0.00011  -0.00010  -0.00021   2.09554
   A92        2.09571  -0.00009  -0.00017  -0.00025  -0.00042   2.09529
   A93        2.09172   0.00017   0.00028   0.00035   0.00063   2.09235
   A94        2.10068   0.00002   0.00014   0.00004   0.00019   2.10086
   A95        2.09350   0.00001  -0.00008   0.00007  -0.00001   2.09349
   A96        2.08901  -0.00003  -0.00006  -0.00012  -0.00018   2.08883
   A97        2.10074   0.00000   0.00001  -0.00008  -0.00007   2.10067
   A98        2.08752   0.00000   0.00001   0.00009   0.00011   2.08763
   A99        2.09492   0.00000  -0.00002  -0.00001  -0.00003   2.09489
   A100       2.09732   0.00020   0.00059  -0.00016   0.00043   2.09774
   A101       2.10549  -0.00013  -0.00054   0.00019  -0.00035   2.10514
   A102       2.08036  -0.00007  -0.00006  -0.00003  -0.00009   2.08027
   A103       2.10981   0.00007  -0.00001   0.00006   0.00006   2.10987
   A104       2.08870   0.00002   0.00010   0.00018   0.00028   2.08899
   A105       2.08462  -0.00009  -0.00009  -0.00024  -0.00033   2.08429
   A106       2.08754   0.00005   0.00011   0.00005   0.00015   2.08770
   A107       2.10486  -0.00002   0.00003   0.00007   0.00009   2.10496
   A108       2.09078  -0.00003  -0.00014  -0.00012  -0.00025   2.09052
   A109       2.09678  -0.00001  -0.00004  -0.00004  -0.00008   2.09670
   A110       2.09439  -0.00004  -0.00007  -0.00022  -0.00029   2.09410
   A111       2.09202   0.00005   0.00011   0.00026   0.00037   2.09239
   A112       2.09639   0.00005   0.00006   0.00007   0.00013   2.09652
   A113       2.09255  -0.00003  -0.00004  -0.00006  -0.00010   2.09245
   A114       2.09425  -0.00002  -0.00002  -0.00001  -0.00003   2.09422
   A115       2.09106  -0.00004  -0.00006  -0.00006  -0.00011   2.09094
   A116       2.09584   0.00001   0.00002   0.00001   0.00003   2.09587
   A117       2.09629   0.00003   0.00004   0.00005   0.00009   2.09638
   A118       2.04830   0.00001  -0.00006   0.00005  -0.00001   2.04829
   A119       2.09764  -0.00011   0.00000  -0.00022  -0.00021   2.09742
   A120       2.13688   0.00009   0.00008   0.00012   0.00021   2.13708
   A121       2.07974  -0.00001  -0.00012  -0.00010  -0.00022   2.07952
   A122       2.09824   0.00002   0.00010   0.00011   0.00022   2.09846
   A123       2.10518  -0.00001   0.00002  -0.00001   0.00001   2.10519
   A124       2.06625  -0.00006   0.00012  -0.00004   0.00007   2.06633
   A125       2.11021   0.00006  -0.00003   0.00022   0.00019   2.11040
   A126       2.10672   0.00000  -0.00009  -0.00018  -0.00027   2.10646
   A127       2.07657   0.00005  -0.00007   0.00008   0.00001   2.07658
   A128       2.10246  -0.00017  -0.00135  -0.00095  -0.00230   2.10016
   A129       2.10397   0.00012   0.00144   0.00088   0.00232   2.10629
   A130       2.14219   0.00005   0.00001   0.00005   0.00006   2.14225
   A131       2.03417  -0.00011  -0.00011  -0.00041  -0.00053   2.03364
   A132       2.10682   0.00006   0.00011   0.00036   0.00047   2.10729
   A133       1.82500   0.00000  -0.00004   0.00002  -0.00002   1.82498
   A134       1.81970   0.00003  -0.00010  -0.00010  -0.00019   1.81950
   A135       1.99288   0.00003  -0.00070  -0.00022  -0.00091   1.99196
   A136       1.82199   0.00012   0.00002   0.00031   0.00033   1.82232
   A137       2.00108  -0.00001   0.00058   0.00032   0.00091   2.00198
   A138       1.98321  -0.00015   0.00021  -0.00031  -0.00010   1.98311
    D1        2.60201   0.00005  -0.00519  -0.00403  -0.00922   2.59280
    D2       -0.68341   0.00005  -0.00668  -0.00477  -0.01144  -0.69485
    D3        0.29649   0.00000  -0.00526  -0.00393  -0.00920   0.28729
    D4       -2.98893   0.00000  -0.00675  -0.00467  -0.01142  -3.00035
    D5       -1.68166  -0.00015  -0.00521  -0.00467  -0.00988  -1.69154
    D6        1.31611  -0.00015  -0.00670  -0.00541  -0.01210   1.30401
    D7        1.19887  -0.00001  -0.00626  -0.00034  -0.00660   1.19227
    D8       -1.91425   0.00005  -0.00734   0.00136  -0.00599  -1.92023
    D9       -2.91496  -0.00016  -0.00668  -0.00059  -0.00727  -2.92223
   D10        0.25511  -0.00010  -0.00777   0.00111  -0.00666   0.24846
   D11       -0.83982   0.00004  -0.00625  -0.00019  -0.00644  -0.84626
   D12        2.33025   0.00010  -0.00733   0.00151  -0.00583   2.32443
   D13       -0.74804   0.00003   0.00245   0.00141   0.00385  -0.74418
   D14        1.38664   0.00024   0.00256   0.00133   0.00389   1.39054
   D15       -2.83840   0.00005   0.00239   0.00102   0.00340  -2.83499
   D16       -2.87978   0.00006  -0.00052  -0.00125  -0.00177  -2.88155
   D17        0.30876   0.00005  -0.00234  -0.00174  -0.00408   0.30468
   D18       -0.73687   0.00010   0.00585   0.00370   0.00955  -0.72733
   D19        2.48736   0.00005   0.00571   0.00276   0.00847   2.49583
   D20       -0.85764  -0.00013   0.00592  -0.00008   0.00584  -0.85181
   D21        2.29065  -0.00001   0.00722   0.00055   0.00777   2.29842
   D22        2.41813  -0.00014   0.00738   0.00058   0.00796   2.42609
   D23       -0.71677  -0.00002   0.00868   0.00121   0.00989  -0.70688
   D24       -3.11417   0.00007  -0.00088   0.00122   0.00034  -3.11383
   D25       -0.00175   0.00001   0.00023  -0.00052  -0.00030  -0.00204
   D26       -0.00041   0.00000  -0.00019   0.00075   0.00055   0.00014
   D27        3.13745  -0.00003   0.00086  -0.00029   0.00057   3.13802
   D28        0.75929  -0.00004  -0.00011  -0.00017  -0.00028   0.75901
   D29       -1.33519  -0.00003   0.00029  -0.00039  -0.00010  -1.33529
   D30        2.90013   0.00001   0.00034  -0.00005   0.00029   2.90042
   D31       -1.32398  -0.00005  -0.00042   0.00038  -0.00004  -1.32403
   D32        2.86472  -0.00004  -0.00002   0.00016   0.00014   2.86486
   D33        0.81686   0.00000   0.00003   0.00050   0.00053   0.81739
   D34        2.79595   0.00000   0.00017   0.00005   0.00023   2.79618
   D35        0.70147   0.00001   0.00057  -0.00016   0.00041   0.70188
   D36       -1.34639   0.00005   0.00063   0.00018   0.00080  -1.34559
   D37        2.95387  -0.00013   0.00155  -0.00041   0.00113   2.95500
   D38        0.82899  -0.00004   0.00148  -0.00056   0.00092   0.82991
   D39       -1.19022  -0.00001   0.00153  -0.00025   0.00128  -1.18894
   D40       -1.19529  -0.00011   0.00216  -0.00047   0.00169  -1.19360
   D41        2.96302  -0.00002   0.00209  -0.00061   0.00148   2.96449
   D42        0.94381   0.00002   0.00214  -0.00030   0.00184   0.94565
   D43        0.96240  -0.00008   0.00154   0.00000   0.00154   0.96394
   D44       -1.16248   0.00001   0.00147  -0.00014   0.00133  -1.16115
   D45        3.10150   0.00005   0.00152   0.00017   0.00169   3.10319
   D46        0.77825   0.00007  -0.00218   0.00053  -0.00165   0.77660
   D47        2.90713   0.00004  -0.00221   0.00032  -0.00188   2.90525
   D48       -1.33669   0.00004  -0.00222   0.00032  -0.00189  -1.33858
   D49       -1.32684   0.00010  -0.00278   0.00017  -0.00261  -1.32945
   D50        0.80204   0.00007  -0.00280  -0.00004  -0.00284   0.79920
   D51        2.84140   0.00006  -0.00281  -0.00004  -0.00285   2.83855
   D52        2.78533  -0.00008  -0.00218  -0.00025  -0.00243   2.78290
   D53       -1.36898  -0.00011  -0.00220  -0.00045  -0.00266  -1.37163
   D54        0.67039  -0.00012  -0.00221  -0.00046  -0.00267   0.66772
   D55        2.85242  -0.00002  -0.00269  -0.00133  -0.00402   2.84840
   D56       -0.37272   0.00004  -0.00257  -0.00033  -0.00291  -0.37562
   D57       -1.31655  -0.00003  -0.00303  -0.00103  -0.00406  -1.32061
   D58        1.74150   0.00003  -0.00291  -0.00003  -0.00295   1.73855
   D59        0.72502  -0.00008  -0.00293  -0.00147  -0.00440   0.72063
   D60       -2.50011  -0.00002  -0.00281  -0.00047  -0.00328  -2.50339
   D61       -2.94767   0.00007   0.00432   0.00076   0.00507  -2.94260
   D62        1.20739   0.00005   0.00452   0.00096   0.00548   1.21287
   D63       -0.84947   0.00004   0.00453   0.00096   0.00550  -0.84397
   D64       -0.84004   0.00002   0.00422   0.00084   0.00506  -0.83499
   D65       -2.96817   0.00000   0.00442   0.00104   0.00546  -2.96271
   D66        1.25815  -0.00001   0.00444   0.00104   0.00548   1.26364
   D67        1.20795   0.00000   0.00444   0.00085   0.00529   1.21324
   D68       -0.92018  -0.00002   0.00464   0.00105   0.00569  -0.91448
   D69       -2.97704  -0.00002   0.00466   0.00105   0.00571  -2.97133
   D70        3.13169  -0.00001  -0.00362  -0.00049  -0.00412   3.12757
   D71       -1.03434  -0.00001  -0.00351  -0.00057  -0.00407  -1.03841
   D72        1.01160  -0.00001  -0.00386  -0.00038  -0.00425   1.00736
   D73        1.02011   0.00001  -0.00353  -0.00046  -0.00399   1.01612
   D74        3.13726   0.00001  -0.00341  -0.00053  -0.00394   3.13332
   D75       -1.09998   0.00001  -0.00377  -0.00035  -0.00412  -1.10409
   D76       -1.04167   0.00001  -0.00379  -0.00026  -0.00405  -1.04572
   D77        1.07548   0.00001  -0.00367  -0.00033  -0.00400   1.07148
   D78        3.12143   0.00001  -0.00403  -0.00015  -0.00418   3.11725
   D79       -0.14539   0.00011   0.00335   0.00060   0.00394  -0.14145
   D80        2.97940   0.00008   0.00318   0.00106   0.00424   2.98364
   D81        3.08332   0.00004   0.00318  -0.00043   0.00275   3.08607
   D82       -0.07507   0.00001   0.00302   0.00003   0.00305  -0.07202
   D83        0.98755   0.00002  -0.00069  -0.00114  -0.00183   0.98572
   D84       -1.19909   0.00004  -0.00013  -0.00187  -0.00200  -1.20109
   D85        3.03875   0.00008  -0.00062  -0.00121  -0.00183   3.03692
   D86       -2.13759   0.00006  -0.00053  -0.00159  -0.00212  -2.13971
   D87        1.95896   0.00008   0.00003  -0.00232  -0.00229   1.95666
   D88       -0.08639   0.00011  -0.00046  -0.00166  -0.00212  -0.08851
   D89        0.13214  -0.00002  -0.00046   0.00104   0.00058   0.13272
   D90       -2.95453  -0.00002  -0.00259   0.00050  -0.00210  -2.95663
   D91       -3.02445  -0.00006  -0.00061   0.00146   0.00084  -3.02360
   D92        0.17207  -0.00006  -0.00274   0.00091  -0.00183   0.17024
   D93       -1.93116  -0.00009  -0.00278  -0.00646  -0.00924  -1.94040
   D94        1.22604  -0.00007  -0.00236  -0.00584  -0.00820   1.21784
   D95        0.19593   0.00000  -0.00306  -0.00648  -0.00954   0.18638
   D96       -2.93005   0.00002  -0.00264  -0.00587  -0.00850  -2.93855
   D97        2.23831  -0.00003  -0.00290  -0.00705  -0.00995   2.22836
   D98       -0.88766  -0.00001  -0.00248  -0.00643  -0.00891  -0.89658
   D99        1.29415   0.00007  -0.00458   0.00244  -0.00214   1.29202
   D100      -2.88205   0.00011  -0.00474   0.00235  -0.00239  -2.88445
   D101      -0.83721   0.00011  -0.00467   0.00220  -0.00247  -0.83968
   D102      -2.81013  -0.00009  -0.00539   0.00282  -0.00257  -2.81270
   D103      -0.70315  -0.00005  -0.00555   0.00273  -0.00283  -0.70597
   D104       1.34170  -0.00005  -0.00548   0.00258  -0.00290   1.33879
   D105      -0.76212  -0.00002  -0.00483   0.00257  -0.00226  -0.76438
   D106       1.34486   0.00003  -0.00499   0.00247  -0.00251   1.34235
   D107      -2.89348   0.00002  -0.00492   0.00232  -0.00259  -2.89607
   D108       1.32968   0.00011  -0.00118  -0.00282  -0.00400   1.32568
   D109      -1.80311   0.00009  -0.00202  -0.00280  -0.00482  -1.80794
   D110      -0.87056  -0.00009  -0.00056  -0.00415  -0.00471  -0.87527
   D111       2.27983  -0.00011  -0.00140  -0.00413  -0.00553   2.27430
   D112      -2.91077  -0.00003  -0.00082  -0.00371  -0.00453  -2.91530
   D113       0.23963  -0.00005  -0.00166  -0.00369  -0.00536   0.23427
   D114      -1.04604   0.00001  -0.00066  -0.00055  -0.00121  -1.04725
   D115      -3.14018   0.00001  -0.00067  -0.00053  -0.00120  -3.14138
   D116       1.05174   0.00001  -0.00069  -0.00052  -0.00121   1.05052
   D117       3.12610   0.00001  -0.00070  -0.00049  -0.00118   3.12491
   D118       1.03195   0.00001  -0.00071  -0.00047  -0.00117   1.03078
   D119      -1.05932   0.00001  -0.00073  -0.00046  -0.00119  -1.06050
   D120       1.07927  -0.00003  -0.00055  -0.00074  -0.00129   1.07797
   D121      -1.01488  -0.00003  -0.00056  -0.00072  -0.00128  -1.01616
   D122      -3.10614  -0.00003  -0.00058  -0.00072  -0.00130  -3.10744
   D123      -1.01563  -0.00009  -0.00477  -0.00079  -0.00555  -1.02118
   D124      -3.10965  -0.00007  -0.00474  -0.00061  -0.00535  -3.11500
   D125       1.07893  -0.00006  -0.00485  -0.00052  -0.00537   1.07357
   D126      -3.11438   0.00001  -0.00429  -0.00027  -0.00457  -3.11895
   D127       1.07477   0.00003  -0.00427  -0.00009  -0.00436   1.07041
   D128      -1.01983   0.00003  -0.00437   0.00000  -0.00438  -1.02420
   D129       1.11611   0.00005  -0.00476   0.00029  -0.00447   1.11164
   D130      -0.97791   0.00007  -0.00473   0.00047  -0.00427  -0.98218
   D131      -3.07251   0.00007  -0.00484   0.00055  -0.00429  -3.07680
   D132      -3.07712  -0.00005  -0.00097   0.00124   0.00027  -3.07685
   D133       0.03463   0.00002   0.00086   0.00153   0.00239   0.03703
   D134       0.05571  -0.00003  -0.00014   0.00122   0.00108   0.05680
   D135      -3.11572   0.00003   0.00169   0.00152   0.00321  -3.11251
   D136       3.12165   0.00001   0.00162  -0.00157   0.00005   3.12170
   D137      -0.01790   0.00001   0.00162  -0.00094   0.00068  -0.01722
   D138      -0.01124  -0.00001   0.00078  -0.00155  -0.00076  -0.01200
   D139       3.13240  -0.00001   0.00078  -0.00092  -0.00013   3.13227
   D140      -3.12633   0.00003   0.00053   0.00088   0.00141  -3.12492
   D141       0.01687   0.00002   0.00054   0.00132   0.00186   0.01873
   D142      -0.00025   0.00001   0.00012   0.00027   0.00038   0.00014
   D143      -3.14023   0.00000   0.00013   0.00071   0.00083  -3.13940
   D144       3.12780  -0.00002  -0.00032  -0.00070  -0.00102   3.12677
   D145      -0.01538  -0.00001  -0.00006  -0.00052  -0.00058  -0.01595
   D146       0.00156   0.00000   0.00009  -0.00009   0.00000   0.00156
   D147       3.14157   0.00001   0.00035   0.00010   0.00045  -3.14116
   D148       3.08433   0.00015   0.00046   0.00050   0.00096   3.08529
   D149      -0.06386   0.00004  -0.00082  -0.00013  -0.00095  -0.06481
   D150      -0.02703   0.00009  -0.00139   0.00021  -0.00118  -0.02822
   D151       3.10796  -0.00002  -0.00268  -0.00041  -0.00309   3.10487
   D152      -0.02481   0.00004  -0.00046   0.00078   0.00032  -0.02449
   D153       3.12735   0.00000  -0.00134   0.00050  -0.00084   3.12651
   D154       3.11474   0.00003  -0.00046   0.00015  -0.00031   3.11443
   D155      -0.01628   0.00000  -0.00134  -0.00013  -0.00147  -0.01775
   D156      -0.00105  -0.00001  -0.00027  -0.00019  -0.00046  -0.00151
   D157       3.13999  -0.00001  -0.00048   0.00016  -0.00032   3.13967
   D158       3.13894   0.00000  -0.00028  -0.00063  -0.00091   3.13803
   D159      -0.00321   0.00000  -0.00049  -0.00028  -0.00077  -0.00398
   D160      -0.00157  -0.00001  -0.00016  -0.00017  -0.00032  -0.00189
   D161       3.13989   0.00000   0.00002  -0.00014  -0.00012   3.13976
   D162      -3.14157  -0.00002  -0.00042  -0.00035  -0.00077   3.14084
   D163      -0.00012  -0.00001  -0.00024  -0.00033  -0.00057  -0.00069
   D164      -3.12062  -0.00012  -0.00014  -0.00128  -0.00141  -3.12203
   D165       0.02478  -0.00011   0.00043  -0.00082  -0.00039   0.02439
   D166       0.02760   0.00000   0.00115  -0.00065   0.00050   0.02810
   D167      -3.11018   0.00001   0.00171  -0.00019   0.00152  -3.10866
   D168       0.01631  -0.00003  -0.00052   0.00033  -0.00019   0.01612
   D169      -3.12906  -0.00004  -0.00108  -0.00012  -0.00120  -3.13026
   D170      -3.13583   0.00000   0.00036   0.00061   0.00097  -3.13486
   D171       0.00198  -0.00001  -0.00020   0.00016  -0.00004   0.00194
   D172       0.00105   0.00000   0.00020  -0.00007   0.00014   0.00119
   D173      -3.14063   0.00000   0.00017   0.00014   0.00031  -3.14032
   D174      -3.13999   0.00000   0.00041  -0.00041   0.00000  -3.13999
   D175       0.00152   0.00000   0.00038  -0.00021   0.00017   0.00169
   D176       0.00026   0.00001   0.00001   0.00024   0.00025   0.00051
   D177      -3.14125   0.00001   0.00004   0.00004   0.00008  -3.14117
   D178      -3.14120   0.00000  -0.00017   0.00022   0.00005  -3.14114
   D179       0.00048   0.00000  -0.00014   0.00002  -0.00012   0.00036
   D180       3.11043  -0.00007   0.00133  -0.00172  -0.00040   3.11004
   D181      -0.03805  -0.00002   0.00186  -0.00107   0.00079  -0.03726
   D182      -0.00119   0.00000   0.00019   0.00006   0.00025  -0.00094
   D183       3.13351   0.00004   0.00072   0.00071   0.00144   3.13495
   D184       0.00617  -0.00001  -0.00063   0.00019  -0.00045   0.00573
   D185      -3.13819   0.00002  -0.00044  -0.00079  -0.00123  -3.13942
   D186      -3.12850  -0.00006  -0.00117  -0.00047  -0.00164  -3.13014
   D187       0.01031  -0.00003  -0.00098  -0.00144  -0.00242   0.00789
   D188      -0.00817   0.00002   0.00066   0.00002   0.00068  -0.00749
   D189       3.11323   0.00002   0.00174   0.00029   0.00203   3.11525
   D190       3.13619  -0.00001   0.00047   0.00099   0.00146   3.13766
   D191      -0.02559  -0.00001   0.00155   0.00126   0.00281  -0.02278
   D192       0.00548  -0.00002  -0.00026  -0.00050  -0.00076   0.00472
   D193      -3.13224   0.00001  -0.00136   0.00058  -0.00078  -3.13301
   D194      -3.11591  -0.00001  -0.00130  -0.00075  -0.00205  -3.11796
   D195       0.02957   0.00002  -0.00240   0.00033  -0.00207   0.02749
   D196       0.73555   0.00002   0.03151   0.02243   0.05394   0.78949
   D197       2.84086   0.00004   0.03137   0.02253   0.05390   2.89476
   D198      -1.34873   0.00007   0.03201   0.02295   0.05496  -1.29377
   D199      -2.42655   0.00002   0.03259   0.02269   0.05528  -2.37127
   D200      -0.32125   0.00004   0.03244   0.02280   0.05524  -0.26601
   D201       1.77235   0.00007   0.03308   0.02322   0.05630   1.82865
         Item               Value     Threshold  Converged?
 Maximum Force            0.000531     0.000450     NO 
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.139651     0.001800     NO 
 RMS     Displacement     0.013889     0.001200     NO 
 Predicted change in Energy=-1.312384D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.562901   -2.779596   -1.338609
      2          9           0       -6.559488    1.724084   -1.188576
      3          9           0       -7.264612    0.293271    0.285163
      4          9           0       -5.863118    1.847465    0.862028
      5          8           0        4.235322    1.449411    0.434443
      6          8           0        2.359119   -1.632785   -1.690786
      7          8           0        4.944111    0.070775    1.939983
      8          8           0       -2.047301   -3.715236   -2.258865
      9          8           0       -0.486514   -1.978724   -1.781104
     10          7           0       -1.295322   -3.471808    0.084367
     11          7           0       -3.930619   -2.142541   -0.300892
     12          6           0        3.217638    1.823455   -0.515753
     13          6           0        2.974170    0.721163   -1.546592
     14          6           0        1.950794    2.132500    0.295660
     15          6           0        3.751855    3.089042   -1.202170
     16          6           0        2.915227   -0.636595   -0.932419
     17          6           0        3.470388   -0.904378    0.276629
     18          6           0        0.842804    2.788891   -0.502518
     19          6           0        3.412056   -2.208598    1.012579
     20          6           0        5.210663    2.997644   -1.595572
     21          6           0        4.225209    0.168667    0.942212
     22          6           0        3.960954   -3.374868    0.193198
     23          6           0        2.011562   -2.483239    1.484883
     24          6           0       -0.234423    3.304785    0.388418
     25          6           0        5.666409    4.260953   -2.279982
     26          6           0        5.464751   -3.334204    0.101474
     27          6           0        1.031790   -2.916264    0.588601
     28          6           0        1.679266   -2.295820    2.831349
     29          6           0       -1.501244    2.712968    0.398483
     30          6           0        0.011108    4.409025    1.215195
     31          6           0       -0.298679   -3.099461    1.012910
     32          6           0        0.375676   -2.526832    3.267631
     33          6           0       -0.617887   -2.916579    2.374783
     34          6           0       -2.508212    3.216363    1.221825
     35          6           0       -0.994857    4.909585    2.038546
     36          6           0       -2.256974    4.314250    2.043260
     37          6           0       -2.865608   -1.662291   -0.989060
     38          6           0       -2.800143   -0.337237   -1.446415
     39          6           0       -3.870815    0.527298   -1.187575
     40          6           0       -4.962139    0.035295   -0.475554
     41          6           0       -4.951672   -1.312892   -0.051629
     42          6           0       -6.134818    0.946020   -0.139865
     43          1           0        3.806802    0.718908   -2.303715
     44          1           0        2.020895    0.941445   -2.096246
     45          1           0        2.247344    2.804630    1.145947
     46          1           0        1.575606    1.174743    0.743807
     47          1           0        3.125512    3.278866   -2.112917
     48          1           0        3.618397    3.954273   -0.500755
     49          1           0        0.413802    2.053021   -1.233752
     50          1           0        1.255197    3.649169   -1.097174
     51          1           0        4.072047   -2.110491    1.929875
     52          1           0        5.831164    2.816247   -0.677231
     53          1           0        5.370835    2.122077   -2.277956
     54          1           0        3.643240   -4.334030    0.681363
     55          1           0        3.517230   -3.359889   -0.836894
     56          1           0        5.071208    4.448688   -3.206229
     57          1           0        6.743286    4.177522   -2.563702
     58          1           0        5.548069    5.141455   -1.603097
     59          1           0        1.569594   -1.279736   -2.139796
     60          1           0        5.805960   -2.376479   -0.360704
     61          1           0        5.833280   -4.181881   -0.525250
     62          1           0        5.927885   -3.415879    1.114742
     63          1           0        1.309548   -3.088160   -0.466216
     64          1           0        2.446685   -1.963123    3.547583
     65          1           0       -1.706906    1.843035   -0.245125
     66          1           0        1.005661    4.880146    1.212176
     67          1           0        0.124417   -2.391244    4.330843
     68          1           0       -1.643206   -3.083658    2.737112
     69          1           0       -3.504398    2.746324    1.223339
     70          1           0       -0.793085    5.775842    2.685848
     71          1           0       -3.051190    4.709791    2.693046
     72          1           0       -1.927631   -4.153710    0.445754
     73          1           0       -1.912831    0.016815   -1.997638
     74          1           0       -3.850975    1.573063   -1.534985
     75          1           0       -5.807458   -1.736561    0.509247
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981234      0.0545979      0.0418978
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2851.6852442573 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440810522459     A.U. after   14 cycles
             Convg  =    0.5881D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000187716   -0.000230503    0.000394684
      2        9           0.000048467   -0.000023248    0.000005279
      3        9          -0.000035781    0.000010697   -0.000016109
      4        9          -0.000059747    0.000024344   -0.000012287
      5        8          -0.000098472    0.000033748    0.000179483
      6        8          -0.000006354   -0.000071810    0.000087423
      7        8          -0.000078554   -0.000019189    0.000041264
      8        8           0.000326623    0.000013668   -0.000125802
      9        8          -0.000230042   -0.000051593   -0.000073326
     10        7           0.000325460    0.000083372   -0.000113450
     11        7          -0.000138614    0.000194929    0.000039681
     12        6           0.000078109    0.000156598   -0.000237480
     13        6          -0.000155488    0.000029364    0.000104266
     14        6           0.000094316   -0.000159697    0.000043000
     15        6          -0.000048935    0.000044055    0.000004974
     16        6           0.000101119    0.000299949   -0.000021655
     17        6           0.000041603   -0.000242974    0.000102716
     18        6          -0.000072141   -0.000060405    0.000014516
     19        6           0.000118870    0.000301023   -0.000151428
     20        6          -0.000073049    0.000012876   -0.000035719
     21        6           0.000213843    0.000154905   -0.000095537
     22        6          -0.000111891   -0.000281635    0.000134136
     23        6          -0.000061203   -0.000010921    0.000176964
     24        6          -0.000147924   -0.000122264    0.000129503
     25        6          -0.000024393   -0.000019505   -0.000004984
     26        6          -0.000063017    0.000028452   -0.000005125
     27        6          -0.000240089    0.000241815   -0.000083482
     28        6           0.000024810   -0.000042933   -0.000060427
     29        6           0.000083340    0.000072381   -0.000071442
     30        6           0.000030819    0.000010576    0.000005522
     31        6           0.000113939   -0.000306012    0.000262543
     32        6          -0.000109366    0.000104106   -0.000027810
     33        6           0.000014861    0.000073634   -0.000119831
     34        6           0.000093485   -0.000097106    0.000078501
     35        6           0.000063559    0.000025601   -0.000019159
     36        6          -0.000042996   -0.000003670    0.000015707
     37        6           0.000208423    0.000241051   -0.000037966
     38        6          -0.000032637   -0.000209194   -0.000038444
     39        6          -0.000176351    0.000100521    0.000001770
     40        6           0.000050225    0.000056746    0.000075896
     41        6           0.000064235   -0.000196700   -0.000090573
     42        6           0.000064933   -0.000046453   -0.000019685
     43        1          -0.000028214   -0.000030763   -0.000026254
     44        1           0.000033604   -0.000034269   -0.000091286
     45        1          -0.000054814   -0.000065084    0.000052044
     46        1           0.000031231    0.000035264    0.000055349
     47        1           0.000027283   -0.000028754   -0.000078301
     48        1          -0.000042850   -0.000083458    0.000025150
     49        1           0.000074372   -0.000002434   -0.000124854
     50        1           0.000031569    0.000040995    0.000017480
     51        1          -0.000000185   -0.000103767   -0.000012782
     52        1          -0.000012796   -0.000005365    0.000030216
     53        1           0.000059859   -0.000008047   -0.000041411
     54        1           0.000136004    0.000019760    0.000081759
     55        1           0.000001585    0.000092424   -0.000106428
     56        1           0.000026238    0.000004171   -0.000018469
     57        1          -0.000013767    0.000025952    0.000002197
     58        1           0.000000434   -0.000013174    0.000026438
     59        1          -0.000007194   -0.000000477   -0.000020661
     60        1           0.000020198   -0.000034130   -0.000026862
     61        1           0.000015553    0.000006681   -0.000025347
     62        1           0.000041464    0.000025731    0.000019111
     63        1          -0.000128695   -0.000005374   -0.000051612
     64        1          -0.000011429    0.000061068   -0.000047956
     65        1          -0.000017837   -0.000029117    0.000022836
     66        1          -0.000004830   -0.000002792   -0.000002745
     67        1           0.000008855   -0.000048601   -0.000024623
     68        1           0.000006865   -0.000080275   -0.000000332
     69        1          -0.000047602    0.000010177   -0.000034402
     70        1          -0.000010653   -0.000006238    0.000008671
     71        1           0.000002814   -0.000012631   -0.000012438
     72        1          -0.000132078    0.000115493    0.000013206
     73        1          -0.000028685    0.000029479   -0.000030000
     74        1           0.000016099   -0.000041062   -0.000018820
     75        1           0.000041322    0.000050014    0.000005014
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000394684 RMS     0.000101722

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000388482 RMS     0.000071690
 Search for a local minimum.
 Step number  37 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   33   34   35   36   37
 DE= -1.67D-05 DEPred=-1.31D-05 R= 1.27D+00
 SS=  1.41D+00  RLast= 1.46D-01 DXNew= 1.1759D+00 4.3688D-01
 Trust test= 1.27D+00 RLast= 1.46D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00042   0.00227   0.00244   0.00262   0.00343
     Eigenvalues ---    0.00372   0.00452   0.00472   0.00493   0.00513
     Eigenvalues ---    0.00626   0.00772   0.00884   0.01177   0.01247
     Eigenvalues ---    0.01418   0.01460   0.01561   0.01577   0.01669
     Eigenvalues ---    0.01734   0.01778   0.01846   0.01938   0.02026
     Eigenvalues ---    0.02145   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02162   0.02164   0.02177
     Eigenvalues ---    0.02181   0.02205   0.02222   0.02252   0.02274
     Eigenvalues ---    0.02307   0.02366   0.02399   0.02771   0.03137
     Eigenvalues ---    0.03571   0.03690   0.03767   0.03792   0.03998
     Eigenvalues ---    0.04198   0.04517   0.04795   0.04872   0.04906
     Eigenvalues ---    0.04958   0.04983   0.05222   0.05497   0.05512
     Eigenvalues ---    0.05629   0.05653   0.05686   0.05691   0.05723
     Eigenvalues ---    0.05829   0.06548   0.07410   0.08129   0.08232
     Eigenvalues ---    0.08361   0.08531   0.08612   0.09170   0.09462
     Eigenvalues ---    0.09634   0.10095   0.10348   0.10573   0.10717
     Eigenvalues ---    0.11984   0.12038   0.12217   0.12297   0.12457
     Eigenvalues ---    0.12996   0.13657   0.15554   0.15829   0.15940
     Eigenvalues ---    0.15959   0.15989   0.15996   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16005
     Eigenvalues ---    0.16007   0.16012   0.16022   0.16056   0.16075
     Eigenvalues ---    0.16296   0.16382   0.17524   0.18512   0.18969
     Eigenvalues ---    0.20510   0.21283   0.21492   0.21897   0.21992
     Eigenvalues ---    0.22047   0.22126   0.22162   0.22360   0.22455
     Eigenvalues ---    0.22740   0.23241   0.23474   0.23520   0.23658
     Eigenvalues ---    0.23722   0.23898   0.24600   0.24649   0.24819
     Eigenvalues ---    0.24956   0.25066   0.25376   0.25495   0.25744
     Eigenvalues ---    0.26292   0.27254   0.27925   0.28390   0.29068
     Eigenvalues ---    0.29541   0.29735   0.30102   0.30212   0.30339
     Eigenvalues ---    0.30953   0.31625   0.31730   0.32703   0.32969
     Eigenvalues ---    0.33408   0.33860   0.33898   0.33937   0.34009
     Eigenvalues ---    0.34057   0.34096   0.34133   0.34172   0.34244
     Eigenvalues ---    0.34261   0.34267   0.34271   0.34274   0.34285
     Eigenvalues ---    0.34341   0.34443   0.34527   0.34551   0.34918
     Eigenvalues ---    0.35120   0.35174   0.35192   0.35234   0.35264
     Eigenvalues ---    0.35270   0.35275   0.35302   0.35519   0.35612
     Eigenvalues ---    0.35786   0.36078   0.36273   0.37542   0.38098
     Eigenvalues ---    0.40079   0.41515   0.42300   0.42474   0.42840
     Eigenvalues ---    0.43850   0.44729   0.45734   0.45829   0.46217
     Eigenvalues ---    0.46384   0.46475   0.46542   0.46589   0.47162
     Eigenvalues ---    0.47328   0.48045   0.48413   0.50250   0.50729
     Eigenvalues ---    0.51489   0.51626   0.52176   0.52896   0.53828
     Eigenvalues ---    0.56975   0.61423   0.68826   0.70588   0.80516
     Eigenvalues ---    0.88020   0.95005   0.98709   1.358421000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-3.44734160D-06.
 DIIS coeffs:      1.27893      0.09906     -0.34261     -0.43483      0.39945
 Iteration  1 RMS(Cart)=  0.01198745 RMS(Int)=  0.00009481
 Iteration  2 RMS(Cart)=  0.00010607 RMS(Int)=  0.00000060
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000060
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64355   0.00030  -0.00008   0.00028   0.00020   2.64375
    R2        2.66967   0.00024  -0.00036   0.00032  -0.00004   2.66963
    R3        3.03277  -0.00002  -0.00018   0.00025   0.00006   3.03283
    R4        3.30977  -0.00019  -0.00008  -0.00027  -0.00036   3.30942
    R5        2.59487   0.00001   0.00015  -0.00002   0.00012   2.59499
    R6        2.59324  -0.00004  -0.00011  -0.00003  -0.00014   2.59310
    R7        2.59809   0.00001  -0.00004   0.00005   0.00001   2.59810
    R8        2.72439   0.00013  -0.00016   0.00030   0.00013   2.72453
    R9        2.60360   0.00004  -0.00010   0.00004  -0.00006   2.60354
   R10        2.58884  -0.00007  -0.00016  -0.00012  -0.00028   2.58855
   R11        1.84149   0.00001   0.00009   0.00000   0.00009   1.84158
   R12        2.33130   0.00007   0.00007   0.00000   0.00007   2.33138
   R13        2.66855   0.00011  -0.00019   0.00017  -0.00002   2.66853
   R14        1.88538  -0.00009   0.00001  -0.00013  -0.00012   1.88526
   R15        2.56228  -0.00009  -0.00028  -0.00005  -0.00032   2.56195
   R16        2.53040   0.00013   0.00007   0.00024   0.00031   2.53071
   R17        2.88884   0.00007   0.00005  -0.00032  -0.00027   2.88857
   R18        2.90231   0.00039   0.00020   0.00022   0.00042   2.90273
   R19        2.90199   0.00015  -0.00026   0.00054   0.00028   2.90227
   R20        2.81829   0.00024   0.00009   0.00001   0.00010   2.81839
   R21        2.12669   0.00002  -0.00006   0.00014   0.00008   2.12677
   R22        2.12069   0.00009   0.00006   0.00010   0.00016   2.12085
   R23        2.86316   0.00013  -0.00011   0.00000  -0.00012   2.86304
   R24        2.12347   0.00010  -0.00002   0.00019   0.00017   2.12364
   R25        2.12029   0.00007   0.00007   0.00002   0.00009   2.12038
   R26        2.86045   0.00004  -0.00009   0.00013   0.00004   2.86049
   R27        2.11936   0.00009   0.00003   0.00010   0.00013   2.11949
   R28        2.11988   0.00009   0.00011   0.00009   0.00020   2.12008
   R29        2.56454   0.00000  -0.00005  -0.00013  -0.00018   2.56436
   R30        2.83208   0.00000   0.00023  -0.00023  -0.00001   2.83207
   R31        2.78001  -0.00008  -0.00027  -0.00033  -0.00061   2.77940
   R32        2.81584   0.00018   0.00003   0.00025   0.00028   2.81612
   R33        2.12142   0.00013   0.00020   0.00011   0.00031   2.12174
   R34        2.12438  -0.00005  -0.00028   0.00010  -0.00017   2.12420
   R35        2.88631  -0.00015  -0.00056  -0.00008  -0.00064   2.88567
   R36        2.84081  -0.00027   0.00020  -0.00030  -0.00010   2.84070
   R37        2.14352  -0.00003  -0.00019   0.00005  -0.00014   2.14338
   R38        2.84846   0.00001   0.00000   0.00001   0.00001   2.84847
   R39        2.12229   0.00003   0.00000   0.00004   0.00005   2.12233
   R40        2.11946   0.00004   0.00000   0.00004   0.00004   2.11950
   R41        2.84808   0.00000  -0.00006   0.00005  -0.00001   2.84807
   R42        2.12057   0.00014   0.00016   0.00021   0.00038   2.12095
   R43        2.11970   0.00008   0.00003   0.00011   0.00015   2.11985
   R44        2.63939  -0.00014  -0.00005  -0.00012  -0.00016   2.63923
   R45        2.64461  -0.00019   0.00010  -0.00022  -0.00013   2.64449
   R46        2.64236   0.00011   0.00005   0.00014   0.00019   2.64256
   R47        2.64777  -0.00003  -0.00010   0.00002  -0.00008   2.64769
   R48        2.11062   0.00002  -0.00001   0.00004   0.00003   2.11065
   R49        2.11034   0.00003  -0.00001   0.00004   0.00003   2.11038
   R50        2.11063   0.00002  -0.00001   0.00004   0.00003   2.11066
   R51        2.11047   0.00002  -0.00004   0.00003  -0.00001   2.11046
   R52        2.11037   0.00002  -0.00001   0.00005   0.00004   2.11041
   R53        2.11098   0.00001  -0.00001   0.00000  -0.00002   2.11097
   R54        2.66160   0.00027   0.00013   0.00026   0.00039   2.66199
   R55        2.08670   0.00006   0.00014   0.00000   0.00013   2.08684
   R56        2.63416  -0.00006  -0.00008  -0.00013  -0.00021   2.63395
   R57        2.08094  -0.00002  -0.00002  -0.00004  -0.00006   2.08088
   R58        2.63567   0.00009   0.00003   0.00006   0.00009   2.63576
   R59        2.08154  -0.00004  -0.00002  -0.00003  -0.00005   2.08150
   R60        2.63238   0.00001   0.00003   0.00002   0.00006   2.63243
   R61        2.07964   0.00000   0.00001   0.00002   0.00004   2.07968
   R62        2.66581  -0.00011  -0.00024  -0.00012  -0.00036   2.66545
   R63        2.62954   0.00007   0.00008   0.00008   0.00017   2.62971
   R64        2.08036  -0.00001   0.00000  -0.00002  -0.00001   2.08035
   R65        2.07911   0.00004   0.00002   0.00005   0.00007   2.07917
   R66        2.63428   0.00000   0.00005  -0.00001   0.00004   2.63432
   R67        2.08155  -0.00005  -0.00015   0.00005  -0.00010   2.08145
   R68        2.63709  -0.00003  -0.00002  -0.00002  -0.00004   2.63705
   R69        2.07880   0.00001   0.00002   0.00003   0.00006   2.07885
   R70        2.07823   0.00000   0.00000   0.00000   0.00001   2.07824
   R71        2.65184   0.00017   0.00013   0.00026   0.00039   2.65222
   R72        2.64613  -0.00007  -0.00022  -0.00006  -0.00028   2.64585
   R73        2.08429   0.00005   0.00007   0.00005   0.00011   2.08441
   R74        2.63210   0.00011   0.00006   0.00032   0.00038   2.63248
   R75        2.08274   0.00003   0.00004  -0.00001   0.00004   2.08278
   R76        2.67076   0.00000  -0.00021  -0.00010  -0.00031   2.67045
   R77        2.87666   0.00003  -0.00018   0.00025   0.00007   2.87673
   R78        2.09278   0.00003   0.00001   0.00008   0.00009   2.09286
    A1        2.02299   0.00010  -0.00012   0.00019   0.00007   2.02306
    A2        1.93107  -0.00006   0.00006   0.00012   0.00017   1.93124
    A3        1.87592  -0.00025  -0.00043  -0.00005  -0.00048   1.87544
    A4        1.97708  -0.00001   0.00051  -0.00007   0.00044   1.97752
    A5        1.84167  -0.00004   0.00032  -0.00005   0.00027   1.84194
    A6        1.79487   0.00025  -0.00043  -0.00019  -0.00062   1.79425
    A7        2.07020   0.00002   0.00031   0.00034   0.00064   2.07084
    A8        1.89706   0.00000   0.00003  -0.00014  -0.00011   1.89695
    A9        2.19810   0.00001   0.00030  -0.00065  -0.00035   2.19774
   A10        2.10632   0.00009  -0.00037   0.00075   0.00038   2.10670
   A11        1.97070  -0.00009  -0.00011  -0.00008  -0.00019   1.97051
   A12        2.06459  -0.00004  -0.00014   0.00011  -0.00003   2.06456
   A13        1.94957  -0.00011   0.00045   0.00001   0.00046   1.95003
   A14        1.86112  -0.00004  -0.00022   0.00012  -0.00010   1.86102
   A15        1.83678   0.00009  -0.00021   0.00023   0.00002   1.83680
   A16        1.94978   0.00025   0.00032   0.00004   0.00036   1.95014
   A17        1.92649  -0.00005  -0.00013  -0.00026  -0.00040   1.92609
   A18        1.93613  -0.00015  -0.00023  -0.00012  -0.00035   1.93579
   A19        1.96607   0.00008   0.00015   0.00042   0.00057   1.96663
   A20        1.91481  -0.00005  -0.00019  -0.00015  -0.00033   1.91448
   A21        1.90078  -0.00001   0.00007  -0.00017  -0.00010   1.90068
   A22        1.88018  -0.00004  -0.00012   0.00001  -0.00011   1.88007
   A23        1.92499   0.00002   0.00036  -0.00006   0.00031   1.92530
   A24        1.87481  -0.00001  -0.00030  -0.00008  -0.00038   1.87443
   A25        1.99551   0.00012   0.00013  -0.00021  -0.00008   1.99543
   A26        1.87806  -0.00004  -0.00017   0.00001  -0.00016   1.87789
   A27        1.89133  -0.00002  -0.00014  -0.00002  -0.00016   1.89118
   A28        1.90974  -0.00011  -0.00014   0.00006  -0.00007   1.90967
   A29        1.91313   0.00003   0.00040   0.00008   0.00048   1.91361
   A30        1.87192   0.00002  -0.00010   0.00009  -0.00001   1.87191
   A31        1.98414   0.00002  -0.00019   0.00019   0.00000   1.98413
   A32        1.88409   0.00000   0.00006  -0.00005   0.00001   1.88410
   A33        1.89102   0.00001  -0.00010   0.00030   0.00020   1.89122
   A34        1.91495  -0.00003   0.00001  -0.00029  -0.00028   1.91467
   A35        1.90047   0.00000   0.00018  -0.00001   0.00018   1.90064
   A36        1.88680   0.00000   0.00004  -0.00016  -0.00012   1.88668
   A37        2.03767   0.00004   0.00054  -0.00007   0.00047   2.03814
   A38        2.11268   0.00003  -0.00030   0.00016  -0.00014   2.11254
   A39        2.12983  -0.00008  -0.00021  -0.00009  -0.00030   2.12953
   A40        2.20594   0.00017  -0.00032   0.00012  -0.00020   2.20574
   A41        2.05901   0.00002   0.00018   0.00008   0.00026   2.05926
   A42        2.01813  -0.00019   0.00013  -0.00020  -0.00007   2.01806
   A43        1.94301   0.00004   0.00013   0.00056   0.00069   1.94370
   A44        1.91625   0.00007   0.00013  -0.00006   0.00008   1.91633
   A45        1.91977  -0.00007  -0.00002  -0.00013  -0.00015   1.91961
   A46        1.91786  -0.00002  -0.00008   0.00000  -0.00008   1.91778
   A47        1.89287  -0.00002  -0.00009  -0.00011  -0.00020   1.89268
   A48        1.87261  -0.00002  -0.00009  -0.00029  -0.00038   1.87223
   A49        1.96826   0.00018   0.00044   0.00017   0.00061   1.96887
   A50        1.92787   0.00001  -0.00071  -0.00030  -0.00101   1.92686
   A51        1.87466  -0.00012  -0.00011  -0.00027  -0.00038   1.87428
   A52        1.94319  -0.00017   0.00001  -0.00001   0.00000   1.94319
   A53        1.86583   0.00005   0.00017   0.00051   0.00069   1.86652
   A54        1.87946   0.00004   0.00021  -0.00010   0.00011   1.87957
   A55        1.93777   0.00003   0.00004   0.00002   0.00006   1.93783
   A56        1.90679   0.00000  -0.00008   0.00003  -0.00004   1.90675
   A57        1.92079  -0.00005  -0.00020  -0.00018  -0.00037   1.92042
   A58        1.91729  -0.00002   0.00004  -0.00002   0.00002   1.91731
   A59        1.91224   0.00001   0.00012   0.00001   0.00013   1.91236
   A60        1.86765   0.00002   0.00007   0.00014   0.00021   1.86786
   A61        1.94718  -0.00011  -0.00043  -0.00009  -0.00052   1.94665
   A62        2.11188   0.00007   0.00030   0.00008   0.00039   2.11227
   A63        2.22312   0.00003   0.00019  -0.00001   0.00018   2.22331
   A64        1.95048   0.00006   0.00027   0.00022   0.00049   1.95097
   A65        1.89394  -0.00007  -0.00071   0.00015  -0.00056   1.89337
   A66        1.91803   0.00007   0.00039   0.00019   0.00058   1.91860
   A67        1.90926   0.00003   0.00024  -0.00005   0.00019   1.90945
   A68        1.91607  -0.00009  -0.00030  -0.00036  -0.00066   1.91541
   A69        1.87435   0.00000   0.00010  -0.00016  -0.00005   1.87429
   A70        2.10429  -0.00025   0.00017  -0.00051  -0.00033   2.10396
   A71        2.09327   0.00012  -0.00038   0.00038   0.00001   2.09327
   A72        2.08560   0.00012   0.00020   0.00012   0.00032   2.08592
   A73        2.10916  -0.00001  -0.00030  -0.00020  -0.00050   2.10866
   A74        2.09322   0.00005   0.00037   0.00023   0.00060   2.09382
   A75        2.08068  -0.00004  -0.00008  -0.00004  -0.00012   2.08056
   A76        1.93510  -0.00002  -0.00007  -0.00003  -0.00010   1.93500
   A77        1.92229  -0.00001  -0.00004  -0.00004  -0.00008   1.92221
   A78        1.93211  -0.00002  -0.00006  -0.00003  -0.00009   1.93202
   A79        1.89204   0.00002   0.00005   0.00002   0.00007   1.89211
   A80        1.88980   0.00002   0.00007   0.00005   0.00012   1.88992
   A81        1.89129   0.00002   0.00005   0.00003   0.00009   1.89138
   A82        1.93175  -0.00005  -0.00019  -0.00007  -0.00027   1.93148
   A83        1.92084  -0.00002  -0.00009  -0.00008  -0.00017   1.92067
   A84        1.93531  -0.00002  -0.00003  -0.00002  -0.00005   1.93526
   A85        1.89427   0.00002   0.00003  -0.00002   0.00001   1.89428
   A86        1.88747   0.00005   0.00023   0.00021   0.00044   1.88791
   A87        1.89308   0.00002   0.00007  -0.00001   0.00006   1.89314
   A88        2.10558  -0.00006  -0.00020  -0.00006  -0.00026   2.10532
   A89        2.07693  -0.00008  -0.00023  -0.00013  -0.00035   2.07658
   A90        2.10034   0.00014   0.00045   0.00017   0.00061   2.10095
   A91        2.09554  -0.00004  -0.00014  -0.00005  -0.00019   2.09535
   A92        2.09529  -0.00005  -0.00031  -0.00009  -0.00040   2.09489
   A93        2.09235   0.00009   0.00045   0.00014   0.00059   2.09295
   A94        2.10086   0.00000   0.00011   0.00004   0.00015   2.10101
   A95        2.09349   0.00001   0.00002   0.00002   0.00004   2.09353
   A96        2.08883  -0.00001  -0.00014  -0.00005  -0.00019   2.08864
   A97        2.10067   0.00001  -0.00002  -0.00002  -0.00004   2.10063
   A98        2.08763  -0.00001   0.00004   0.00005   0.00009   2.08772
   A99        2.09489  -0.00001  -0.00003  -0.00003  -0.00005   2.09483
   A100       2.09774   0.00000   0.00015  -0.00021  -0.00006   2.09769
   A101       2.10514   0.00006  -0.00019   0.00026   0.00007   2.10521
   A102       2.08027  -0.00005   0.00003  -0.00005  -0.00002   2.08025
   A103       2.10987   0.00004  -0.00002   0.00009   0.00007   2.10994
   A104       2.08899   0.00001   0.00022   0.00003   0.00025   2.08924
   A105       2.08429  -0.00005  -0.00019  -0.00013  -0.00032   2.08397
   A106       2.08770  -0.00001   0.00010  -0.00004   0.00006   2.08776
   A107       2.10496   0.00001   0.00006   0.00006   0.00013   2.10508
   A108       2.09052   0.00000  -0.00017  -0.00002  -0.00019   2.09034
   A109       2.09670  -0.00001  -0.00005  -0.00006  -0.00011   2.09659
   A110       2.09410  -0.00002  -0.00018  -0.00008  -0.00026   2.09384
   A111       2.09239   0.00003   0.00023   0.00013   0.00036   2.09276
   A112       2.09652   0.00004   0.00013   0.00004   0.00017   2.09669
   A113       2.09245  -0.00002  -0.00009  -0.00004  -0.00013   2.09232
   A114       2.09422  -0.00002  -0.00004   0.00000  -0.00004   2.09418
   A115       2.09094  -0.00001  -0.00009   0.00004  -0.00006   2.09088
   A116       2.09587   0.00000   0.00003  -0.00003   0.00001   2.09587
   A117       2.09638   0.00001   0.00006  -0.00001   0.00005   2.09643
   A118       2.04829  -0.00004   0.00013  -0.00017  -0.00004   2.04826
   A119       2.09742  -0.00001  -0.00031   0.00020  -0.00011   2.09732
   A120       2.13708   0.00005   0.00019  -0.00003   0.00015   2.13724
   A121       2.07952  -0.00001  -0.00012  -0.00003  -0.00016   2.07937
   A122       2.09846  -0.00002   0.00010  -0.00014  -0.00004   2.09842
   A123       2.10519   0.00002   0.00003   0.00017   0.00020   2.10539
   A124       2.06633  -0.00002   0.00001   0.00003   0.00004   2.06637
   A125       2.11040   0.00004   0.00008   0.00023   0.00031   2.11071
   A126       2.10646  -0.00002  -0.00009  -0.00025  -0.00035   2.10611
   A127       2.07658   0.00003   0.00003   0.00003   0.00006   2.07664
   A128       2.10016  -0.00002  -0.00099  -0.00045  -0.00145   2.09872
   A129       2.10629  -0.00001   0.00097   0.00043   0.00140   2.10769
   A130       2.14225  -0.00001   0.00004  -0.00009  -0.00006   2.14219
   A131       2.03364  -0.00005  -0.00028  -0.00021  -0.00049   2.03315
   A132       2.10729   0.00006   0.00025   0.00030   0.00055   2.10784
   A133       1.82498  -0.00004  -0.00008  -0.00009  -0.00017   1.82481
   A134       1.81950   0.00001  -0.00010  -0.00001  -0.00011   1.81939
   A135       1.99196   0.00008  -0.00029  -0.00003  -0.00032   1.99165
   A136       1.82232   0.00006   0.00021   0.00003   0.00024   1.82256
   A137       2.00198  -0.00001   0.00031   0.00025   0.00056   2.00254
   A138       1.98311  -0.00010  -0.00005  -0.00017  -0.00021   1.98289
    D1        2.59280   0.00005  -0.00285   0.00063  -0.00223   2.59057
    D2       -0.69485   0.00009  -0.00453   0.00083  -0.00370  -0.69855
    D3        0.28729  -0.00003  -0.00319   0.00032  -0.00287   0.28442
    D4       -3.00035   0.00001  -0.00487   0.00052  -0.00435  -3.00470
    D5       -1.69154  -0.00012  -0.00355   0.00052  -0.00303  -1.69456
    D6        1.30401  -0.00008  -0.00522   0.00072  -0.00450   1.29950
    D7        1.19227  -0.00001  -0.00264  -0.00311  -0.00575   1.18652
    D8       -1.92023   0.00001  -0.00310  -0.00308  -0.00618  -1.92642
    D9       -2.92223  -0.00005  -0.00283  -0.00294  -0.00577  -2.92800
   D10        0.24846  -0.00003  -0.00329  -0.00292  -0.00621   0.24225
   D11       -0.84626   0.00004  -0.00231  -0.00313  -0.00545  -0.85170
   D12        2.32443   0.00006  -0.00278  -0.00311  -0.00588   2.31854
   D13       -0.74418   0.00001   0.00236   0.00151   0.00387  -0.74031
   D14        1.39054   0.00022   0.00287   0.00164   0.00452   1.39505
   D15       -2.83499   0.00007   0.00241   0.00168   0.00408  -2.83091
   D16       -2.88155   0.00001  -0.00083  -0.00139  -0.00223  -2.88377
   D17        0.30468   0.00009  -0.00202  -0.00120  -0.00322   0.30146
   D18       -0.72733   0.00002   0.00708  -0.00248   0.00460  -0.72273
   D19        2.49583   0.00001   0.00668  -0.00253   0.00415   2.49998
   D20       -0.85181  -0.00007   0.00217  -0.00233  -0.00016  -0.85196
   D21        2.29842  -0.00001   0.00359  -0.00312   0.00046   2.29888
   D22        2.42609  -0.00012   0.00376  -0.00258   0.00118   2.42726
   D23       -0.70688  -0.00006   0.00517  -0.00338   0.00180  -0.70508
   D24       -3.11383   0.00005   0.00029   0.00018   0.00047  -3.11336
   D25       -0.00204   0.00003   0.00076   0.00016   0.00092  -0.00113
   D26        0.00014  -0.00003  -0.00057  -0.00061  -0.00118  -0.00104
   D27        3.13802  -0.00003   0.00019  -0.00063  -0.00044   3.13758
   D28        0.75901  -0.00005  -0.00074  -0.00092  -0.00166   0.75735
   D29       -1.33529  -0.00003  -0.00055  -0.00111  -0.00166  -1.33696
   D30        2.90042   0.00002  -0.00013  -0.00083  -0.00096   2.89946
   D31       -1.32403  -0.00009  -0.00098  -0.00111  -0.00209  -1.32612
   D32        2.86486  -0.00007  -0.00079  -0.00130  -0.00209   2.86276
   D33        0.81739  -0.00002  -0.00036  -0.00102  -0.00139   0.81600
   D34        2.79618  -0.00004  -0.00081  -0.00080  -0.00161   2.79457
   D35        0.70188  -0.00001  -0.00062  -0.00099  -0.00161   0.70027
   D36       -1.34559   0.00003  -0.00020  -0.00071  -0.00091  -1.34650
   D37        2.95500  -0.00009  -0.00193  -0.00028  -0.00221   2.95279
   D38        0.82991   0.00000  -0.00171  -0.00024  -0.00194   0.82797
   D39       -1.18894   0.00001  -0.00143  -0.00034  -0.00176  -1.19070
   D40       -1.19360  -0.00011  -0.00133  -0.00016  -0.00149  -1.19510
   D41        2.96449  -0.00002  -0.00111  -0.00012  -0.00123   2.96327
   D42        0.94565   0.00000  -0.00083  -0.00021  -0.00104   0.94460
   D43        0.96394  -0.00010  -0.00144  -0.00056  -0.00200   0.96194
   D44       -1.16115  -0.00001  -0.00122  -0.00051  -0.00173  -1.16288
   D45        3.10319   0.00001  -0.00094  -0.00061  -0.00155   3.10163
   D46        0.77660   0.00002  -0.00033   0.00086   0.00054   0.77713
   D47        2.90525  -0.00001  -0.00039   0.00058   0.00019   2.90544
   D48       -1.33858   0.00000  -0.00037   0.00054   0.00017  -1.33842
   D49       -1.32945   0.00012  -0.00067   0.00085   0.00019  -1.32926
   D50        0.79920   0.00010  -0.00073   0.00058  -0.00016   0.79904
   D51        2.83855   0.00010  -0.00071   0.00053  -0.00018   2.83837
   D52        2.78290  -0.00006  -0.00081   0.00108   0.00026   2.78316
   D53       -1.37163  -0.00008  -0.00088   0.00080  -0.00008  -1.37172
   D54        0.66772  -0.00008  -0.00086   0.00075  -0.00011   0.66761
   D55        2.84840   0.00001  -0.00157   0.00001  -0.00156   2.84684
   D56       -0.37562   0.00002  -0.00117   0.00007  -0.00110  -0.37672
   D57       -1.32061  -0.00002  -0.00180   0.00010  -0.00169  -1.32230
   D58        1.73855  -0.00001  -0.00139   0.00016  -0.00123   1.73732
   D59        0.72063  -0.00005  -0.00203  -0.00002  -0.00204   0.71858
   D60       -2.50339  -0.00003  -0.00163   0.00004  -0.00159  -2.50498
   D61       -2.94260   0.00009   0.00214   0.00085   0.00299  -2.93961
   D62        1.21287   0.00003   0.00206   0.00053   0.00258   1.21545
   D63       -0.84397   0.00005   0.00210   0.00100   0.00309  -0.84088
   D64       -0.83499   0.00003   0.00190   0.00077   0.00267  -0.83232
   D65       -2.96271  -0.00002   0.00182   0.00044   0.00226  -2.96045
   D66        1.26364   0.00000   0.00185   0.00091   0.00277   1.26640
   D67        1.21324   0.00001   0.00192   0.00097   0.00289   1.21613
   D68       -0.91448  -0.00005   0.00184   0.00064   0.00248  -0.91200
   D69       -2.97133  -0.00003   0.00188   0.00111   0.00299  -2.96833
   D70        3.12757   0.00000  -0.00109  -0.00080  -0.00189   3.12568
   D71       -1.03841  -0.00001  -0.00107  -0.00079  -0.00185  -1.04027
   D72        1.00736   0.00000  -0.00114  -0.00070  -0.00184   1.00552
   D73        1.01612   0.00000  -0.00104  -0.00066  -0.00170   1.01442
   D74        3.13332   0.00000  -0.00102  -0.00065  -0.00166   3.13165
   D75       -1.10409   0.00000  -0.00109  -0.00056  -0.00165  -1.10575
   D76       -1.04572   0.00002  -0.00120  -0.00030  -0.00150  -1.04722
   D77        1.07148   0.00002  -0.00118  -0.00029  -0.00147   1.07001
   D78        3.11725   0.00002  -0.00125  -0.00020  -0.00145   3.11580
   D79       -0.14145   0.00007   0.00289   0.00024   0.00313  -0.13832
   D80        2.98364   0.00000   0.00210   0.00013   0.00223   2.98587
   D81        3.08607   0.00005   0.00243   0.00019   0.00262   3.08869
   D82       -0.07202  -0.00001   0.00164   0.00008   0.00172  -0.07030
   D83        0.98572  -0.00003  -0.00164  -0.00011  -0.00175   0.98397
   D84       -1.20109   0.00005  -0.00144   0.00000  -0.00144  -1.20253
   D85        3.03692   0.00006  -0.00124   0.00044  -0.00080   3.03612
   D86       -2.13971   0.00003  -0.00086  -0.00001  -0.00087  -2.14058
   D87        1.95666   0.00011  -0.00066   0.00011  -0.00056   1.95611
   D88       -0.08851   0.00012  -0.00047   0.00055   0.00008  -0.08843
   D89        0.13272  -0.00006  -0.00001   0.00041   0.00040   0.13312
   D90       -2.95663   0.00004  -0.00138   0.00064  -0.00075  -2.95737
   D91       -3.02360  -0.00011  -0.00072   0.00032  -0.00040  -3.02401
   D92        0.17024  -0.00002  -0.00209   0.00054  -0.00155   0.16868
   D93       -1.94040  -0.00009  -0.00580  -0.00341  -0.00922  -1.94962
   D94        1.21784  -0.00007  -0.00493  -0.00277  -0.00770   1.21014
   D95        0.18638   0.00002  -0.00560  -0.00311  -0.00871   0.17767
   D96       -2.93855   0.00004  -0.00473  -0.00247  -0.00720  -2.94575
   D97        2.22836  -0.00002  -0.00580  -0.00353  -0.00933   2.21903
   D98       -0.89658   0.00000  -0.00493  -0.00288  -0.00781  -0.90439
   D99        1.29202  -0.00002  -0.00072   0.00177   0.00105   1.29306
   D100      -2.88445   0.00001  -0.00073   0.00195   0.00122  -2.88323
   D101      -0.83968   0.00001  -0.00080   0.00195   0.00115  -0.83853
   D102      -2.81270   0.00000  -0.00131   0.00150   0.00018  -2.81251
   D103      -0.70597   0.00004  -0.00132   0.00167   0.00035  -0.70562
   D104       1.33879   0.00003  -0.00138   0.00167   0.00029   1.33908
   D105      -0.76438  -0.00001  -0.00095   0.00168   0.00073  -0.76365
   D106       1.34235   0.00002  -0.00095   0.00185   0.00090   1.34325
   D107      -2.89607   0.00002  -0.00102   0.00185   0.00083  -2.89524
   D108       1.32568   0.00014  -0.00166   0.00138  -0.00028   1.32540
   D109      -1.80794   0.00012  -0.00199   0.00168  -0.00031  -1.80824
   D110      -0.87527   0.00003  -0.00171   0.00139  -0.00032  -0.87559
   D111       2.27430   0.00000  -0.00204   0.00169  -0.00035   2.27395
   D112      -2.91530   0.00004  -0.00206   0.00084  -0.00122  -2.91652
   D113       0.23427   0.00001  -0.00238   0.00113  -0.00125   0.23302
   D114      -1.04725   0.00001  -0.00045  -0.00045  -0.00090  -1.04814
   D115      -3.14138   0.00001  -0.00044  -0.00043  -0.00087   3.14094
   D116       1.05052   0.00001  -0.00045  -0.00042  -0.00087   1.04965
   D117       3.12491   0.00000  -0.00041  -0.00049  -0.00090   3.12402
   D118       1.03078   0.00001  -0.00040  -0.00047  -0.00087   1.02991
   D119      -1.06050   0.00001  -0.00040  -0.00047  -0.00087  -1.06137
   D120       1.07797  -0.00002  -0.00059  -0.00065  -0.00124   1.07674
   D121      -1.01616  -0.00002  -0.00058  -0.00063  -0.00121  -1.01737
   D122      -3.10744  -0.00002  -0.00058  -0.00063  -0.00121  -3.10865
   D123      -1.02118  -0.00003  -0.00205   0.00016  -0.00189  -1.02307
   D124      -3.11500  -0.00002  -0.00190   0.00028  -0.00162  -3.11662
   D125       1.07357  -0.00001  -0.00191   0.00036  -0.00155   1.07202
   D126      -3.11895   0.00000  -0.00149  -0.00013  -0.00162  -3.12058
   D127       1.07041   0.00001  -0.00134  -0.00001  -0.00135   1.06906
   D128      -1.02420   0.00002  -0.00135   0.00007  -0.00128  -1.02549
   D129       1.11164   0.00003  -0.00158   0.00030  -0.00128   1.11035
   D130      -0.98218   0.00004  -0.00144   0.00042  -0.00101  -0.98319
   D131      -3.07680   0.00005  -0.00144   0.00050  -0.00094  -3.07774
   D132      -3.07685  -0.00005   0.00021   0.00054   0.00075  -3.07610
   D133       0.03703  -0.00002   0.00126  -0.00031   0.00096   0.03798
   D134       0.05680  -0.00003   0.00054   0.00024   0.00078   0.05758
   D135      -3.11251   0.00001   0.00159  -0.00060   0.00099  -3.11152
   D136       3.12170   0.00001  -0.00007  -0.00080  -0.00087   3.12082
   D137      -0.01722   0.00001   0.00020  -0.00096  -0.00076  -0.01798
   D138      -0.01200  -0.00002  -0.00039  -0.00051  -0.00090  -0.01291
   D139       3.13227  -0.00001  -0.00013  -0.00066  -0.00079   3.13147
   D140      -3.12492   0.00003   0.00097   0.00106   0.00202  -3.12290
   D141       0.01873   0.00001   0.00084   0.00091   0.00176   0.02049
   D142       0.00014   0.00001   0.00010   0.00042   0.00052   0.00066
   D143      -3.13940  -0.00001  -0.00002   0.00027   0.00026  -3.13914
   D144       3.12677  -0.00003  -0.00071  -0.00082  -0.00153   3.12524
   D145      -0.01595  -0.00002  -0.00032  -0.00082  -0.00114  -0.01709
   D146       0.00156   0.00000   0.00015  -0.00018  -0.00003   0.00153
   D147      -3.14116   0.00000   0.00054  -0.00018   0.00036  -3.14080
   D148       3.08529   0.00012   0.00090  -0.00053   0.00037   3.08566
   D149      -0.06481   0.00005  -0.00050   0.00025  -0.00025  -0.06506
   D150      -0.02822   0.00008  -0.00015   0.00033   0.00017  -0.02804
   D151       3.10487   0.00002  -0.00155   0.00111  -0.00044   3.10443
   D152      -0.02449   0.00003   0.00021   0.00028   0.00049  -0.02400
   D153       3.12651   0.00003  -0.00031   0.00103   0.00072   3.12724
   D154       3.11443   0.00003  -0.00006   0.00044   0.00038   3.11481
   D155      -0.01775   0.00003  -0.00058   0.00119   0.00061  -0.01714
   D156      -0.00151  -0.00001  -0.00024  -0.00032  -0.00056  -0.00207
   D157       3.13967  -0.00002  -0.00036  -0.00054  -0.00091   3.13876
   D158       3.13803   0.00001  -0.00012  -0.00017  -0.00029   3.13774
   D159      -0.00398   0.00000  -0.00024  -0.00040  -0.00064  -0.00461
   D160      -0.00189  -0.00001  -0.00026  -0.00017  -0.00043  -0.00232
   D161       3.13976   0.00000   0.00002  -0.00011  -0.00009   3.13967
   D162       3.14084  -0.00002  -0.00066  -0.00017  -0.00082   3.14002
   D163      -0.00069   0.00000  -0.00038  -0.00010  -0.00048  -0.00118
   D164      -3.12203  -0.00010  -0.00109   0.00031  -0.00077  -3.12281
   D165       0.02439  -0.00010  -0.00081  -0.00081  -0.00161   0.02278
   D166       0.02810  -0.00003   0.00031  -0.00047  -0.00016   0.02795
   D167      -3.10866  -0.00004   0.00059  -0.00159  -0.00100  -3.10966
   D168       0.01612  -0.00001  -0.00017   0.00021   0.00004   0.01616
   D169      -3.13026  -0.00001  -0.00044   0.00132   0.00088  -3.12938
   D170      -3.13486  -0.00001   0.00035  -0.00054  -0.00019  -3.13505
   D171       0.00194  -0.00001   0.00008   0.00057   0.00065   0.00259
   D172       0.00119   0.00000   0.00013  -0.00003   0.00009   0.00128
   D173      -3.14032  -0.00001   0.00004  -0.00016  -0.00012  -3.14044
   D174      -3.13999   0.00001   0.00025   0.00019   0.00044  -3.13955
   D175       0.00169   0.00000   0.00016   0.00007   0.00023   0.00192
   D176       0.00051   0.00001   0.00012   0.00028   0.00040   0.00091
   D177      -3.14117   0.00002   0.00021   0.00040   0.00061  -3.14056
   D178      -3.14114   0.00000  -0.00016   0.00021   0.00006  -3.14108
   D179       0.00036   0.00001  -0.00007   0.00034   0.00027   0.00063
   D180       3.11004  -0.00003   0.00010   0.00056   0.00066   3.11070
   D181      -0.03726  -0.00002   0.00084   0.00006   0.00090  -0.03636
   D182      -0.00094  -0.00001  -0.00039   0.00059   0.00021  -0.00073
   D183       3.13495   0.00001   0.00036   0.00009   0.00044   3.13540
   D184       0.00573  -0.00002  -0.00018  -0.00089  -0.00107   0.00466
   D185      -3.13942   0.00001  -0.00064  -0.00019  -0.00083  -3.14025
   D186      -3.13014  -0.00003  -0.00093  -0.00038  -0.00131  -3.13145
   D187       0.00789   0.00000  -0.00138   0.00032  -0.00107   0.00683
   D188      -0.00749   0.00001   0.00036   0.00047   0.00083  -0.00666
   D189       3.11525   0.00001   0.00084   0.00082   0.00165   3.11691
   D190       3.13766  -0.00001   0.00081  -0.00022   0.00059   3.13824
   D191      -0.02278  -0.00002   0.00129   0.00012   0.00141  -0.02138
   D192       0.00472   0.00001   0.00002   0.00029   0.00031   0.00502
   D193      -3.13301   0.00000  -0.00077   0.00032  -0.00046  -3.13347
   D194      -3.11796   0.00001  -0.00044  -0.00005  -0.00049  -3.11845
   D195       0.02749   0.00001  -0.00123  -0.00002  -0.00125   0.02624
   D196       0.78949   0.00003   0.02016   0.01835   0.03851   0.82800
   D197       2.89476   0.00003   0.02006   0.01841   0.03847   2.93323
   D198      -1.29377   0.00003   0.02055   0.01851   0.03906  -1.25470
   D199      -2.37127   0.00003   0.02064   0.01869   0.03933  -2.33194
   D200      -0.26601   0.00003   0.02054   0.01875   0.03929  -0.22671
   D201       1.82865   0.00003   0.02103   0.01885   0.03989   1.86854
         Item               Value     Threshold  Converged?
 Maximum Force            0.000388     0.000450     YES
 RMS     Force            0.000072     0.000300     YES
 Maximum Displacement     0.098211     0.001800     NO 
 RMS     Displacement     0.011992     0.001200     NO 
 Predicted change in Energy=-6.781107D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.563217   -2.777556   -1.337127
      2          9           0       -6.591417    1.687234   -1.195980
      3          9           0       -7.258715    0.288133    0.324851
      4          9           0       -5.859741    1.866939    0.838060
      5          8           0        4.234009    1.446125    0.437887
      6          8           0        2.355885   -1.634344   -1.688997
      7          8           0        4.943133    0.066122    1.941472
      8          8           0       -2.046216   -3.712271   -2.259223
      9          8           0       -0.488024   -1.974218   -1.777985
     10          7           0       -1.295785   -3.471530    0.085055
     11          7           0       -3.935196   -2.148568   -0.305096
     12          6           0        3.218485    1.821140   -0.514341
     13          6           0        2.974469    0.718974   -1.544974
     14          6           0        1.950954    2.133805    0.295034
     15          6           0        3.756101    3.085271   -1.201117
     16          6           0        2.914135   -0.639024   -0.931331
     17          6           0        3.469811   -0.907665    0.277185
     18          6           0        0.846693    2.794250   -0.504849
     19          6           0        3.412975   -2.212987    1.011288
     20          6           0        5.215201    2.990648   -1.592752
     21          6           0        4.224417    0.164589    0.943576
     22          6           0        3.960441   -3.378249    0.190153
     23          6           0        2.012827   -2.487516    1.484509
     24          6           0       -0.229215    3.317132    0.383853
     25          6           0        5.673679    4.251484   -2.279907
     26          6           0        5.464177   -3.338960    0.096920
     27          6           0        1.032302   -2.918547    0.588225
     28          6           0        1.681962   -2.302016    2.831523
     29          6           0       -1.502017    2.737958    0.384996
     30          6           0        0.022701    4.415906    1.215902
     31          6           0       -0.298277   -3.100787    1.013291
     32          6           0        0.378442   -2.531974    3.268219
     33          6           0       -0.616256   -2.919289    2.375436
     34          6           0       -2.508687    3.248780    1.204199
     35          6           0       -0.982819    4.923505    2.035530
     36          6           0       -2.250977    4.341195    2.030944
     37          6           0       -2.867988   -1.663435   -0.986059
     38          6           0       -2.801319   -0.335299   -1.434848
     39          6           0       -3.873222    0.526972   -1.174361
     40          6           0       -4.967598    0.029534   -0.470459
     41          6           0       -4.958216   -1.321226   -0.055335
     42          6           0       -6.141911    0.938701   -0.136099
     43          1           0        3.807512    0.716220   -2.301703
     44          1           0        2.021830    0.940421   -2.095432
     45          1           0        2.248243    2.804710    1.146148
     46          1           0        1.572226    1.176925    0.742201
     47          1           0        3.131403    3.275508   -2.112994
     48          1           0        3.623291    3.951569   -0.500728
     49          1           0        0.414775    2.059383   -1.235632
     50          1           0        1.263750    3.651422   -1.100564
     51          1           0        4.073724   -2.115368    1.928000
     52          1           0        5.834429    2.810605   -0.673257
     53          1           0        5.374341    2.113025   -2.272767
     54          1           0        3.642034   -4.337703    0.677750
     55          1           0        3.516330   -3.362136   -0.839838
     56          1           0        5.080323    4.437200   -3.207764
     57          1           0        6.750984    4.165901   -2.561417
     58          1           0        5.555122    5.133986   -1.605643
     59          1           0        1.568687   -1.278961   -2.140349
     60          1           0        5.805481   -2.381735   -0.366210
     61          1           0        5.831153   -4.187257   -0.529915
     62          1           0        5.928189   -3.420773    1.109765
     63          1           0        1.309873   -3.089668   -0.466841
     64          1           0        2.450718   -1.971594    3.547329
     65          1           0       -1.712848    1.872262   -0.262599
     66          1           0        1.021765    4.877424    1.219813
     67          1           0        0.127661   -2.397379    4.331662
     68          1           0       -1.641704   -3.084715    2.738263
     69          1           0       -3.509568    2.788998    1.197746
     70          1           0       -0.775902    5.785389    2.687085
     71          1           0       -3.044903    4.742738    2.677401
     72          1           0       -1.929043   -4.152254    0.446831
     73          1           0       -1.912162    0.022442   -1.980812
     74          1           0       -3.852619    1.575227   -1.514200
     75          1           0       -5.815852   -1.749501    0.499271
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979854      0.0545534      0.0418263
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2850.7712267393 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440819967584     A.U. after   14 cycles
             Convg  =    0.4315D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000031695   -0.000170332    0.000287640
      2        9           0.000032544    0.000013324    0.000032363
      3        9          -0.000011918    0.000012833    0.000007458
      4        9          -0.000037908    0.000003516   -0.000008385
      5        8          -0.000068717   -0.000055248    0.000035945
      6        8          -0.000005423   -0.000100830   -0.000092241
      7        8          -0.000068424    0.000032245    0.000055282
      8        8           0.000206473    0.000049743   -0.000096238
      9        8          -0.000232433   -0.000003856   -0.000050429
     10        7           0.000214519   -0.000001326   -0.000116079
     11        7          -0.000056667    0.000082593    0.000036747
     12        6           0.000003646    0.000041917   -0.000109370
     13        6          -0.000057852    0.000037312    0.000017982
     14        6           0.000035759   -0.000022067    0.000067881
     15        6          -0.000062703    0.000018054    0.000021066
     16        6           0.000025440    0.000096584   -0.000080603
     17        6           0.000002958   -0.000015979    0.000042183
     18        6           0.000060904   -0.000063088    0.000062156
     19        6           0.000109161    0.000035619   -0.000091431
     20        6          -0.000036332    0.000002972    0.000004960
     21        6           0.000033580   -0.000012545    0.000024316
     22        6          -0.000007891   -0.000064996    0.000078158
     23        6          -0.000014639    0.000095476    0.000144663
     24        6          -0.000056412   -0.000044214    0.000013369
     25        6          -0.000006217   -0.000001580    0.000007853
     26        6          -0.000031157    0.000016472    0.000012354
     27        6          -0.000062194    0.000179160   -0.000031893
     28        6           0.000015587   -0.000071501   -0.000029358
     29        6           0.000036703    0.000024146   -0.000048967
     30        6           0.000028209    0.000014924   -0.000003278
     31        6          -0.000019986   -0.000098558    0.000083001
     32        6          -0.000023009    0.000055507    0.000021263
     33        6          -0.000023263   -0.000038688    0.000007634
     34        6           0.000006778   -0.000034825    0.000024795
     35        6           0.000027321    0.000006914   -0.000013975
     36        6          -0.000019100    0.000016235   -0.000004368
     37        6           0.000000791    0.000096228   -0.000084177
     38        6           0.000011597   -0.000136442   -0.000008273
     39        6          -0.000068516    0.000085913   -0.000017160
     40        6          -0.000026755    0.000025447    0.000017412
     41        6           0.000056472   -0.000130586   -0.000028104
     42        6           0.000036728   -0.000034552   -0.000037040
     43        1          -0.000003361    0.000002238   -0.000024292
     44        1           0.000037751   -0.000015845   -0.000035514
     45        1          -0.000029331   -0.000017696    0.000021154
     46        1           0.000009293   -0.000014291    0.000019624
     47        1           0.000019303   -0.000012026   -0.000045671
     48        1          -0.000019337   -0.000004902   -0.000001181
     49        1           0.000014531   -0.000014330   -0.000050363
     50        1           0.000004845   -0.000040754   -0.000002550
     51        1          -0.000007450   -0.000018098    0.000023789
     52        1           0.000002762   -0.000000921    0.000007216
     53        1           0.000008160   -0.000002254   -0.000034276
     54        1           0.000051243    0.000010242    0.000005548
     55        1           0.000019016    0.000054792   -0.000049893
     56        1           0.000009394    0.000000407   -0.000008497
     57        1          -0.000007192    0.000009313    0.000000384
     58        1          -0.000001555   -0.000005728    0.000008979
     59        1           0.000002414    0.000040755    0.000002037
     60        1          -0.000005553   -0.000016437   -0.000000870
     61        1          -0.000000888    0.000002970   -0.000016096
     62        1           0.000016157    0.000021771    0.000004315
     63        1          -0.000020730   -0.000054801    0.000012576
     64        1          -0.000000656    0.000028409    0.000003130
     65        1          -0.000031740   -0.000008857    0.000029350
     66        1           0.000005910   -0.000001158    0.000004208
     67        1          -0.000007946   -0.000031353   -0.000008267
     68        1           0.000003761   -0.000036447   -0.000000105
     69        1          -0.000002030    0.000010598   -0.000004212
     70        1           0.000000095    0.000003731    0.000002696
     71        1          -0.000001177   -0.000003508   -0.000008252
     72        1          -0.000074876    0.000152267   -0.000017393
     73        1          -0.000005675    0.000022388    0.000008960
     74        1           0.000018681   -0.000018501    0.000002895
     75        1           0.000016832    0.000016107   -0.000004541
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000287640 RMS     0.000055164

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000241385 RMS     0.000043312
 Search for a local minimum.
 Step number  38 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   34   35   36   37   38
 DE= -9.45D-06 DEPred=-6.78D-06 R= 1.39D+00
 SS=  1.41D+00  RLast= 1.01D-01 DXNew= 1.1759D+00 3.0416D-01
 Trust test= 1.39D+00 RLast= 1.01D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00032   0.00212   0.00242   0.00257   0.00344
     Eigenvalues ---    0.00376   0.00450   0.00471   0.00492   0.00494
     Eigenvalues ---    0.00638   0.00723   0.00928   0.01167   0.01256
     Eigenvalues ---    0.01419   0.01461   0.01556   0.01578   0.01662
     Eigenvalues ---    0.01732   0.01748   0.01854   0.01975   0.02028
     Eigenvalues ---    0.02143   0.02152   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02159   0.02163   0.02170
     Eigenvalues ---    0.02178   0.02215   0.02221   0.02233   0.02274
     Eigenvalues ---    0.02285   0.02359   0.02486   0.02765   0.03143
     Eigenvalues ---    0.03576   0.03692   0.03771   0.03793   0.04026
     Eigenvalues ---    0.04185   0.04544   0.04792   0.04870   0.04908
     Eigenvalues ---    0.04958   0.05039   0.05218   0.05482   0.05510
     Eigenvalues ---    0.05626   0.05654   0.05687   0.05694   0.05724
     Eigenvalues ---    0.05885   0.06555   0.07320   0.08129   0.08226
     Eigenvalues ---    0.08360   0.08535   0.08611   0.09184   0.09491
     Eigenvalues ---    0.09669   0.10091   0.10352   0.10576   0.10674
     Eigenvalues ---    0.12025   0.12096   0.12198   0.12298   0.12424
     Eigenvalues ---    0.12965   0.13664   0.15477   0.15856   0.15911
     Eigenvalues ---    0.15956   0.15982   0.15992   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16004
     Eigenvalues ---    0.16006   0.16012   0.16018   0.16051   0.16061
     Eigenvalues ---    0.16293   0.16430   0.17581   0.18552   0.18837
     Eigenvalues ---    0.20630   0.21290   0.21478   0.21895   0.21993
     Eigenvalues ---    0.22045   0.22122   0.22210   0.22362   0.22481
     Eigenvalues ---    0.22751   0.23288   0.23516   0.23542   0.23609
     Eigenvalues ---    0.23844   0.23942   0.24580   0.24656   0.24843
     Eigenvalues ---    0.24922   0.25036   0.25246   0.25527   0.25724
     Eigenvalues ---    0.26264   0.27088   0.27979   0.28266   0.29074
     Eigenvalues ---    0.29531   0.29701   0.30084   0.30203   0.30340
     Eigenvalues ---    0.30945   0.31627   0.31931   0.32837   0.32958
     Eigenvalues ---    0.33522   0.33852   0.33908   0.33949   0.34030
     Eigenvalues ---    0.34066   0.34133   0.34146   0.34182   0.34244
     Eigenvalues ---    0.34265   0.34267   0.34271   0.34282   0.34293
     Eigenvalues ---    0.34340   0.34488   0.34535   0.34557   0.34903
     Eigenvalues ---    0.35159   0.35175   0.35194   0.35237   0.35268
     Eigenvalues ---    0.35269   0.35275   0.35303   0.35520   0.35621
     Eigenvalues ---    0.35819   0.36157   0.36638   0.37628   0.38274
     Eigenvalues ---    0.39901   0.41302   0.42281   0.42493   0.42874
     Eigenvalues ---    0.43857   0.44667   0.45508   0.45844   0.46146
     Eigenvalues ---    0.46469   0.46481   0.46539   0.46571   0.46917
     Eigenvalues ---    0.47480   0.47789   0.48288   0.50133   0.50866
     Eigenvalues ---    0.51485   0.51632   0.52164   0.52923   0.53721
     Eigenvalues ---    0.56473   0.61371   0.68649   0.70792   0.81935
     Eigenvalues ---    0.89759   0.94957   0.98621   1.340001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-1.47086974D-06.
 DIIS coeffs:      1.40081     -0.10100     -0.44771      0.07487      0.07303
 Iteration  1 RMS(Cart)=  0.00976590 RMS(Int)=  0.00011259
 Iteration  2 RMS(Cart)=  0.00012136 RMS(Int)=  0.00000031
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000031
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64375   0.00022   0.00007   0.00014   0.00020   2.64396
    R2        2.66963   0.00024  -0.00009   0.00021   0.00011   2.66975
    R3        3.03283  -0.00002   0.00006  -0.00022  -0.00016   3.03267
    R4        3.30942  -0.00006  -0.00012  -0.00012  -0.00023   3.30918
    R5        2.59499  -0.00003   0.00009  -0.00005   0.00004   2.59503
    R6        2.59310  -0.00001  -0.00009  -0.00005  -0.00014   2.59297
    R7        2.59810   0.00001  -0.00001   0.00002   0.00001   2.59811
    R8        2.72453   0.00004  -0.00001  -0.00001  -0.00002   2.72451
    R9        2.60354   0.00008  -0.00014   0.00015   0.00000   2.60354
   R10        2.58855   0.00002  -0.00010  -0.00004  -0.00014   2.58841
   R11        1.84158  -0.00003   0.00009  -0.00004   0.00005   1.84164
   R12        2.33138   0.00009   0.00000   0.00014   0.00014   2.33152
   R13        2.66853   0.00013   0.00012  -0.00003   0.00008   2.66861
   R14        1.88526  -0.00004  -0.00003  -0.00011  -0.00014   1.88512
   R15        2.56195   0.00000  -0.00028  -0.00003  -0.00031   2.56165
   R16        2.53071   0.00008   0.00015   0.00014   0.00030   2.53101
   R17        2.88857   0.00008  -0.00009   0.00012   0.00003   2.88860
   R18        2.90273   0.00023   0.00023   0.00020   0.00043   2.90316
   R19        2.90227   0.00009   0.00015  -0.00028  -0.00013   2.90213
   R20        2.81839   0.00012   0.00008   0.00009   0.00017   2.81856
   R21        2.12677   0.00002   0.00001   0.00003   0.00004   2.12681
   R22        2.12085   0.00005   0.00010   0.00009   0.00020   2.12104
   R23        2.86304   0.00013  -0.00012   0.00009  -0.00003   2.86301
   R24        2.12364   0.00004   0.00009   0.00000   0.00010   2.12374
   R25        2.12038   0.00001   0.00007   0.00000   0.00008   2.12046
   R26        2.86049   0.00003   0.00005  -0.00008  -0.00002   2.86046
   R27        2.11949   0.00005   0.00006   0.00006   0.00013   2.11962
   R28        2.12008   0.00001   0.00017  -0.00006   0.00011   2.12019
   R29        2.56436   0.00021  -0.00010   0.00013   0.00003   2.56439
   R30        2.83207   0.00019   0.00025   0.00027   0.00052   2.83259
   R31        2.77940   0.00012  -0.00038   0.00035  -0.00003   2.77937
   R32        2.81612   0.00000   0.00012  -0.00015  -0.00003   2.81609
   R33        2.12174   0.00003   0.00020   0.00007   0.00027   2.12201
   R34        2.12420   0.00001  -0.00019   0.00005  -0.00014   2.12406
   R35        2.88567   0.00001  -0.00043  -0.00010  -0.00053   2.88513
   R36        2.84070  -0.00003   0.00022   0.00003   0.00026   2.84096
   R37        2.14338   0.00002  -0.00012   0.00006  -0.00006   2.14332
   R38        2.84847   0.00000   0.00004  -0.00003   0.00001   2.84848
   R39        2.12233   0.00000   0.00002  -0.00002   0.00000   2.12234
   R40        2.11950   0.00002   0.00001   0.00002   0.00002   2.11952
   R41        2.84807   0.00003   0.00003   0.00002   0.00005   2.84812
   R42        2.12095   0.00004   0.00027   0.00004   0.00031   2.12126
   R43        2.11985   0.00004   0.00009   0.00006   0.00015   2.12000
   R44        2.63923  -0.00002   0.00000   0.00000   0.00000   2.63922
   R45        2.64449  -0.00001  -0.00005   0.00006   0.00001   2.64450
   R46        2.64256   0.00001   0.00009  -0.00002   0.00007   2.64263
   R47        2.64769  -0.00004  -0.00007  -0.00011  -0.00018   2.64751
   R48        2.11065   0.00001   0.00001   0.00001   0.00002   2.11067
   R49        2.11038   0.00001   0.00001   0.00001   0.00002   2.11040
   R50        2.11066   0.00001   0.00001   0.00001   0.00002   2.11068
   R51        2.11046   0.00001  -0.00002   0.00001  -0.00002   2.11044
   R52        2.11041   0.00001   0.00002   0.00002   0.00005   2.11046
   R53        2.11097   0.00000  -0.00003  -0.00001  -0.00004   2.11093
   R54        2.66199   0.00011   0.00034  -0.00007   0.00026   2.66225
   R55        2.08684  -0.00003   0.00011  -0.00005   0.00006   2.08690
   R56        2.63395  -0.00003  -0.00008  -0.00003  -0.00011   2.63384
   R57        2.08088   0.00000  -0.00003   0.00002  -0.00001   2.08087
   R58        2.63576   0.00001   0.00006  -0.00003   0.00003   2.63579
   R59        2.08150  -0.00004  -0.00003  -0.00007  -0.00010   2.08140
   R60        2.63243  -0.00001   0.00006  -0.00004   0.00002   2.63246
   R61        2.07968  -0.00001   0.00003  -0.00002   0.00001   2.07969
   R62        2.66545   0.00003  -0.00025  -0.00001  -0.00026   2.66519
   R63        2.62971   0.00001   0.00014   0.00002   0.00016   2.62987
   R64        2.08035   0.00000  -0.00001   0.00002   0.00001   2.08035
   R65        2.07917   0.00002   0.00005   0.00001   0.00006   2.07923
   R66        2.63432  -0.00002   0.00005  -0.00004   0.00000   2.63432
   R67        2.08145   0.00000  -0.00013   0.00002  -0.00011   2.08134
   R68        2.63705  -0.00002   0.00000  -0.00006  -0.00006   2.63699
   R69        2.07885   0.00000   0.00005  -0.00001   0.00004   2.07889
   R70        2.07824   0.00000   0.00001   0.00000   0.00001   2.07824
   R71        2.65222   0.00006   0.00025   0.00006   0.00031   2.65254
   R72        2.64585  -0.00006  -0.00024  -0.00014  -0.00038   2.64547
   R73        2.08441   0.00000   0.00007  -0.00001   0.00006   2.08447
   R74        2.63248   0.00002   0.00016   0.00009   0.00025   2.63272
   R75        2.08278   0.00000   0.00004  -0.00003   0.00001   2.08279
   R76        2.67045  -0.00002  -0.00024  -0.00015  -0.00039   2.67006
   R77        2.87673   0.00001  -0.00006   0.00003  -0.00003   2.87669
   R78        2.09286   0.00001   0.00003   0.00003   0.00006   2.09292
    A1        2.02306   0.00007   0.00004   0.00013   0.00017   2.02323
    A2        1.93124  -0.00007  -0.00003  -0.00004  -0.00007   1.93117
    A3        1.87544  -0.00009  -0.00065   0.00001  -0.00064   1.87480
    A4        1.97752  -0.00005   0.00028  -0.00031  -0.00003   1.97749
    A5        1.84194  -0.00006   0.00017   0.00005   0.00022   1.84216
    A6        1.79425   0.00021   0.00016   0.00019   0.00034   1.79459
    A7        2.07084   0.00002   0.00024   0.00022   0.00046   2.07130
    A8        1.89695   0.00005   0.00015  -0.00011   0.00004   1.89699
    A9        2.19774  -0.00003  -0.00017  -0.00048  -0.00065   2.19710
   A10        2.10670   0.00008   0.00019   0.00055   0.00074   2.10745
   A11        1.97051  -0.00004  -0.00015   0.00009  -0.00006   1.97045
   A12        2.06456  -0.00001  -0.00008   0.00006  -0.00002   2.06454
   A13        1.95003  -0.00002   0.00028   0.00013   0.00041   1.95044
   A14        1.86102  -0.00001  -0.00030  -0.00010  -0.00040   1.86062
   A15        1.83680  -0.00001   0.00001  -0.00055  -0.00054   1.83626
   A16        1.95014   0.00004   0.00026   0.00017   0.00044   1.95058
   A17        1.92609   0.00001  -0.00006   0.00016   0.00010   1.92619
   A18        1.93579   0.00000  -0.00021   0.00013  -0.00007   1.93571
   A19        1.96663   0.00005   0.00034   0.00013   0.00047   1.96710
   A20        1.91448  -0.00001  -0.00011   0.00011   0.00000   1.91448
   A21        1.90068   0.00000  -0.00004   0.00001  -0.00003   1.90065
   A22        1.88007  -0.00002  -0.00005  -0.00005  -0.00010   1.87997
   A23        1.92530  -0.00002   0.00014  -0.00013   0.00001   1.92531
   A24        1.87443   0.00000  -0.00031  -0.00008  -0.00039   1.87404
   A25        1.99543   0.00013   0.00011   0.00026   0.00037   1.99579
   A26        1.87789  -0.00003  -0.00013  -0.00001  -0.00014   1.87775
   A27        1.89118  -0.00004  -0.00019  -0.00013  -0.00032   1.89086
   A28        1.90967  -0.00005  -0.00011   0.00005  -0.00006   1.90961
   A29        1.91361  -0.00003   0.00032  -0.00012   0.00020   1.91382
   A30        1.87191   0.00002  -0.00003  -0.00006  -0.00008   1.87183
   A31        1.98413   0.00002   0.00008  -0.00014  -0.00006   1.98408
   A32        1.88410   0.00000  -0.00002   0.00016   0.00015   1.88424
   A33        1.89122   0.00000   0.00008  -0.00023  -0.00015   1.89107
   A34        1.91467  -0.00001  -0.00022   0.00020  -0.00002   1.91465
   A35        1.90064  -0.00001   0.00012  -0.00012   0.00000   1.90064
   A36        1.88668   0.00001  -0.00005   0.00014   0.00009   1.88677
   A37        2.03814  -0.00010   0.00029  -0.00015   0.00014   2.03828
   A38        2.11254   0.00013   0.00003   0.00017   0.00020   2.11275
   A39        2.12953  -0.00002  -0.00027  -0.00002  -0.00029   2.12924
   A40        2.20574   0.00024  -0.00008   0.00002  -0.00005   2.20569
   A41        2.05926  -0.00007   0.00012  -0.00005   0.00007   2.05934
   A42        2.01806  -0.00017  -0.00005   0.00003  -0.00003   2.01803
   A43        1.94370   0.00005   0.00030   0.00027   0.00056   1.94427
   A44        1.91633   0.00001   0.00009   0.00001   0.00010   1.91643
   A45        1.91961   0.00000   0.00004   0.00020   0.00025   1.91986
   A46        1.91778  -0.00004  -0.00012  -0.00015  -0.00027   1.91751
   A47        1.89268  -0.00003  -0.00008  -0.00026  -0.00034   1.89234
   A48        1.87223  -0.00001  -0.00024  -0.00009  -0.00033   1.87190
   A49        1.96887   0.00008   0.00071   0.00008   0.00080   1.96967
   A50        1.92686   0.00006  -0.00078   0.00006  -0.00072   1.92615
   A51        1.87428  -0.00007  -0.00034   0.00003  -0.00031   1.87397
   A52        1.94319  -0.00005   0.00007   0.00009   0.00016   1.94335
   A53        1.86652   0.00002   0.00028  -0.00010   0.00018   1.86670
   A54        1.87957  -0.00004   0.00005  -0.00019  -0.00014   1.87943
   A55        1.93783   0.00001   0.00003  -0.00003   0.00000   1.93783
   A56        1.90675  -0.00001  -0.00002  -0.00011  -0.00014   1.90661
   A57        1.92042   0.00000  -0.00025   0.00009  -0.00016   1.92026
   A58        1.91731   0.00000   0.00000   0.00001   0.00001   1.91732
   A59        1.91236  -0.00001   0.00005  -0.00003   0.00003   1.91239
   A60        1.86786   0.00001   0.00020   0.00007   0.00027   1.86813
   A61        1.94665  -0.00004  -0.00052  -0.00001  -0.00052   1.94613
   A62        2.11227   0.00005   0.00035   0.00001   0.00036   2.11263
   A63        2.22331   0.00000   0.00020  -0.00002   0.00018   2.22349
   A64        1.95097  -0.00001   0.00035  -0.00009   0.00027   1.95124
   A65        1.89337   0.00000  -0.00054   0.00019  -0.00035   1.89302
   A66        1.91860   0.00004   0.00060   0.00013   0.00074   1.91934
   A67        1.90945   0.00001   0.00016  -0.00003   0.00014   1.90958
   A68        1.91541  -0.00002  -0.00050  -0.00007  -0.00058   1.91483
   A69        1.87429  -0.00002  -0.00010  -0.00013  -0.00024   1.87406
   A70        2.10396   0.00002  -0.00020  -0.00024  -0.00044   2.10352
   A71        2.09327  -0.00003   0.00000   0.00021   0.00021   2.09348
   A72        2.08592   0.00002   0.00020   0.00002   0.00023   2.08615
   A73        2.10866  -0.00006  -0.00039  -0.00021  -0.00060   2.10806
   A74        2.09382   0.00006   0.00042   0.00019   0.00061   2.09443
   A75        2.08056   0.00000  -0.00004   0.00002  -0.00002   2.08054
   A76        1.93500  -0.00001  -0.00008  -0.00001  -0.00010   1.93491
   A77        1.92221   0.00000  -0.00006  -0.00002  -0.00008   1.92214
   A78        1.93202   0.00000  -0.00007  -0.00001  -0.00008   1.93194
   A79        1.89211   0.00001   0.00005   0.00001   0.00007   1.89218
   A80        1.88992   0.00001   0.00010   0.00002   0.00012   1.89004
   A81        1.89138   0.00000   0.00007   0.00001   0.00008   1.89146
   A82        1.93148  -0.00001  -0.00022  -0.00002  -0.00024   1.93124
   A83        1.92067   0.00000  -0.00011  -0.00003  -0.00014   1.92054
   A84        1.93526   0.00000  -0.00006   0.00000  -0.00006   1.93520
   A85        1.89428   0.00000   0.00002   0.00001   0.00003   1.89430
   A86        1.88791   0.00001   0.00035   0.00006   0.00041   1.88832
   A87        1.89314   0.00000   0.00004  -0.00003   0.00001   1.89315
   A88        2.10532  -0.00003  -0.00017  -0.00005  -0.00023   2.10510
   A89        2.07658   0.00001  -0.00031   0.00010  -0.00020   2.07638
   A90        2.10095   0.00002   0.00049  -0.00007   0.00042   2.10137
   A91        2.09535   0.00002  -0.00014   0.00002  -0.00012   2.09522
   A92        2.09489  -0.00002  -0.00030  -0.00002  -0.00031   2.09458
   A93        2.09295   0.00000   0.00044   0.00000   0.00044   2.09338
   A94        2.10101   0.00000   0.00009   0.00001   0.00009   2.10111
   A95        2.09353  -0.00001   0.00005  -0.00005   0.00000   2.09353
   A96        2.08864   0.00001  -0.00013   0.00004  -0.00009   2.08855
   A97        2.10063   0.00000  -0.00004  -0.00002  -0.00007   2.10057
   A98        2.08772   0.00001   0.00007   0.00004   0.00011   2.08783
   A99        2.09483   0.00000  -0.00003  -0.00002  -0.00004   2.09479
   A100       2.09769   0.00001   0.00000  -0.00029  -0.00029   2.09739
   A101       2.10521   0.00001   0.00002   0.00021   0.00023   2.10544
   A102       2.08025  -0.00001  -0.00003   0.00008   0.00005   2.08031
   A103       2.10994   0.00000   0.00006  -0.00004   0.00002   2.10995
   A104       2.08924   0.00000   0.00018   0.00006   0.00024   2.08948
   A105       2.08397   0.00000  -0.00024  -0.00002  -0.00026   2.08371
   A106       2.08776   0.00000   0.00006   0.00000   0.00006   2.08782
   A107       2.10508   0.00000   0.00006   0.00003   0.00010   2.10518
   A108       2.09034   0.00000  -0.00013  -0.00003  -0.00016   2.09018
   A109       2.09659  -0.00001  -0.00006  -0.00003  -0.00009   2.09650
   A110       2.09384   0.00000  -0.00020  -0.00004  -0.00024   2.09360
   A111       2.09276   0.00002   0.00026   0.00007   0.00033   2.09309
   A112       2.09669   0.00001   0.00011   0.00002   0.00014   2.09682
   A113       2.09232  -0.00001  -0.00008  -0.00002  -0.00010   2.09222
   A114       2.09418  -0.00001  -0.00003   0.00000  -0.00003   2.09414
   A115       2.09088   0.00000  -0.00006   0.00001  -0.00005   2.09084
   A116       2.09587   0.00000   0.00001   0.00000   0.00001   2.09588
   A117       2.09643   0.00000   0.00005  -0.00001   0.00004   2.09647
   A118       2.04826   0.00000   0.00005  -0.00013  -0.00008   2.04818
   A119       2.09732   0.00001  -0.00019   0.00018  -0.00001   2.09730
   A120       2.13724  -0.00001   0.00012  -0.00004   0.00008   2.13732
   A121       2.07937   0.00001  -0.00009  -0.00001  -0.00010   2.07927
   A122       2.09842  -0.00003   0.00002  -0.00015  -0.00013   2.09829
   A123       2.10539   0.00002   0.00007   0.00016   0.00023   2.10562
   A124       2.06637   0.00000  -0.00001   0.00004   0.00003   2.06639
   A125       2.11071   0.00003   0.00020   0.00017   0.00037   2.11108
   A126       2.10611  -0.00003  -0.00019  -0.00021  -0.00040   2.10571
   A127       2.07664   0.00002   0.00005   0.00003   0.00008   2.07672
   A128       2.09872   0.00003  -0.00089  -0.00028  -0.00117   2.09755
   A129       2.10769  -0.00005   0.00084   0.00025   0.00110   2.10879
   A130       2.14219  -0.00001   0.00001  -0.00008  -0.00007   2.14212
   A131       2.03315  -0.00001  -0.00037  -0.00009  -0.00046   2.03269
   A132       2.10784   0.00002   0.00036   0.00017   0.00053   2.10838
   A133       1.82481  -0.00001  -0.00008  -0.00006  -0.00014   1.82467
   A134       1.81939   0.00000  -0.00009   0.00004  -0.00005   1.81933
   A135       1.99165   0.00004  -0.00016  -0.00005  -0.00022   1.99143
   A136       1.82256   0.00003   0.00023   0.00001   0.00024   1.82280
   A137       2.00254  -0.00002   0.00031   0.00008   0.00039   2.00293
   A138       1.98289  -0.00004  -0.00020  -0.00001  -0.00022   1.98268
    D1        2.59057   0.00002  -0.00156   0.00100  -0.00056   2.59001
    D2       -0.69855   0.00005  -0.00268   0.00243  -0.00024  -0.69879
    D3        0.28442   0.00003  -0.00184   0.00113  -0.00070   0.28372
    D4       -3.00470   0.00006  -0.00296   0.00257  -0.00039  -3.00509
    D5       -1.69456   0.00000  -0.00224   0.00110  -0.00114  -1.69570
    D6        1.29950   0.00003  -0.00336   0.00253  -0.00083   1.29867
    D7        1.18652   0.00001  -0.00239  -0.00040  -0.00279   1.18374
    D8       -1.92642   0.00001  -0.00186  -0.00063  -0.00249  -1.92891
    D9       -2.92800   0.00001  -0.00261  -0.00021  -0.00281  -2.93082
   D10        0.24225   0.00001  -0.00208  -0.00044  -0.00252   0.23973
   D11       -0.85170   0.00002  -0.00216  -0.00045  -0.00261  -0.85431
   D12        2.31854   0.00003  -0.00163  -0.00068  -0.00231   2.31623
   D13       -0.74031   0.00000   0.00214   0.00095   0.00309  -0.73722
   D14        1.39505   0.00003   0.00243   0.00118   0.00361   1.39867
   D15       -2.83091   0.00002   0.00206   0.00102   0.00308  -2.82783
   D16       -2.88377  -0.00001  -0.00116  -0.00149  -0.00265  -2.88642
   D17        0.30146   0.00001  -0.00192  -0.00111  -0.00303   0.29843
   D18       -0.72273   0.00000   0.00353  -0.00136   0.00217  -0.72056
   D19        2.49998   0.00000   0.00284  -0.00141   0.00143   2.50141
   D20       -0.85196  -0.00003  -0.00026  -0.00292  -0.00318  -0.85514
   D21        2.29888  -0.00002   0.00065  -0.00282  -0.00217   2.29671
   D22        2.42726  -0.00007   0.00076  -0.00429  -0.00353   2.42373
   D23       -0.70508  -0.00005   0.00167  -0.00420  -0.00253  -0.70760
   D24       -3.11336   0.00001   0.00084   0.00041   0.00125  -3.11211
   D25       -0.00113   0.00001   0.00029   0.00065   0.00094  -0.00018
   D26       -0.00104  -0.00001  -0.00033  -0.00067  -0.00099  -0.00203
   D27        3.13758  -0.00001  -0.00037  -0.00019  -0.00056   3.13702
   D28        0.75735   0.00000  -0.00087  -0.00032  -0.00119   0.75616
   D29       -1.33696   0.00000  -0.00095  -0.00042  -0.00137  -1.33832
   D30        2.89946   0.00001  -0.00049  -0.00039  -0.00088   2.89858
   D31       -1.32612   0.00001  -0.00085  -0.00040  -0.00125  -1.32737
   D32        2.86276   0.00000  -0.00093  -0.00050  -0.00143   2.86133
   D33        0.81600   0.00001  -0.00047  -0.00047  -0.00095   0.81505
   D34        2.79457  -0.00002  -0.00073  -0.00081  -0.00154   2.79303
   D35        0.70027  -0.00003  -0.00081  -0.00091  -0.00172   0.69855
   D36       -1.34650  -0.00002  -0.00035  -0.00088  -0.00123  -1.34773
   D37        2.95279  -0.00001  -0.00171  -0.00062  -0.00233   2.95046
   D38        0.82797  -0.00002  -0.00156  -0.00084  -0.00240   0.82557
   D39       -1.19070   0.00000  -0.00136  -0.00070  -0.00206  -1.19276
   D40       -1.19510  -0.00003  -0.00141  -0.00042  -0.00183  -1.19692
   D41        2.96327  -0.00003  -0.00125  -0.00064  -0.00189   2.96138
   D42        0.94460  -0.00002  -0.00106  -0.00050  -0.00156   0.94305
   D43        0.96194   0.00000  -0.00145   0.00001  -0.00144   0.96050
   D44       -1.16288   0.00000  -0.00129  -0.00021  -0.00150  -1.16438
   D45        3.10163   0.00002  -0.00110  -0.00007  -0.00117   3.10047
   D46        0.77713   0.00000   0.00074  -0.00093  -0.00020   0.77694
   D47        2.90544   0.00000   0.00050  -0.00066  -0.00016   2.90528
   D48       -1.33842   0.00000   0.00047  -0.00052  -0.00005  -1.33847
   D49       -1.32926   0.00003   0.00043  -0.00085  -0.00042  -1.32968
   D50        0.79904   0.00003   0.00019  -0.00057  -0.00038   0.79866
   D51        2.83837   0.00004   0.00017  -0.00044  -0.00027   2.83810
   D52        2.78316  -0.00002   0.00028  -0.00128  -0.00100   2.78217
   D53       -1.37172  -0.00002   0.00005  -0.00101  -0.00096  -1.37267
   D54        0.66761  -0.00002   0.00002  -0.00087  -0.00085   0.66676
   D55        2.84684   0.00000  -0.00115  -0.00017  -0.00133   2.84552
   D56       -0.37672   0.00001  -0.00044  -0.00011  -0.00055  -0.37727
   D57       -1.32230   0.00001  -0.00111   0.00001  -0.00110  -1.32341
   D58        1.73732   0.00001  -0.00040   0.00007  -0.00033   1.73699
   D59        0.71858  -0.00002  -0.00144  -0.00019  -0.00163   0.71696
   D60       -2.50498  -0.00001  -0.00073  -0.00013  -0.00085  -2.50583
   D61       -2.93961  -0.00002   0.00118  -0.00150  -0.00033  -2.93993
   D62        1.21545  -0.00002   0.00107  -0.00150  -0.00043   1.21502
   D63       -0.84088  -0.00002   0.00129  -0.00151  -0.00022  -0.84111
   D64       -0.83232   0.00000   0.00101  -0.00131  -0.00030  -0.83262
   D65       -2.96045   0.00000   0.00090  -0.00130  -0.00040  -2.96085
   D66        1.26640   0.00000   0.00112  -0.00132  -0.00020   1.26621
   D67        1.21613  -0.00003   0.00110  -0.00142  -0.00032   1.21581
   D68       -0.91200  -0.00003   0.00100  -0.00141  -0.00042  -0.91242
   D69       -2.96833  -0.00003   0.00122  -0.00143  -0.00022  -2.96855
   D70        3.12568   0.00001  -0.00070   0.00102   0.00032   3.12601
   D71       -1.04027   0.00001  -0.00070   0.00094   0.00024  -1.04002
   D72        1.00552   0.00002  -0.00062   0.00101   0.00040   1.00591
   D73        1.01442   0.00000  -0.00057   0.00077   0.00019   1.01461
   D74        3.13165   0.00000  -0.00057   0.00069   0.00011   3.13177
   D75       -1.10575   0.00001  -0.00049   0.00076   0.00026  -1.10548
   D76       -1.04722   0.00001  -0.00046   0.00055   0.00009  -1.04713
   D77        1.07001   0.00001  -0.00046   0.00047   0.00001   1.07002
   D78        3.11580   0.00002  -0.00038   0.00054   0.00016   3.11596
   D79       -0.13832  -0.00001   0.00175   0.00014   0.00189  -0.13643
   D80        2.98587  -0.00002   0.00140   0.00005   0.00146   2.98733
   D81        3.08869  -0.00001   0.00100   0.00009   0.00109   3.08978
   D82       -0.07030  -0.00001   0.00065   0.00000   0.00065  -0.06965
   D83        0.98397  -0.00002  -0.00114   0.00001  -0.00113   0.98284
   D84       -1.20253  -0.00006  -0.00116  -0.00022  -0.00138  -1.20391
   D85        3.03612   0.00000  -0.00060  -0.00004  -0.00064   3.03548
   D86       -2.14058  -0.00002  -0.00080   0.00010  -0.00070  -2.14129
   D87        1.95611  -0.00006  -0.00083  -0.00013  -0.00096   1.95515
   D88       -0.08843   0.00000  -0.00026   0.00004  -0.00022  -0.08865
   D89        0.13312   0.00001   0.00052   0.00063   0.00115   0.13427
   D90       -2.95737   0.00002  -0.00035   0.00107   0.00073  -2.95665
   D91       -3.02401   0.00001   0.00021   0.00055   0.00076  -3.02324
   D92        0.16868   0.00002  -0.00066   0.00100   0.00034   0.16902
   D93       -1.94962  -0.00001  -0.00582  -0.00181  -0.00762  -1.95724
   D94        1.21014   0.00000  -0.00497  -0.00156  -0.00653   1.20361
   D95        0.17767   0.00002  -0.00559  -0.00172  -0.00731   0.17036
   D96       -2.94575   0.00002  -0.00474  -0.00148  -0.00622  -2.95197
   D97        2.21903  -0.00002  -0.00600  -0.00206  -0.00806   2.21097
   D98       -0.90439  -0.00002  -0.00515  -0.00182  -0.00697  -0.91136
   D99        1.29306  -0.00004   0.00165   0.00221   0.00386   1.29692
   D100      -2.88323  -0.00003   0.00172   0.00224   0.00397  -2.87926
   D101      -0.83853  -0.00003   0.00163   0.00227   0.00390  -0.83463
   D102      -2.81251   0.00006   0.00122   0.00243   0.00364  -2.80887
   D103      -0.70562   0.00007   0.00129   0.00246   0.00375  -0.70187
   D104       1.33908   0.00007   0.00120   0.00249   0.00368   1.34276
   D105      -0.76365  -0.00001   0.00148   0.00219   0.00367  -0.75998
   D106       1.34325   0.00000   0.00155   0.00222   0.00377   1.34702
   D107      -2.89524   0.00000   0.00146   0.00225   0.00370  -2.89154
   D108       1.32540   0.00010  -0.00097   0.00121   0.00024   1.32564
   D109      -1.80824   0.00011  -0.00091   0.00198   0.00107  -1.80718
   D110      -0.87559  -0.00001  -0.00137   0.00099  -0.00038  -0.87597
   D111       2.27395   0.00000  -0.00131   0.00175   0.00045   2.27440
   D112      -2.91652   0.00002  -0.00178   0.00117  -0.00060  -2.91712
   D113       0.23302   0.00003  -0.00172   0.00194   0.00022   0.23324
   D114      -1.04814   0.00000  -0.00049  -0.00051  -0.00100  -1.04915
   D115       3.14094   0.00000  -0.00047  -0.00050  -0.00098   3.13996
   D116       1.04965   0.00000  -0.00047  -0.00050  -0.00097   1.04868
   D117       3.12402   0.00000  -0.00048  -0.00036  -0.00084   3.12318
   D118       1.02991   0.00000  -0.00046  -0.00035  -0.00081   1.02910
   D119      -1.06137   0.00000  -0.00046  -0.00035  -0.00080  -1.06218
   D120       1.07674   0.00000  -0.00075  -0.00044  -0.00118   1.07555
   D121      -1.01737   0.00000  -0.00073  -0.00043  -0.00116  -1.01852
   D122      -3.10865   0.00000  -0.00073  -0.00043  -0.00115  -3.10981
   D123      -1.02307   0.00000  -0.00076   0.00111   0.00035  -1.02272
   D124      -3.11662   0.00000  -0.00057   0.00113   0.00056  -3.11606
   D125       1.07202   0.00000  -0.00051   0.00118   0.00067   1.07269
   D126      -3.12058   0.00000  -0.00042   0.00095   0.00053  -3.12005
   D127       1.06906   0.00000  -0.00023   0.00097   0.00073   1.06980
   D128      -1.02549   0.00001  -0.00017   0.00102   0.00084  -1.02465
   D129       1.11035   0.00003  -0.00010   0.00117   0.00107   1.11142
   D130      -0.98319   0.00003   0.00009   0.00119   0.00128  -0.98192
   D131      -3.07774   0.00003   0.00015   0.00124   0.00139  -3.07636
   D132      -3.07610   0.00001   0.00080   0.00037   0.00116  -3.07494
   D133       0.03798   0.00000   0.00118  -0.00046   0.00072   0.03870
   D134       0.05758   0.00000   0.00074  -0.00039   0.00034   0.05792
   D135      -3.11152  -0.00001   0.00112  -0.00122  -0.00010  -3.11162
   D136       3.12082  -0.00003  -0.00097  -0.00062  -0.00159   3.11923
   D137      -0.01798  -0.00002  -0.00070  -0.00099  -0.00169  -0.01967
   D138      -0.01291  -0.00002  -0.00091   0.00014  -0.00077  -0.01368
   D139       3.13147  -0.00001  -0.00064  -0.00023  -0.00087   3.13060
   D140      -3.12290   0.00001   0.00112   0.00046   0.00158  -3.12132
   D141       0.02049   0.00001   0.00111   0.00066   0.00176   0.02225
   D142       0.00066   0.00000   0.00028   0.00022   0.00050   0.00116
   D143      -3.13914   0.00001   0.00027   0.00042   0.00069  -3.13846
   D144       3.12524  -0.00001  -0.00086  -0.00044  -0.00131   3.12394
   D145      -0.01709  -0.00001  -0.00058  -0.00036  -0.00094  -0.01803
   D146       0.00153   0.00000  -0.00003  -0.00020  -0.00023   0.00130
   D147      -3.14080   0.00000   0.00025  -0.00012   0.00014  -3.14067
   D148       3.08566   0.00003   0.00073   0.00059   0.00131   3.08697
   D149      -0.06506   0.00002  -0.00017   0.00049   0.00032  -0.06473
   D150      -0.02804   0.00005   0.00035   0.00142   0.00177  -0.02627
   D151       3.10443   0.00003  -0.00055   0.00133   0.00078   3.10521
   D152      -0.02400   0.00001   0.00052   0.00001   0.00053  -0.02348
   D153       3.12724   0.00003   0.00050   0.00036   0.00086   3.12809
   D154       3.11481   0.00000   0.00024   0.00038   0.00062   3.11543
   D155      -0.01714   0.00002   0.00022   0.00073   0.00095  -0.01619
   D156      -0.00207   0.00000  -0.00028  -0.00006  -0.00034  -0.00241
   D157       3.13876   0.00000  -0.00031  -0.00012  -0.00043   3.13833
   D158       3.13774   0.00000  -0.00026  -0.00026  -0.00053   3.13722
   D159      -0.00461   0.00000  -0.00030  -0.00032  -0.00062  -0.00523
   D160      -0.00232   0.00000  -0.00024   0.00003  -0.00021  -0.00253
   D161       3.13967   0.00000  -0.00005   0.00001  -0.00004   3.13963
   D162       3.14002   0.00000  -0.00052  -0.00005  -0.00057   3.13945
   D163      -0.00118   0.00000  -0.00033  -0.00007  -0.00040  -0.00158
   D164      -3.12281  -0.00003  -0.00112  -0.00044  -0.00156  -3.12436
   D165       0.02278  -0.00003  -0.00132  -0.00065  -0.00198   0.02080
   D166       0.02795  -0.00002  -0.00022  -0.00034  -0.00056   0.02739
   D167      -3.10966  -0.00002  -0.00042  -0.00056  -0.00098  -3.11064
   D168       0.01616   0.00001   0.00005   0.00010   0.00014   0.01631
   D169      -3.12938   0.00001   0.00026   0.00031   0.00057  -3.12882
   D170      -3.13505  -0.00001   0.00007  -0.00026  -0.00018  -3.13523
   D171       0.00259  -0.00001   0.00028  -0.00004   0.00024   0.00283
   D172       0.00128   0.00000   0.00001  -0.00011  -0.00010   0.00118
   D173      -3.14044   0.00000  -0.00003  -0.00019  -0.00022  -3.14065
   D174      -3.13955   0.00000   0.00005  -0.00005   0.00000  -3.13955
   D175       0.00192   0.00000   0.00001  -0.00013  -0.00012   0.00179
   D176       0.00091   0.00000   0.00024   0.00013   0.00037   0.00128
   D177      -3.14056   0.00000   0.00029   0.00020   0.00049  -3.14007
   D178      -3.14108   0.00000   0.00005   0.00014   0.00020  -3.14089
   D179       0.00063   0.00000   0.00010   0.00022   0.00032   0.00095
   D180       3.11070  -0.00001  -0.00044  -0.00006  -0.00050   3.11020
   D181      -0.03636  -0.00001   0.00001   0.00005   0.00006  -0.03630
   D182      -0.00073  -0.00001   0.00012  -0.00030  -0.00019  -0.00092
   D183       3.13540  -0.00001   0.00056  -0.00019   0.00037   3.13577
   D184       0.00466   0.00001  -0.00048  -0.00005  -0.00053   0.00413
   D185      -3.14025   0.00000  -0.00048  -0.00004  -0.00052  -3.14077
   D186      -3.13145   0.00000  -0.00093  -0.00016  -0.00109  -3.13254
   D187       0.00683   0.00000  -0.00093  -0.00015  -0.00108   0.00575
   D188      -0.00666   0.00000   0.00045   0.00003   0.00048  -0.00617
   D189       3.11691  -0.00001   0.00086   0.00045   0.00131   3.11822
   D190       3.13824   0.00000   0.00044   0.00003   0.00047   3.13871
   D191      -0.02138   0.00000   0.00085   0.00044   0.00129  -0.02008
   D192       0.00502   0.00001  -0.00004   0.00033   0.00029   0.00531
   D193      -3.13347   0.00001   0.00000  -0.00016  -0.00016  -3.13363
   D194      -3.11845   0.00001  -0.00044  -0.00008  -0.00051  -3.11896
   D195       0.02624   0.00001  -0.00039  -0.00058  -0.00097   0.02528
   D196       0.82800   0.00003   0.02110   0.01611   0.03721   0.86521
   D197       2.93323   0.00003   0.02111   0.01605   0.03716   2.97039
   D198      -1.25470   0.00002   0.02150   0.01611   0.03761  -1.21710
   D199      -2.33194   0.00003   0.02150   0.01653   0.03804  -2.29391
   D200      -0.22671   0.00003   0.02151   0.01647   0.03799  -0.18873
   D201       1.86854   0.00002   0.02190   0.01653   0.03843   1.90697
         Item               Value     Threshold  Converged?
 Maximum Force            0.000241     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.101648     0.001800     NO 
 RMS     Displacement     0.009770     0.001200     NO 
 Predicted change in Energy=-4.797687D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.564723   -2.774321   -1.334669
      2          9           0       -6.625908    1.649598   -1.206016
      3          9           0       -7.251924    0.287174    0.364632
      4          9           0       -5.857295    1.891013    0.807887
      5          8           0        4.234887    1.443789    0.438367
      6          8           0        2.354270   -1.635099   -1.689845
      7          8           0        4.945823    0.062396    1.939352
      8          8           0       -2.047182   -3.708515   -2.257739
      9          8           0       -0.490483   -1.969221   -1.774827
     10          7           0       -1.296109   -3.469738    0.086488
     11          7           0       -3.938840   -2.150696   -0.305087
     12          6           0        3.220701    1.819554   -0.514977
     13          6           0        2.975889    0.717531   -1.545597
     14          6           0        1.953124    2.134769    0.293771
     15          6           0        3.761113    3.082627   -1.201350
     16          6           0        2.914638   -0.640794   -0.932547
     17          6           0        3.470852   -0.910164    0.275574
     18          6           0        0.851077    2.799193   -0.505836
     19          6           0        3.414493   -2.216268    1.008887
     20          6           0        5.220609    2.985657   -1.590880
     21          6           0        4.226018    0.161522    0.942215
     22          6           0        3.960040   -3.381658    0.187181
     23          6           0        2.014498   -2.489535    1.483724
     24          6           0       -0.224563    3.323624    0.382255
     25          6           0        5.682103    4.245752   -2.277380
     26          6           0        5.464054   -3.346734    0.096351
     27          6           0        1.032854   -2.919139    0.587984
     28          6           0        1.684921   -2.303376    2.830969
     29          6           0       -1.501195    2.752903    0.373967
     30          6           0        0.030636    4.415636    1.222012
     31          6           0       -0.297906   -3.098889    1.014002
     32          6           0        0.381165   -2.530414    3.268307
     33          6           0       -0.614811   -2.916012    2.376071
     34          6           0       -2.508577    3.265788    1.191031
     35          6           0       -0.975523    4.925085    2.039726
     36          6           0       -2.247602    4.351633    2.025375
     37          6           0       -2.871024   -1.662513   -0.982583
     38          6           0       -2.804883   -0.332901   -1.427584
     39          6           0       -3.878188    0.527241   -1.166902
     40          6           0       -4.973810    0.026333   -0.467156
     41          6           0       -4.963829   -1.325379   -0.055858
     42          6           0       -6.149806    0.934090   -0.134968
     43          1           0        3.808781    0.714371   -2.302522
     44          1           0        2.023416    0.939797   -2.096225
     45          1           0        2.251666    2.803816    1.145977
     46          1           0        1.571803    1.178229    0.739560
     47          1           0        3.137996    3.273675   -2.114222
     48          1           0        3.628663    3.949244   -0.501193
     49          1           0        0.417798    2.066558   -1.238269
     50          1           0        1.270413    3.656186   -1.100061
     51          1           0        4.076181   -2.119114    1.924929
     52          1           0        5.838104    2.804709   -0.670395
     53          1           0        5.379133    2.107771   -2.270720
     54          1           0        3.637820   -4.340855    0.673153
     55          1           0        3.518172   -3.363509   -0.843828
     56          1           0        5.091015    4.431773   -3.206634
     57          1           0        6.759955    4.158751   -2.556403
     58          1           0        5.563022    5.128548   -1.603579
     59          1           0        1.568028   -1.278087   -2.141636
     60          1           0        5.808701   -2.389660   -0.364586
     61          1           0        5.829305   -4.194970   -0.531617
     62          1           0        5.926178   -3.432050    1.109748
     63          1           0        1.309806   -3.090588   -0.467225
     64          1           0        2.455142   -1.974851    3.546065
     65          1           0       -1.714496    1.892143   -0.279285
     66          1           0        1.032624    4.870659    1.233372
     67          1           0        0.130813   -2.394640    4.331705
     68          1           0       -1.640536   -3.078582    2.739500
     69          1           0       -3.512381    2.812747    1.176588
     70          1           0       -0.765959    5.781661    2.697439
     71          1           0       -3.042079    4.755006    2.670021
     72          1           0       -1.928207   -4.151391    0.448333
     73          1           0       -1.915127    0.027073   -1.971163
     74          1           0       -3.858294    1.576676   -1.503148
     75          1           0       -5.822044   -1.756757    0.495502
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979785      0.0544798      0.0417689
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2850.0624570417 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440826369680     A.U. after   13 cycles
             Convg  =    0.7662D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000128450   -0.000108091    0.000177189
      2        9           0.000020321    0.000021215    0.000030621
      3        9           0.000031406   -0.000002026    0.000040956
      4        9          -0.000008099   -0.000021812    0.000004738
      5        8           0.000037869    0.000048502    0.000031215
      6        8           0.000000787   -0.000048672   -0.000132684
      7        8           0.000035211    0.000048497   -0.000006608
      8        8           0.000124966    0.000079544   -0.000097298
      9        8          -0.000202429    0.000016673   -0.000048223
     10        7           0.000115222   -0.000118980   -0.000073798
     11        7           0.000032566    0.000002452    0.000035597
     12        6           0.000068383   -0.000017531   -0.000010754
     13        6           0.000001285   -0.000006422   -0.000003837
     14        6           0.000034165    0.000081142    0.000027268
     15        6          -0.000051439   -0.000092061   -0.000067578
     16        6          -0.000060622   -0.000081246    0.000005920
     17        6           0.000025785    0.000201092    0.000056820
     18        6           0.000103205    0.000032213    0.000024905
     19        6           0.000079502   -0.000315025   -0.000029791
     20        6          -0.000031560   -0.000006839   -0.000009485
     21        6          -0.000056981   -0.000022359    0.000092519
     22        6           0.000087831    0.000081056   -0.000012445
     23        6          -0.000067307    0.000108955    0.000020887
     24        6           0.000030894    0.000010399   -0.000045935
     25        6           0.000002765    0.000014319    0.000011682
     26        6           0.000011659    0.000004410    0.000008599
     27        6          -0.000020455    0.000105154    0.000060845
     28        6           0.000001638   -0.000034263   -0.000068972
     29        6           0.000046196   -0.000015026    0.000002696
     30        6          -0.000011480   -0.000018306    0.000003716
     31        6          -0.000077947    0.000105848   -0.000033139
     32        6           0.000031115    0.000013982    0.000018298
     33        6          -0.000051844   -0.000095125    0.000094569
     34        6          -0.000045747    0.000019834   -0.000008121
     35        6          -0.000015751   -0.000022269    0.000010449
     36        6           0.000009239    0.000011289   -0.000005511
     37        6          -0.000152264    0.000031159   -0.000083741
     38        6           0.000019435   -0.000004155   -0.000038113
     39        6          -0.000023045    0.000010944   -0.000029143
     40        6          -0.000072799   -0.000025790   -0.000017029
     41        6           0.000077243   -0.000009028    0.000034527
     42        6           0.000012994   -0.000031605   -0.000046808
     43        1          -0.000014198    0.000006393   -0.000003168
     44        1           0.000014637   -0.000006828    0.000027430
     45        1          -0.000019204    0.000006471   -0.000004835
     46        1           0.000002218   -0.000048779   -0.000004087
     47        1           0.000008026   -0.000007075    0.000000557
     48        1          -0.000016334    0.000011729   -0.000034335
     49        1          -0.000051402    0.000001068   -0.000002403
     50        1          -0.000065277   -0.000044667   -0.000018919
     51        1          -0.000021596    0.000006391    0.000041057
     52        1          -0.000008526    0.000015946   -0.000008417
     53        1          -0.000012372    0.000003500   -0.000019158
     54        1          -0.000021049    0.000000786   -0.000048189
     55        1           0.000027713   -0.000015663    0.000008824
     56        1          -0.000004584   -0.000004902   -0.000001201
     57        1          -0.000003654   -0.000004762   -0.000002975
     58        1          -0.000006161   -0.000002174   -0.000005667
     59        1           0.000003368    0.000046587    0.000030159
     60        1          -0.000030593   -0.000001656    0.000019498
     61        1          -0.000014173   -0.000003116   -0.000005767
     62        1          -0.000010169    0.000015157   -0.000002730
     63        1           0.000028991   -0.000063617    0.000045204
     64        1           0.000012582   -0.000006325    0.000027690
     65        1          -0.000015292    0.000003478    0.000008827
     66        1           0.000006903   -0.000000503    0.000009015
     67        1          -0.000024202   -0.000008752   -0.000003215
     68        1           0.000000213   -0.000004672   -0.000006696
     69        1           0.000038136   -0.000009256    0.000008615
     70        1           0.000006229    0.000007032   -0.000001807
     71        1          -0.000003605    0.000004139   -0.000004392
     72        1          -0.000023615    0.000146277   -0.000035290
     73        1          -0.000002655    0.000015563    0.000039492
     74        1           0.000004627    0.000006326    0.000020751
     75        1          -0.000005343   -0.000016145    0.000001127
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000315025 RMS     0.000053240

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000205504 RMS     0.000036780
 Search for a local minimum.
 Step number  39 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
 DE= -6.40D-06 DEPred=-4.80D-06 R= 1.33D+00
 SS=  1.41D+00  RLast= 9.63D-02 DXNew= 1.1759D+00 2.8879D-01
 Trust test= 1.33D+00 RLast= 9.63D-02 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00024   0.00193   0.00241   0.00253   0.00348
     Eigenvalues ---    0.00370   0.00428   0.00459   0.00475   0.00494
     Eigenvalues ---    0.00609   0.00662   0.00920   0.01143   0.01242
     Eigenvalues ---    0.01415   0.01462   0.01566   0.01578   0.01676
     Eigenvalues ---    0.01737   0.01764   0.01852   0.01964   0.02032
     Eigenvalues ---    0.02143   0.02150   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02158   0.02159   0.02162   0.02170
     Eigenvalues ---    0.02178   0.02215   0.02226   0.02234   0.02273
     Eigenvalues ---    0.02287   0.02359   0.02464   0.02763   0.03140
     Eigenvalues ---    0.03586   0.03689   0.03771   0.03794   0.04020
     Eigenvalues ---    0.04193   0.04537   0.04797   0.04869   0.04914
     Eigenvalues ---    0.04962   0.05040   0.05262   0.05473   0.05521
     Eigenvalues ---    0.05629   0.05655   0.05688   0.05697   0.05725
     Eigenvalues ---    0.05913   0.06558   0.07434   0.08136   0.08215
     Eigenvalues ---    0.08371   0.08535   0.08625   0.09250   0.09492
     Eigenvalues ---    0.09666   0.10089   0.10361   0.10590   0.10685
     Eigenvalues ---    0.12042   0.12144   0.12295   0.12341   0.12530
     Eigenvalues ---    0.12961   0.13730   0.15478   0.15845   0.15945
     Eigenvalues ---    0.15968   0.15980   0.15994   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16001   0.16006
     Eigenvalues ---    0.16006   0.16012   0.16015   0.16057   0.16084
     Eigenvalues ---    0.16317   0.16552   0.17570   0.18662   0.18887
     Eigenvalues ---    0.20806   0.21329   0.21604   0.21895   0.21993
     Eigenvalues ---    0.22050   0.22203   0.22222   0.22370   0.22479
     Eigenvalues ---    0.22765   0.23305   0.23515   0.23547   0.23694
     Eigenvalues ---    0.23814   0.24067   0.24589   0.24651   0.24763
     Eigenvalues ---    0.24932   0.25025   0.25400   0.25505   0.25828
     Eigenvalues ---    0.26758   0.27639   0.28145   0.28442   0.29133
     Eigenvalues ---    0.29550   0.29721   0.30084   0.30217   0.30362
     Eigenvalues ---    0.31066   0.31679   0.31926   0.32815   0.33155
     Eigenvalues ---    0.33665   0.33858   0.33907   0.33951   0.34034
     Eigenvalues ---    0.34059   0.34134   0.34146   0.34201   0.34246
     Eigenvalues ---    0.34265   0.34268   0.34271   0.34282   0.34293
     Eigenvalues ---    0.34342   0.34479   0.34551   0.34844   0.35028
     Eigenvalues ---    0.35166   0.35187   0.35192   0.35249   0.35269
     Eigenvalues ---    0.35274   0.35299   0.35394   0.35538   0.35644
     Eigenvalues ---    0.35878   0.36617   0.36820   0.37939   0.38299
     Eigenvalues ---    0.40382   0.41818   0.42418   0.42519   0.42904
     Eigenvalues ---    0.43866   0.44898   0.45396   0.45896   0.46237
     Eigenvalues ---    0.46471   0.46484   0.46551   0.46748   0.47055
     Eigenvalues ---    0.47478   0.47806   0.48491   0.50264   0.50962
     Eigenvalues ---    0.51536   0.51793   0.52176   0.52924   0.53944
     Eigenvalues ---    0.57090   0.61234   0.67589   0.71116   0.81532
     Eigenvalues ---    0.90216   0.94930   0.98674   1.342321000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-1.10696665D-06.
 DIIS coeffs:      1.41558     -0.05500     -0.38773     -0.08127      0.10842
 Iteration  1 RMS(Cart)=  0.01172473 RMS(Int)=  0.00013412
 Iteration  2 RMS(Cart)=  0.00014579 RMS(Int)=  0.00000030
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000030
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64396   0.00018   0.00016   0.00021   0.00038   2.64433
    R2        2.66975   0.00021   0.00009   0.00026   0.00035   2.67010
    R3        3.03267  -0.00001  -0.00005  -0.00010  -0.00015   3.03252
    R4        3.30918   0.00000  -0.00022  -0.00010  -0.00032   3.30886
    R5        2.59503  -0.00004   0.00004  -0.00001   0.00003   2.59507
    R6        2.59297   0.00004  -0.00009   0.00003  -0.00005   2.59291
    R7        2.59811   0.00002   0.00001   0.00000   0.00001   2.59812
    R8        2.72451   0.00011   0.00011   0.00008   0.00019   2.72469
    R9        2.60354   0.00006   0.00001  -0.00010  -0.00009   2.60345
   R10        2.58841   0.00005  -0.00015   0.00015   0.00000   2.58842
   R11        1.84164  -0.00005   0.00004  -0.00001   0.00003   1.84166
   R12        2.33152  -0.00001   0.00008  -0.00004   0.00004   2.33156
   R13        2.66861   0.00011   0.00009   0.00020   0.00028   2.66890
   R14        1.88512   0.00000  -0.00011  -0.00007  -0.00018   1.88494
   R15        2.56165   0.00009  -0.00022  -0.00001  -0.00022   2.56142
   R16        2.53101   0.00004   0.00024   0.00004   0.00029   2.53129
   R17        2.88860  -0.00006  -0.00009  -0.00010  -0.00018   2.88842
   R18        2.90316   0.00002   0.00033  -0.00007   0.00026   2.90342
   R19        2.90213   0.00019   0.00011   0.00036   0.00047   2.90260
   R20        2.81856   0.00000   0.00015  -0.00003   0.00012   2.81868
   R21        2.12681   0.00001   0.00005   0.00002   0.00007   2.12688
   R22        2.12104   0.00000   0.00016   0.00001   0.00016   2.12121
   R23        2.86301   0.00004  -0.00005  -0.00008  -0.00012   2.86288
   R24        2.12374   0.00000   0.00013  -0.00004   0.00010   2.12384
   R25        2.12046  -0.00002   0.00007  -0.00003   0.00004   2.12050
   R26        2.86046   0.00007   0.00004   0.00013   0.00017   2.86063
   R27        2.11962   0.00001   0.00012   0.00000   0.00012   2.11974
   R28        2.12019  -0.00002   0.00013  -0.00002   0.00011   2.12030
   R29        2.56439   0.00013  -0.00007   0.00006  -0.00001   2.56438
   R30        2.83259  -0.00004   0.00016  -0.00003   0.00014   2.83273
   R31        2.77937   0.00002  -0.00021   0.00002  -0.00019   2.77918
   R32        2.81609   0.00001   0.00012  -0.00007   0.00005   2.81614
   R33        2.12201  -0.00003   0.00022  -0.00001   0.00021   2.12222
   R34        2.12406   0.00008  -0.00010   0.00011   0.00001   2.12407
   R35        2.88513   0.00009  -0.00043   0.00011  -0.00032   2.88481
   R36        2.84096  -0.00010   0.00001  -0.00006  -0.00005   2.84091
   R37        2.14332   0.00005  -0.00005   0.00009   0.00004   2.14336
   R38        2.84848   0.00001   0.00001   0.00003   0.00004   2.84852
   R39        2.12234   0.00000   0.00002   0.00001   0.00003   2.12237
   R40        2.11952   0.00001   0.00003   0.00002   0.00005   2.11957
   R41        2.84812   0.00004   0.00003   0.00010   0.00012   2.84824
   R42        2.12126  -0.00004   0.00028  -0.00006   0.00022   2.12148
   R43        2.12000   0.00000   0.00014   0.00001   0.00015   2.12015
   R44        2.63922  -0.00004  -0.00004  -0.00002  -0.00007   2.63916
   R45        2.64450   0.00000  -0.00009   0.00005  -0.00004   2.64446
   R46        2.64263   0.00002   0.00010   0.00004   0.00015   2.64278
   R47        2.64751   0.00003  -0.00010   0.00002  -0.00008   2.64743
   R48        2.11067   0.00000   0.00002   0.00000   0.00003   2.11069
   R49        2.11040   0.00000   0.00003   0.00001   0.00003   2.11043
   R50        2.11068   0.00000   0.00002   0.00000   0.00003   2.11070
   R51        2.11044   0.00001   0.00000   0.00002   0.00001   2.11045
   R52        2.11046   0.00000   0.00004   0.00001   0.00005   2.11050
   R53        2.11093   0.00000  -0.00002   0.00001  -0.00001   2.11092
   R54        2.66225  -0.00002   0.00028   0.00000   0.00028   2.66253
   R55        2.08690  -0.00007   0.00007  -0.00006   0.00001   2.08691
   R56        2.63384  -0.00002  -0.00011   0.00003  -0.00008   2.63376
   R57        2.08087   0.00001  -0.00002   0.00003   0.00000   2.08088
   R58        2.63579  -0.00002   0.00006  -0.00002   0.00003   2.63582
   R59        2.08140  -0.00001  -0.00006  -0.00001  -0.00008   2.08132
   R60        2.63246   0.00000   0.00003   0.00004   0.00007   2.63252
   R61        2.07969  -0.00001   0.00002  -0.00001   0.00001   2.07970
   R62        2.66519   0.00010  -0.00022   0.00007  -0.00015   2.66504
   R63        2.62987  -0.00004   0.00012   0.00004   0.00015   2.63002
   R64        2.08035   0.00000   0.00000   0.00001   0.00001   2.08036
   R65        2.07923   0.00000   0.00006   0.00000   0.00006   2.07929
   R66        2.63432  -0.00001   0.00001   0.00002   0.00003   2.63434
   R67        2.08134   0.00004  -0.00008   0.00004  -0.00005   2.08129
   R68        2.63699   0.00000  -0.00004   0.00001  -0.00003   2.63696
   R69        2.07889  -0.00001   0.00004  -0.00001   0.00003   2.07893
   R70        2.07824  -0.00001   0.00001   0.00000   0.00001   2.07826
   R71        2.65254   0.00000   0.00027   0.00004   0.00031   2.65285
   R72        2.64547   0.00004  -0.00024  -0.00005  -0.00029   2.64518
   R73        2.08447  -0.00001   0.00006   0.00000   0.00006   2.08453
   R74        2.63272   0.00004   0.00023   0.00009   0.00032   2.63304
   R75        2.08279  -0.00002   0.00003  -0.00003   0.00000   2.08279
   R76        2.67006   0.00003  -0.00023  -0.00007  -0.00030   2.66977
   R77        2.87669   0.00006   0.00004   0.00008   0.00012   2.87681
   R78        2.09292   0.00000   0.00006   0.00000   0.00006   2.09298
    A1        2.02323   0.00001   0.00020  -0.00001   0.00019   2.02342
    A2        1.93117  -0.00002  -0.00005  -0.00001  -0.00006   1.93112
    A3        1.87480   0.00005  -0.00060   0.00022  -0.00038   1.87442
    A4        1.97749  -0.00003   0.00007  -0.00028  -0.00021   1.97728
    A5        1.84216  -0.00002   0.00008   0.00015   0.00022   1.84239
    A6        1.79459   0.00001   0.00027  -0.00003   0.00024   1.79483
    A7        2.07130   0.00003   0.00035   0.00029   0.00063   2.07193
    A8        1.89699   0.00004   0.00002   0.00012   0.00014   1.89713
    A9        2.19710  -0.00006  -0.00049  -0.00056  -0.00105   2.19605
   A10        2.10745   0.00005   0.00055   0.00045   0.00100   2.10844
   A11        1.97045   0.00001  -0.00010   0.00024   0.00014   1.97059
   A12        2.06454   0.00002  -0.00002   0.00005   0.00003   2.06457
   A13        1.95044  -0.00001   0.00022   0.00016   0.00038   1.95082
   A14        1.86062   0.00003  -0.00021  -0.00010  -0.00031   1.86031
   A15        1.83626   0.00002  -0.00017   0.00032   0.00015   1.83640
   A16        1.95058  -0.00008   0.00034  -0.00027   0.00007   1.95065
   A17        1.92619   0.00001  -0.00006  -0.00007  -0.00013   1.92606
   A18        1.93571   0.00004  -0.00016   0.00000  -0.00016   1.93555
   A19        1.96710   0.00000   0.00043   0.00009   0.00052   1.96762
   A20        1.91448   0.00000  -0.00012   0.00002  -0.00010   1.91438
   A21        1.90065  -0.00001  -0.00006  -0.00003  -0.00009   1.90056
   A22        1.87997   0.00001  -0.00005   0.00001  -0.00004   1.87993
   A23        1.92531  -0.00001   0.00005  -0.00011  -0.00006   1.92524
   A24        1.87404   0.00001  -0.00028   0.00002  -0.00026   1.87378
   A25        1.99579  -0.00007   0.00017  -0.00029  -0.00012   1.99568
   A26        1.87775   0.00003  -0.00012   0.00007  -0.00005   1.87771
   A27        1.89086   0.00003  -0.00018   0.00012  -0.00006   1.89079
   A28        1.90961   0.00003  -0.00011   0.00012   0.00001   1.90962
   A29        1.91382  -0.00001   0.00024  -0.00004   0.00020   1.91401
   A30        1.87183  -0.00001  -0.00002   0.00004   0.00002   1.87185
   A31        1.98408   0.00006   0.00006   0.00019   0.00025   1.98432
   A32        1.88424  -0.00002   0.00003  -0.00010  -0.00007   1.88418
   A33        1.89107   0.00000   0.00001   0.00011   0.00012   1.89119
   A34        1.91465  -0.00002  -0.00015  -0.00011  -0.00026   1.91439
   A35        1.90064  -0.00003   0.00004  -0.00001   0.00003   1.90068
   A36        1.88677   0.00001   0.00000  -0.00009  -0.00009   1.88668
   A37        2.03828  -0.00010   0.00016  -0.00016   0.00000   2.03828
   A38        2.11275   0.00006   0.00008   0.00011   0.00019   2.11294
   A39        2.12924   0.00004  -0.00021   0.00004  -0.00016   2.12908
   A40        2.20569   0.00016  -0.00002   0.00009   0.00007   2.20576
   A41        2.05934  -0.00005   0.00008  -0.00005   0.00004   2.05937
   A42        2.01803  -0.00012  -0.00007  -0.00004  -0.00011   2.01792
   A43        1.94427   0.00008   0.00043   0.00028   0.00071   1.94498
   A44        1.91643  -0.00004   0.00009  -0.00009   0.00000   1.91643
   A45        1.91986  -0.00002   0.00003  -0.00009  -0.00006   1.91980
   A46        1.91751  -0.00003  -0.00012  -0.00001  -0.00013   1.91738
   A47        1.89234  -0.00001  -0.00019  -0.00007  -0.00026   1.89208
   A48        1.87190   0.00001  -0.00029  -0.00002  -0.00031   1.87159
   A49        1.96967  -0.00006   0.00057  -0.00022   0.00034   1.97001
   A50        1.92615   0.00011  -0.00064   0.00024  -0.00040   1.92574
   A51        1.87397  -0.00002  -0.00032   0.00010  -0.00022   1.87375
   A52        1.94335   0.00000   0.00007  -0.00003   0.00005   1.94340
   A53        1.86670   0.00005   0.00040  -0.00007   0.00033   1.86703
   A54        1.87943  -0.00007  -0.00009  -0.00001  -0.00010   1.87932
   A55        1.93783   0.00000   0.00001   0.00001   0.00003   1.93786
   A56        1.90661   0.00001  -0.00006   0.00011   0.00005   1.90667
   A57        1.92026   0.00001  -0.00020   0.00000  -0.00020   1.92006
   A58        1.91732  -0.00001   0.00000  -0.00005  -0.00005   1.91727
   A59        1.91239  -0.00001   0.00003  -0.00006  -0.00003   1.91236
   A60        1.86813   0.00000   0.00023  -0.00002   0.00021   1.86834
   A61        1.94613   0.00008  -0.00039   0.00003  -0.00036   1.94577
   A62        2.11263  -0.00002   0.00026   0.00008   0.00033   2.11296
   A63        2.22349  -0.00006   0.00015  -0.00011   0.00004   2.22352
   A64        1.95124  -0.00004   0.00027  -0.00009   0.00018   1.95142
   A65        1.89302   0.00005  -0.00028   0.00021  -0.00007   1.89295
   A66        1.91934  -0.00002   0.00052  -0.00010   0.00042   1.91977
   A67        1.90958  -0.00001   0.00013  -0.00002   0.00011   1.90969
   A68        1.91483   0.00004  -0.00049   0.00011  -0.00038   1.91446
   A69        1.87406  -0.00002  -0.00017  -0.00011  -0.00028   1.87378
   A70        2.10352   0.00008  -0.00036  -0.00019  -0.00055   2.10297
   A71        2.09348  -0.00007   0.00015   0.00021   0.00037   2.09385
   A72        2.08615  -0.00001   0.00021  -0.00003   0.00018   2.08633
   A73        2.10806  -0.00002  -0.00041  -0.00011  -0.00052   2.10753
   A74        2.09443   0.00003   0.00044   0.00013   0.00056   2.09499
   A75        2.08054  -0.00001  -0.00004  -0.00002  -0.00006   2.08048
   A76        1.93491   0.00001  -0.00008   0.00001  -0.00007   1.93484
   A77        1.92214   0.00001  -0.00006   0.00002  -0.00004   1.92209
   A78        1.93194   0.00001  -0.00007   0.00003  -0.00004   1.93190
   A79        1.89218  -0.00001   0.00006  -0.00002   0.00004   1.89221
   A80        1.89004  -0.00001   0.00010  -0.00003   0.00007   1.89011
   A81        1.89146  -0.00001   0.00007  -0.00003   0.00004   1.89150
   A82        1.93124   0.00002  -0.00021   0.00007  -0.00013   1.93111
   A83        1.92054   0.00001  -0.00011   0.00005  -0.00006   1.92047
   A84        1.93520   0.00001  -0.00006   0.00002  -0.00003   1.93516
   A85        1.89430  -0.00001   0.00002  -0.00001   0.00001   1.89431
   A86        1.88832  -0.00003   0.00035  -0.00009   0.00025   1.88858
   A87        1.89315  -0.00001   0.00002  -0.00005  -0.00002   1.89313
   A88        2.10510   0.00001  -0.00019   0.00004  -0.00014   2.10495
   A89        2.07638   0.00003  -0.00021   0.00007  -0.00014   2.07624
   A90        2.10137  -0.00004   0.00039  -0.00013   0.00026   2.10163
   A91        2.09522   0.00004  -0.00011   0.00003  -0.00007   2.09515
   A92        2.09458   0.00001  -0.00025   0.00004  -0.00021   2.09436
   A93        2.09338  -0.00005   0.00036  -0.00007   0.00029   2.09367
   A94        2.10111   0.00000   0.00008   0.00000   0.00007   2.10118
   A95        2.09353  -0.00001   0.00002  -0.00003  -0.00001   2.09351
   A96        2.08855   0.00001  -0.00009   0.00004  -0.00006   2.08849
   A97        2.10057   0.00000  -0.00004   0.00001  -0.00003   2.10054
   A98        2.08783   0.00001   0.00008   0.00003   0.00011   2.08794
   A99        2.09479   0.00000  -0.00004  -0.00005  -0.00008   2.09471
   A100       2.09739   0.00003  -0.00017  -0.00016  -0.00033   2.09706
   A101       2.10544  -0.00002   0.00016   0.00017   0.00032   2.10577
   A102       2.08031  -0.00001   0.00001   0.00000   0.00001   2.08031
   A103       2.10995  -0.00002   0.00004  -0.00003   0.00001   2.10997
   A104       2.08948  -0.00001   0.00016  -0.00002   0.00014   2.08961
   A105       2.08371   0.00003  -0.00021   0.00005  -0.00015   2.08356
   A106       2.08782  -0.00001   0.00004   0.00000   0.00003   2.08785
   A107       2.10518   0.00000   0.00007  -0.00002   0.00005   2.10523
   A108       2.09018   0.00001  -0.00010   0.00002  -0.00008   2.09010
   A109       2.09650   0.00000  -0.00007   0.00002  -0.00005   2.09644
   A110       2.09360   0.00001  -0.00018  -0.00002  -0.00020   2.09340
   A111       2.09309  -0.00001   0.00025   0.00000   0.00025   2.09334
   A112       2.09682  -0.00001   0.00011  -0.00002   0.00010   2.09692
   A113       2.09222   0.00000  -0.00008   0.00001  -0.00008   2.09214
   A114       2.09414   0.00000  -0.00003   0.00001  -0.00002   2.09413
   A115       2.09084   0.00001  -0.00003   0.00000  -0.00003   2.09081
   A116       2.09588  -0.00001   0.00000   0.00000   0.00000   2.09589
   A117       2.09647  -0.00001   0.00003   0.00000   0.00003   2.09649
   A118       2.04818  -0.00001  -0.00002  -0.00022  -0.00024   2.04794
   A119       2.09730   0.00003  -0.00006   0.00025   0.00019   2.09750
   A120       2.13732  -0.00003   0.00007  -0.00002   0.00005   2.13737
   A121       2.07927   0.00001  -0.00007  -0.00003  -0.00009   2.07918
   A122       2.09829  -0.00003  -0.00009  -0.00012  -0.00020   2.09808
   A123       2.10562   0.00001   0.00015   0.00014   0.00030   2.10591
   A124       2.06639   0.00001   0.00000   0.00004   0.00004   2.06644
   A125       2.11108   0.00000   0.00027   0.00011   0.00037   2.11145
   A126       2.10571  -0.00001  -0.00027  -0.00015  -0.00042   2.10529
   A127       2.07672  -0.00001   0.00006  -0.00001   0.00005   2.07677
   A128       2.09755   0.00009  -0.00079  -0.00023  -0.00102   2.09653
   A129       2.10879  -0.00008   0.00073   0.00025   0.00098   2.10977
   A130       2.14212  -0.00001  -0.00005  -0.00003  -0.00008   2.14204
   A131       2.03269   0.00002  -0.00035  -0.00006  -0.00041   2.03228
   A132       2.10838  -0.00001   0.00040   0.00009   0.00049   2.10887
   A133       1.82467   0.00000  -0.00011  -0.00004  -0.00015   1.82452
   A134       1.81933  -0.00001  -0.00005  -0.00001  -0.00006   1.81928
   A135       1.99143   0.00001  -0.00009  -0.00013  -0.00022   1.99121
   A136       1.82280  -0.00001   0.00018  -0.00005   0.00013   1.82293
   A137       2.00293  -0.00001   0.00027   0.00013   0.00040   2.00333
   A138       1.98268   0.00002  -0.00020   0.00009  -0.00011   1.98256
    D1        2.59001   0.00002   0.00006   0.00135   0.00141   2.59142
    D2       -0.69879   0.00003  -0.00028   0.00250   0.00222  -0.69657
    D3        0.28372   0.00004  -0.00024   0.00162   0.00138   0.28510
    D4       -3.00509   0.00005  -0.00058   0.00277   0.00219  -3.00290
    D5       -1.69570   0.00007  -0.00051   0.00158   0.00108  -1.69463
    D6        1.29867   0.00008  -0.00085   0.00274   0.00189   1.30056
    D7        1.18374   0.00001  -0.00194  -0.00143  -0.00338   1.18036
    D8       -1.92891   0.00000  -0.00170  -0.00171  -0.00340  -1.93231
    D9       -2.93082   0.00004  -0.00199  -0.00124  -0.00323  -2.93405
   D10        0.23973   0.00003  -0.00175  -0.00151  -0.00326   0.23647
   D11       -0.85431   0.00001  -0.00176  -0.00151  -0.00327  -0.85758
   D12        2.31623  -0.00001  -0.00152  -0.00178  -0.00330   2.31294
   D13       -0.73722   0.00001   0.00221   0.00125   0.00346  -0.73376
   D14        1.39867  -0.00007   0.00263   0.00094   0.00358   1.40224
   D15       -2.82783  -0.00001   0.00227   0.00105   0.00332  -2.82451
   D16       -2.88642  -0.00002  -0.00174  -0.00121  -0.00295  -2.88938
   D17        0.29843  -0.00004  -0.00201  -0.00116  -0.00317   0.29526
   D18       -0.72056  -0.00002   0.00131  -0.00196  -0.00065  -0.72121
   D19        2.50141  -0.00001   0.00081  -0.00192  -0.00111   2.50030
   D20       -0.85514  -0.00001  -0.00237  -0.00389  -0.00626  -0.86140
   D21        2.29671  -0.00005  -0.00170  -0.00449  -0.00619   2.29052
   D22        2.42373  -0.00002  -0.00210  -0.00499  -0.00709   2.41664
   D23       -0.70760  -0.00006  -0.00142  -0.00559  -0.00702  -0.71462
   D24       -3.11211  -0.00002   0.00089  -0.00001   0.00088  -3.11123
   D25       -0.00018  -0.00001   0.00064   0.00027   0.00092   0.00073
   D26       -0.00203   0.00001  -0.00079   0.00007  -0.00073  -0.00276
   D27        3.13702   0.00001  -0.00055   0.00010  -0.00044   3.13658
   D28        0.75616   0.00000  -0.00107  -0.00048  -0.00155   0.75461
   D29       -1.33832  -0.00002  -0.00120  -0.00057  -0.00177  -1.34009
   D30        2.89858  -0.00003  -0.00075  -0.00059  -0.00134   2.89724
   D31       -1.32737   0.00002  -0.00118  -0.00027  -0.00146  -1.32883
   D32        2.86133   0.00001  -0.00131  -0.00037  -0.00168   2.85965
   D33        0.81505   0.00000  -0.00087  -0.00038  -0.00125   0.81380
   D34        2.79303   0.00002  -0.00118  -0.00003  -0.00121   2.79182
   D35        0.69855   0.00001  -0.00131  -0.00012  -0.00143   0.69712
   D36       -1.34773   0.00000  -0.00087  -0.00014  -0.00101  -1.34874
   D37        2.95046   0.00005  -0.00200  -0.00057  -0.00257   2.94789
   D38        0.82557   0.00003  -0.00189  -0.00059  -0.00247   0.82310
   D39       -1.19276   0.00001  -0.00171  -0.00073  -0.00244  -1.19520
   D40       -1.19692   0.00001  -0.00165  -0.00060  -0.00226  -1.19918
   D41        2.96138  -0.00001  -0.00154  -0.00062  -0.00216   2.95922
   D42        0.94305  -0.00003  -0.00137  -0.00076  -0.00213   0.94092
   D43        0.96050   0.00000  -0.00160  -0.00089  -0.00249   0.95801
   D44       -1.16438  -0.00002  -0.00149  -0.00091  -0.00240  -1.16678
   D45        3.10047  -0.00004  -0.00131  -0.00105  -0.00236   3.09810
   D46        0.77694  -0.00001   0.00056   0.00159   0.00215   0.77909
   D47        2.90528  -0.00001   0.00044   0.00150   0.00194   2.90722
   D48       -1.33847  -0.00001   0.00046   0.00139   0.00185  -1.33661
   D49       -1.32968  -0.00001   0.00043   0.00125   0.00167  -1.32801
   D50        0.79866  -0.00001   0.00031   0.00116   0.00146   0.80012
   D51        2.83810  -0.00002   0.00033   0.00105   0.00138   2.83948
   D52        2.78217   0.00005   0.00014   0.00165   0.00179   2.78395
   D53       -1.37267   0.00005   0.00002   0.00155   0.00157  -1.37110
   D54        0.66676   0.00005   0.00004   0.00145   0.00149   0.66826
   D55        2.84552  -0.00001  -0.00063  -0.00043  -0.00107   2.84445
   D56       -0.37727  -0.00002  -0.00011  -0.00047  -0.00059  -0.37786
   D57       -1.32341   0.00000  -0.00055  -0.00034  -0.00089  -1.32430
   D58        1.73699  -0.00001  -0.00003  -0.00038  -0.00041   1.73658
   D59        0.71696   0.00002  -0.00090  -0.00037  -0.00127   0.71569
   D60       -2.50583   0.00000  -0.00038  -0.00041  -0.00079  -2.50662
   D61       -2.93993  -0.00005   0.00029  -0.00230  -0.00201  -2.94194
   D62        1.21502  -0.00005   0.00008  -0.00240  -0.00232   1.21270
   D63       -0.84111  -0.00003   0.00036  -0.00227  -0.00191  -0.84301
   D64       -0.83262  -0.00003   0.00017  -0.00231  -0.00214  -0.83476
   D65       -2.96085  -0.00003  -0.00004  -0.00242  -0.00245  -2.96331
   D66        1.26621  -0.00001   0.00024  -0.00228  -0.00204   1.26417
   D67        1.21581  -0.00003   0.00022  -0.00222  -0.00199   1.21382
   D68       -0.91242  -0.00002   0.00002  -0.00232  -0.00230  -0.91473
   D69       -2.96855  -0.00001   0.00030  -0.00218  -0.00189  -2.97044
   D70        3.12601   0.00000   0.00000   0.00031   0.00031   3.12632
   D71       -1.04002   0.00000  -0.00003   0.00033   0.00030  -1.03972
   D72        1.00591   0.00001   0.00010   0.00037   0.00047   1.00638
   D73        1.01461   0.00000   0.00002   0.00039   0.00041   1.01502
   D74        3.13177   0.00000  -0.00001   0.00041   0.00041   3.13217
   D75       -1.10548   0.00000   0.00012   0.00046   0.00057  -1.10491
   D76       -1.04713   0.00002   0.00008   0.00057   0.00065  -1.04648
   D77        1.07002   0.00002   0.00005   0.00059   0.00065   1.07067
   D78        3.11596   0.00003   0.00018   0.00064   0.00081   3.11677
   D79       -0.13643  -0.00005   0.00131   0.00033   0.00164  -0.13480
   D80        2.98733  -0.00003   0.00081   0.00056   0.00137   2.98870
   D81        3.08978  -0.00002   0.00076   0.00038   0.00115   3.09092
   D82       -0.06965  -0.00001   0.00026   0.00062   0.00088  -0.06877
   D83        0.98284  -0.00004  -0.00103   0.00057  -0.00046   0.98238
   D84       -1.20391  -0.00007  -0.00106   0.00059  -0.00047  -1.20437
   D85        3.03548  -0.00003  -0.00042   0.00042   0.00000   3.03548
   D86       -2.14129  -0.00005  -0.00054   0.00034  -0.00020  -2.14149
   D87        1.95515  -0.00008  -0.00057   0.00036  -0.00021   1.95494
   D88       -0.08865  -0.00005   0.00007   0.00019   0.00026  -0.08839
   D89        0.13427   0.00002   0.00078   0.00020   0.00097   0.13525
   D90       -2.95665   0.00000   0.00047   0.00026   0.00073  -2.95592
   D91       -3.02324   0.00004   0.00033   0.00041   0.00074  -3.02250
   D92        0.16902   0.00001   0.00002   0.00047   0.00049   0.16951
   D93       -1.95724   0.00002  -0.00559  -0.00119  -0.00677  -1.96401
   D94        1.20361   0.00001  -0.00469  -0.00105  -0.00574   1.19787
   D95        0.17036   0.00001  -0.00526  -0.00112  -0.00638   0.16398
   D96       -2.95197   0.00000  -0.00437  -0.00099  -0.00535  -2.95732
   D97        2.21097   0.00000  -0.00578  -0.00120  -0.00698   2.20399
   D98       -0.91136   0.00000  -0.00489  -0.00106  -0.00595  -0.91730
   D99        1.29692  -0.00003   0.00264   0.00148   0.00412   1.30104
   D100      -2.87926  -0.00004   0.00278   0.00153   0.00432  -2.87495
   D101      -0.83463  -0.00004   0.00272   0.00146   0.00418  -0.83045
   D102      -2.80887   0.00006   0.00228   0.00160   0.00388  -2.80499
   D103      -0.70187   0.00005   0.00243   0.00165   0.00408  -0.69779
   D104       1.34276   0.00005   0.00236   0.00158   0.00394   1.34670
   D105      -0.75998   0.00001   0.00245   0.00152   0.00398  -0.75600
   D106       1.34702   0.00000   0.00260   0.00158   0.00418   1.35120
   D107      -2.89154  -0.00001   0.00253   0.00151   0.00404  -2.88749
   D108       1.32564   0.00001   0.00025   0.00152   0.00177   1.32742
   D109      -1.80718   0.00003   0.00079   0.00157   0.00236  -1.80481
   D110      -0.87597   0.00002  -0.00007   0.00166   0.00159  -0.87437
   D111       2.27440   0.00003   0.00048   0.00171   0.00219   2.27658
   D112      -2.91712   0.00000  -0.00054   0.00177   0.00123  -2.91589
   D113       0.23324   0.00002   0.00001   0.00182   0.00183   0.23506
   D114      -1.04915   0.00000  -0.00062  -0.00026  -0.00088  -1.05003
   D115       3.13996   0.00000  -0.00060  -0.00026  -0.00086   3.13911
   D116       1.04868   0.00000  -0.00059  -0.00026  -0.00085   1.04783
   D117       3.12318  -0.00001  -0.00056  -0.00038  -0.00093   3.12224
   D118       1.02910  -0.00001  -0.00053  -0.00038  -0.00091   1.02819
   D119      -1.06218  -0.00001  -0.00053  -0.00038  -0.00091  -1.06309
   D120       1.07555   0.00001  -0.00085  -0.00029  -0.00114   1.07441
   D121      -1.01852   0.00001  -0.00083  -0.00029  -0.00112  -1.01964
   D122      -3.10981   0.00001  -0.00082  -0.00029  -0.00111  -3.11092
   D123      -1.02272   0.00003   0.00031   0.00140   0.00171  -1.02101
   D124      -3.11606   0.00003   0.00049   0.00134   0.00182  -3.11424
   D125       1.07269   0.00003   0.00057   0.00135   0.00192   1.07460
   D126      -3.12005   0.00000   0.00040   0.00121   0.00161  -3.11844
   D127       1.06980   0.00000   0.00057   0.00115   0.00172   1.07152
   D128      -1.02465   0.00000   0.00066   0.00116   0.00182  -1.02283
   D129       1.11142   0.00001   0.00081   0.00129   0.00210   1.11353
   D130      -0.98192   0.00000   0.00099   0.00123   0.00222  -0.97970
   D131      -3.07636   0.00000   0.00107   0.00124   0.00231  -3.07405
   D132      -3.07494   0.00003   0.00092  -0.00005   0.00087  -3.07407
   D133       0.03870  -0.00001   0.00065  -0.00075  -0.00010   0.03861
   D134       0.05792   0.00001   0.00038  -0.00010   0.00028   0.05820
   D135      -3.11162  -0.00003   0.00011  -0.00080  -0.00069  -3.11231
   D136       3.11923  -0.00002  -0.00123  -0.00017  -0.00140   3.11783
   D137      -0.01967  -0.00001  -0.00124  -0.00024  -0.00147  -0.02115
   D138      -0.01368  -0.00001  -0.00069  -0.00012  -0.00081  -0.01449
   D139       3.13060   0.00000  -0.00070  -0.00019  -0.00088   3.12972
   D140      -3.12132  -0.00001   0.00125   0.00027   0.00153  -3.11980
   D141       0.02225   0.00000   0.00123   0.00051   0.00174   0.02398
   D142       0.00116   0.00000   0.00037   0.00014   0.00051   0.00167
   D143      -3.13846   0.00001   0.00035   0.00037   0.00072  -3.13774
   D144       3.12394   0.00000  -0.00101  -0.00024  -0.00125   3.12269
   D145      -0.01803   0.00000  -0.00075  -0.00026  -0.00101  -0.01904
   D146       0.00130   0.00000  -0.00013  -0.00010  -0.00023   0.00108
   D147      -3.14067   0.00000   0.00013  -0.00012   0.00001  -3.14065
   D148       3.08697  -0.00004   0.00083  -0.00026   0.00057   3.08754
   D149      -0.06473   0.00000   0.00016   0.00033   0.00050  -0.06423
   D150      -0.02627  -0.00001   0.00111   0.00045   0.00156  -0.02471
   D151       3.10521   0.00003   0.00044   0.00104   0.00148   3.10670
   D152      -0.02348   0.00000   0.00046   0.00011   0.00057  -0.02291
   D153       3.12809   0.00001   0.00082   0.00021   0.00103   3.12912
   D154       3.11543  -0.00001   0.00046   0.00017   0.00063   3.11606
   D155      -0.01619   0.00001   0.00082   0.00027   0.00109  -0.01509
   D156      -0.00241   0.00000  -0.00028  -0.00008  -0.00036  -0.00277
   D157       3.13833   0.00000  -0.00041  -0.00001  -0.00042   3.13791
   D158       3.13722   0.00000  -0.00026  -0.00031  -0.00057   3.13665
   D159      -0.00523   0.00000  -0.00039  -0.00025  -0.00064  -0.00587
   D160      -0.00253   0.00000  -0.00020  -0.00001  -0.00021  -0.00273
   D161       3.13963   0.00000  -0.00003  -0.00007  -0.00010   3.13953
   D162       3.13945   0.00001  -0.00046   0.00001  -0.00045   3.13900
   D163      -0.00158   0.00000  -0.00029  -0.00005  -0.00034  -0.00192
   D164      -3.12436   0.00003  -0.00106   0.00025  -0.00081  -3.12518
   D165       0.02080   0.00002  -0.00163   0.00033  -0.00130   0.01949
   D166       0.02739  -0.00001  -0.00039  -0.00035  -0.00074   0.02665
   D167      -3.11064  -0.00002  -0.00096  -0.00026  -0.00123  -3.11186
   D168       0.01631   0.00001   0.00009   0.00013   0.00021   0.01652
   D169      -3.12882   0.00002   0.00066   0.00004   0.00070  -3.12812
   D170      -3.13523  -0.00001  -0.00027   0.00003  -0.00024  -3.13547
   D171       0.00283   0.00000   0.00030  -0.00006   0.00024   0.00307
   D172       0.00118   0.00000  -0.00005  -0.00003  -0.00008   0.00110
   D173      -3.14065   0.00000  -0.00017   0.00000  -0.00017  -3.14083
   D174      -3.13955   0.00000   0.00008  -0.00009  -0.00001  -3.13957
   D175       0.00179   0.00000  -0.00004  -0.00007  -0.00011   0.00169
   D176       0.00128   0.00000   0.00029   0.00007   0.00036   0.00163
   D177      -3.14007   0.00000   0.00041   0.00005   0.00045  -3.13962
   D178      -3.14089   0.00000   0.00012   0.00013   0.00025  -3.14063
   D179       0.00095   0.00000   0.00024   0.00011   0.00035   0.00130
   D180       3.11020   0.00002  -0.00023  -0.00012  -0.00035   3.10985
   D181      -0.03630   0.00000   0.00002  -0.00026  -0.00024  -0.03654
   D182      -0.00092   0.00000   0.00003  -0.00040  -0.00037  -0.00129
   D183       3.13577  -0.00002   0.00028  -0.00054  -0.00026   3.13550
   D184       0.00413   0.00001  -0.00056   0.00019  -0.00037   0.00375
   D185      -3.14077  -0.00001  -0.00036  -0.00049  -0.00086   3.14156
   D186      -3.13254   0.00003  -0.00081   0.00033  -0.00048  -3.13302
   D187       0.00575   0.00001  -0.00061  -0.00035  -0.00096   0.00479
   D188      -0.00617  -0.00001   0.00042   0.00013   0.00055  -0.00562
   D189       3.11822  -0.00001   0.00086   0.00076   0.00163   3.11984
   D190       3.13871   0.00001   0.00022   0.00081   0.00103   3.13974
   D191      -0.02008   0.00001   0.00067   0.00144   0.00210  -0.01798
   D192       0.00531   0.00000   0.00027  -0.00027   0.00000   0.00531
   D193      -3.13363   0.00000   0.00001  -0.00031  -0.00030  -3.13393
   D194      -3.11896   0.00000  -0.00016  -0.00090  -0.00107  -3.12003
   D195       0.02528   0.00000  -0.00042  -0.00094  -0.00136   0.02392
   D196       0.86521   0.00003   0.02388   0.01817   0.04205   0.90726
   D197       2.97039   0.00002   0.02387   0.01811   0.04198   3.01237
   D198      -1.21710   0.00001   0.02416   0.01821   0.04238  -1.17472
   D199      -2.29391   0.00003   0.02432   0.01881   0.04313  -2.25077
   D200      -0.18873   0.00003   0.02431   0.01875   0.04307  -0.14566
   D201       1.90697   0.00001   0.02461   0.01885   0.04346   1.95043
         Item               Value     Threshold  Converged?
 Maximum Force            0.000206     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.117085     0.001800     NO 
 RMS     Displacement     0.011733     0.001200     NO 
 Predicted change in Energy=-4.228399D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.568431   -2.769183   -1.335318
      2          9           0       -6.663689    1.611557   -1.210986
      3          9           0       -7.243237    0.289705    0.411133
      4          9           0       -5.854708    1.918053    0.778068
      5          8           0        4.238475    1.437430    0.442145
      6          8           0        2.351954   -1.636379   -1.689142
      7          8           0        4.947610    0.053238    1.940991
      8          8           0       -2.050552   -3.701175   -2.261089
      9          8           0       -0.494416   -1.962156   -1.773087
     10          7           0       -1.299267   -3.468499    0.083733
     11          7           0       -3.944600   -2.151608   -0.307958
     12          6           0        3.227248    1.815893   -0.513419
     13          6           0        2.980455    0.714427   -1.544019
     14          6           0        1.959330    2.135779    0.293217
     15          6           0        3.772839    3.077124   -1.199636
     16          6           0        2.915426   -0.644052   -0.931548
     17          6           0        3.470791   -0.915248    0.276550
     18          6           0        0.862200    2.806460   -0.507804
     19          6           0        3.412122   -2.221844    1.008951
     20          6           0        5.232044    2.974745   -1.589221
     21          6           0        4.227708    0.154490    0.944108
     22          6           0        3.955327   -3.387821    0.186840
     23          6           0        2.011515   -2.492387    1.483457
     24          6           0       -0.214846    3.332525    0.377656
     25          6           0        5.698433    4.233428   -2.275055
     26          6           0        5.459810   -3.359204    0.100605
     27          6           0        1.030101   -2.921283    0.587180
     28          6           0        1.681010   -2.303816    2.830116
     29          6           0       -1.495582    2.771207    0.356822
     30          6           0        0.042432    4.416986    1.226446
     31          6           0       -0.301632   -3.097627    1.012076
     32          6           0        0.376191   -2.526861    3.266207
     33          6           0       -0.619723   -2.911454    2.373341
     34          6           0       -2.505038    3.286328    1.169940
     35          6           0       -0.965764    4.928438    2.040452
     36          6           0       -2.241982    4.364776    2.013198
     37          6           0       -2.875558   -1.659506   -0.980432
     38          6           0       -2.808819   -0.327368   -1.418258
     39          6           0       -3.883087    0.530761   -1.155735
     40          6           0       -4.980587    0.025469   -0.461773
     41          6           0       -4.971003   -1.328189   -0.057464
     42          6           0       -6.158113    0.931610   -0.130300
     43          1           0        3.813772    0.709426   -2.300523
     44          1           0        2.028895    0.939143   -2.095406
     45          1           0        2.259216    2.802267    1.147023
     46          1           0        1.572777    1.180309    0.736846
     47          1           0        3.150633    3.270636   -2.112687
     48          1           0        3.643552    3.944327   -0.499519
     49          1           0        0.428749    2.077548   -1.244012
     50          1           0        1.286525    3.663593   -1.098281
     51          1           0        4.073738   -2.126158    1.925226
     52          1           0        5.848884    2.790933   -0.668844
     53          1           0        5.386954    2.096653   -2.269667
     54          1           0        3.627362   -4.346639    0.669983
     55          1           0        3.517026   -3.366250   -0.845711
     56          1           0        5.108653    4.421675   -3.204710
     57          1           0        6.776201    4.142705   -2.553290
     58          1           0        5.581911    5.116442   -1.601071
     59          1           0        1.566247   -1.277156   -2.140144
     60          1           0        5.809902   -2.401970   -0.355890
     61          1           0        5.823135   -4.206766   -0.529429
     62          1           0        5.918486   -3.450393    1.115049
     63          1           0        1.307925   -3.093931   -0.467610
     64          1           0        2.451525   -1.976617    3.545505
     65          1           0       -1.710441    1.916002   -0.303112
     66          1           0        1.047551    4.864704    1.247817
     67          1           0        0.124633   -2.388326    4.328967
     68          1           0       -1.646435   -3.070193    2.735764
     69          1           0       -3.511980    2.840823    1.145107
     70          1           0       -0.754476    5.779007    2.705401
     71          1           0       -3.038102    4.770055    2.654625
     72          1           0       -1.929319   -4.152946    0.443605
     73          1           0       -1.917748    0.035619   -1.957726
     74          1           0       -3.862887    1.582258   -1.485454
     75          1           0       -5.830246   -1.763333    0.489377
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979851      0.0543938      0.0417016
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2849.2696202073 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440832222831     A.U. after   13 cycles
             Convg  =    0.9535D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000182503   -0.000020711    0.000052737
      2        9           0.000011815    0.000035625    0.000028927
      3        9           0.000028478    0.000005034    0.000048716
      4        9           0.000008943   -0.000025835    0.000000389
      5        8           0.000032691   -0.000025642   -0.000113560
      6        8          -0.000014122    0.000006416   -0.000125315
      7        8           0.000060074    0.000063027    0.000025087
      8        8           0.000001380    0.000073712   -0.000055600
      9        8          -0.000092014    0.000040121   -0.000021589
     10        7          -0.000065496   -0.000170204    0.000011545
     11        7           0.000099342   -0.000086320    0.000030345
     12        6          -0.000042094   -0.000082282    0.000064510
     13        6           0.000064879    0.000009038   -0.000070715
     14        6           0.000000145    0.000124512    0.000032477
     15        6          -0.000023294   -0.000025153   -0.000021509
     16        6          -0.000071823   -0.000212741    0.000030340
     17        6           0.000059844    0.000294774   -0.000009656
     18        6           0.000145840    0.000031102   -0.000009608
     19        6           0.000030514   -0.000443556    0.000058467
     20        6           0.000043618   -0.000028227    0.000039585
     21        6          -0.000159727   -0.000069334    0.000077037
     22        6           0.000120622    0.000221850   -0.000084484
     23        6          -0.000051409    0.000106891   -0.000054793
     24        6           0.000103341    0.000052400   -0.000090376
     25        6           0.000024536    0.000023663    0.000023041
     26        6           0.000061087   -0.000019998    0.000006214
     27        6           0.000111468   -0.000016872    0.000108759
     28        6          -0.000008960   -0.000008708   -0.000065604
     29        6           0.000005953   -0.000046028    0.000050335
     30        6          -0.000013226   -0.000028753    0.000000560
     31        6          -0.000111755    0.000214534   -0.000149850
     32        6           0.000080476   -0.000026444    0.000004919
     33        6          -0.000066349   -0.000112502    0.000115333
     34        6          -0.000093183    0.000063392   -0.000035992
     35        6          -0.000037586   -0.000019516    0.000013090
     36        6           0.000025048    0.000016198   -0.000015376
     37        6          -0.000263111   -0.000072450   -0.000073942
     38        6           0.000046255    0.000109889   -0.000033881
     39        6           0.000061508   -0.000041860    0.000013141
     40        6          -0.000122727   -0.000085116   -0.000050132
     41        6           0.000081779    0.000093757    0.000040907
     42        6          -0.000003454   -0.000000626   -0.000041820
     43        1           0.000007840    0.000020793    0.000012462
     44        1          -0.000002277    0.000017377    0.000058034
     45        1           0.000001672    0.000028306   -0.000029479
     46        1          -0.000012489   -0.000068683   -0.000020121
     47        1           0.000008871    0.000015938    0.000038385
     48        1           0.000010094    0.000069435   -0.000037257
     49        1          -0.000089640   -0.000008357    0.000042220
     50        1          -0.000075522   -0.000071056   -0.000009866
     51        1          -0.000013156    0.000040752    0.000033291
     52        1           0.000016883    0.000012649   -0.000022300
     53        1          -0.000043584    0.000002517   -0.000004817
     54        1          -0.000083098   -0.000011939   -0.000079037
     55        1           0.000019685   -0.000056298    0.000056953
     56        1          -0.000015033   -0.000006284    0.000009600
     57        1           0.000005947   -0.000016126   -0.000002866
     58        1          -0.000005591    0.000005704   -0.000016656
     59        1          -0.000019916    0.000029576    0.000045029
     60        1          -0.000036743    0.000010541    0.000036354
     61        1          -0.000019476   -0.000014179    0.000005247
     62        1          -0.000023025    0.000003766   -0.000010923
     63        1           0.000076764   -0.000053975    0.000058117
     64        1           0.000019263   -0.000035229    0.000040439
     65        1          -0.000011117    0.000006316   -0.000000682
     66        1           0.000011533    0.000000587    0.000008028
     67        1          -0.000029402    0.000014618    0.000001260
     68        1          -0.000004062    0.000032077   -0.000012055
     69        1           0.000061609   -0.000018266    0.000017943
     70        1           0.000012406    0.000010331   -0.000009549
     71        1          -0.000005486    0.000012182   -0.000002057
     72        1           0.000017567    0.000123911   -0.000044939
     73        1           0.000012483    0.000004746    0.000046402
     74        1          -0.000011707    0.000026407    0.000030108
     75        1          -0.000033099   -0.000045195    0.000010070
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000443556 RMS     0.000071528

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000195390 RMS     0.000047171
 Search for a local minimum.
 Step number  40 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40
 DE= -5.85D-06 DEPred=-4.23D-06 R= 1.38D+00
 SS=  1.41D+00  RLast= 1.09D-01 DXNew= 1.1759D+00 3.2733D-01
 Trust test= 1.38D+00 RLast= 1.09D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00014   0.00173   0.00243   0.00252   0.00340
     Eigenvalues ---    0.00352   0.00384   0.00460   0.00474   0.00494
     Eigenvalues ---    0.00564   0.00669   0.00908   0.01128   0.01232
     Eigenvalues ---    0.01421   0.01460   0.01568   0.01579   0.01673
     Eigenvalues ---    0.01738   0.01787   0.01861   0.01969   0.02031
     Eigenvalues ---    0.02144   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02162   0.02163   0.02176
     Eigenvalues ---    0.02181   0.02216   0.02228   0.02250   0.02270
     Eigenvalues ---    0.02331   0.02363   0.02445   0.02761   0.03139
     Eigenvalues ---    0.03596   0.03690   0.03775   0.03801   0.04026
     Eigenvalues ---    0.04203   0.04558   0.04800   0.04872   0.04920
     Eigenvalues ---    0.04966   0.05087   0.05252   0.05519   0.05521
     Eigenvalues ---    0.05636   0.05655   0.05697   0.05709   0.05726
     Eigenvalues ---    0.05923   0.06561   0.07474   0.08135   0.08223
     Eigenvalues ---    0.08374   0.08538   0.08626   0.09227   0.09496
     Eigenvalues ---    0.09647   0.10087   0.10372   0.10591   0.10742
     Eigenvalues ---    0.12048   0.12084   0.12295   0.12315   0.12519
     Eigenvalues ---    0.12974   0.13722   0.15494   0.15840   0.15954
     Eigenvalues ---    0.15971   0.15989   0.15997   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16006
     Eigenvalues ---    0.16010   0.16013   0.16017   0.16058   0.16090
     Eigenvalues ---    0.16324   0.16701   0.17619   0.18600   0.19186
     Eigenvalues ---    0.20946   0.21359   0.21505   0.21901   0.21996
     Eigenvalues ---    0.22084   0.22176   0.22259   0.22369   0.22487
     Eigenvalues ---    0.22758   0.23319   0.23516   0.23559   0.23714
     Eigenvalues ---    0.23806   0.24205   0.24587   0.24640   0.24735
     Eigenvalues ---    0.24954   0.25076   0.25484   0.25567   0.25908
     Eigenvalues ---    0.26702   0.27829   0.28148   0.28427   0.29211
     Eigenvalues ---    0.29552   0.29894   0.30111   0.30270   0.30515
     Eigenvalues ---    0.31106   0.31670   0.31973   0.32911   0.33186
     Eigenvalues ---    0.33531   0.33864   0.33909   0.33948   0.34033
     Eigenvalues ---    0.34056   0.34132   0.34154   0.34210   0.34247
     Eigenvalues ---    0.34263   0.34269   0.34271   0.34281   0.34290
     Eigenvalues ---    0.34343   0.34477   0.34587   0.34729   0.35052
     Eigenvalues ---    0.35167   0.35190   0.35196   0.35245   0.35268
     Eigenvalues ---    0.35274   0.35293   0.35351   0.35534   0.35614
     Eigenvalues ---    0.35984   0.36409   0.36903   0.38100   0.38623
     Eigenvalues ---    0.40661   0.41900   0.42461   0.42591   0.42877
     Eigenvalues ---    0.43877   0.44954   0.45594   0.45855   0.46311
     Eigenvalues ---    0.46473   0.46491   0.46562   0.46741   0.47464
     Eigenvalues ---    0.47727   0.48040   0.48774   0.50516   0.51119
     Eigenvalues ---    0.51562   0.52001   0.52150   0.52889   0.54311
     Eigenvalues ---    0.58648   0.62076   0.67262   0.70821   0.79903
     Eigenvalues ---    0.92542   0.95301   0.99206   1.407891000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-1.50040196D-06.
 DIIS coeffs:      1.86117     -0.40199     -0.58744      0.10185      0.02640
 Iteration  1 RMS(Cart)=  0.02042042 RMS(Int)=  0.00042950
 Iteration  2 RMS(Cart)=  0.00046390 RMS(Int)=  0.00000075
 Iteration  3 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000070
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64433   0.00007   0.00040   0.00010   0.00050   2.64483
    R2        2.67010   0.00009   0.00038   0.00020   0.00058   2.67068
    R3        3.03252  -0.00003  -0.00022  -0.00003  -0.00025   3.03228
    R4        3.30886   0.00006  -0.00035  -0.00005  -0.00040   3.30846
    R5        2.59507  -0.00004   0.00003   0.00001   0.00004   2.59511
    R6        2.59291   0.00005  -0.00009   0.00003  -0.00006   2.59286
    R7        2.59812   0.00001   0.00001  -0.00001   0.00000   2.59813
    R8        2.72469   0.00001   0.00015  -0.00002   0.00013   2.72482
    R9        2.60345   0.00005  -0.00006  -0.00008  -0.00014   2.60331
   R10        2.58842   0.00003  -0.00002   0.00007   0.00004   2.58846
   R11        1.84166  -0.00005   0.00003  -0.00002   0.00001   1.84167
   R12        2.33156   0.00001   0.00009   0.00000   0.00010   2.33166
   R13        2.66890  -0.00002   0.00028  -0.00001   0.00028   2.66917
   R14        1.88494   0.00002  -0.00021  -0.00006  -0.00027   1.88467
   R15        2.56142   0.00013  -0.00028   0.00012  -0.00016   2.56126
   R16        2.53129  -0.00002   0.00034   0.00005   0.00039   2.53169
   R17        2.88842  -0.00006  -0.00011  -0.00003  -0.00014   2.88828
   R18        2.90342  -0.00007   0.00037   0.00012   0.00049   2.90391
   R19        2.90260  -0.00004   0.00031  -0.00009   0.00022   2.90282
   R20        2.81868  -0.00012   0.00017  -0.00011   0.00006   2.81874
   R21        2.12688   0.00000   0.00007   0.00002   0.00010   2.12698
   R22        2.12121  -0.00004   0.00021  -0.00003   0.00018   2.12138
   R23        2.86288   0.00004  -0.00010   0.00011   0.00001   2.86289
   R24        2.12384  -0.00003   0.00011  -0.00002   0.00009   2.12393
   R25        2.12050  -0.00005   0.00006  -0.00003   0.00003   2.12052
   R26        2.86063  -0.00003   0.00013  -0.00011   0.00002   2.86065
   R27        2.11974  -0.00003   0.00015  -0.00002   0.00013   2.11986
   R28        2.12030  -0.00008   0.00012  -0.00007   0.00005   2.12035
   R29        2.56438   0.00007   0.00003  -0.00015  -0.00012   2.56426
   R30        2.83273  -0.00008   0.00034  -0.00037  -0.00003   2.83270
   R31        2.77918   0.00007  -0.00009  -0.00001  -0.00010   2.77909
   R32        2.81614  -0.00005   0.00000   0.00002   0.00002   2.81616
   R33        2.12222  -0.00009   0.00026  -0.00005   0.00021   2.12243
   R34        2.12407   0.00009  -0.00003   0.00014   0.00011   2.12418
   R35        2.88481   0.00015  -0.00042   0.00033  -0.00009   2.88472
   R36        2.84091  -0.00004   0.00007  -0.00030  -0.00024   2.84068
   R37        2.14336   0.00004   0.00003   0.00007   0.00010   2.14347
   R38        2.84852  -0.00002   0.00004  -0.00005  -0.00001   2.84851
   R39        2.12237  -0.00002   0.00002  -0.00001   0.00001   2.12238
   R40        2.11957  -0.00001   0.00005   0.00001   0.00005   2.11963
   R41        2.84824   0.00000   0.00013  -0.00005   0.00008   2.84832
   R42        2.12148  -0.00010   0.00028  -0.00009   0.00020   2.12168
   R43        2.12015  -0.00004   0.00018  -0.00002   0.00017   2.12032
   R44        2.63916   0.00000  -0.00004  -0.00003  -0.00007   2.63909
   R45        2.64446   0.00003  -0.00002  -0.00010  -0.00012   2.64433
   R46        2.64278  -0.00003   0.00014   0.00003   0.00017   2.64295
   R47        2.64743   0.00002  -0.00014   0.00002  -0.00012   2.64731
   R48        2.11069  -0.00001   0.00003   0.00000   0.00003   2.11073
   R49        2.11043  -0.00001   0.00004   0.00000   0.00004   2.11047
   R50        2.11070  -0.00001   0.00003   0.00000   0.00003   2.11074
   R51        2.11045   0.00000   0.00001   0.00002   0.00002   2.11048
   R52        2.11050  -0.00002   0.00006  -0.00001   0.00005   2.11055
   R53        2.11092   0.00000  -0.00002   0.00001  -0.00001   2.11091
   R54        2.66253  -0.00017   0.00031  -0.00009   0.00022   2.66275
   R55        2.08691  -0.00008   0.00002  -0.00003  -0.00001   2.08690
   R56        2.63376  -0.00002  -0.00009  -0.00003  -0.00012   2.63364
   R57        2.08088   0.00001   0.00001   0.00000   0.00001   2.08088
   R58        2.63582  -0.00006   0.00003  -0.00007  -0.00003   2.63579
   R59        2.08132   0.00000  -0.00011  -0.00002  -0.00013   2.08119
   R60        2.63252  -0.00002   0.00006   0.00001   0.00006   2.63259
   R61        2.07970  -0.00001   0.00001   0.00000   0.00001   2.07971
   R62        2.66504   0.00009  -0.00019   0.00001  -0.00018   2.66486
   R63        2.63002  -0.00010   0.00018  -0.00007   0.00011   2.63013
   R64        2.08036  -0.00001   0.00001  -0.00001   0.00000   2.08035
   R65        2.07929  -0.00002   0.00007  -0.00001   0.00005   2.07934
   R66        2.63434  -0.00002   0.00002  -0.00002  -0.00001   2.63434
   R67        2.08129   0.00006  -0.00007   0.00007   0.00000   2.08129
   R68        2.63696   0.00001  -0.00005  -0.00001  -0.00006   2.63690
   R69        2.07893  -0.00002   0.00004  -0.00001   0.00003   2.07895
   R70        2.07826  -0.00001   0.00001  -0.00001   0.00001   2.07826
   R71        2.65285  -0.00010   0.00036  -0.00002   0.00034   2.65319
   R72        2.64518   0.00007  -0.00037   0.00006  -0.00032   2.64486
   R73        2.08453  -0.00003   0.00006   0.00000   0.00007   2.08459
   R74        2.63304  -0.00002   0.00034   0.00011   0.00045   2.63349
   R75        2.08279  -0.00003   0.00000  -0.00002  -0.00002   2.08277
   R76        2.66977   0.00004  -0.00038   0.00002  -0.00036   2.66940
   R77        2.87681   0.00001   0.00009   0.00008   0.00017   2.87698
   R78        2.09298  -0.00002   0.00007   0.00002   0.00009   2.09307
    A1        2.02342  -0.00004   0.00025  -0.00010   0.00015   2.02357
    A2        1.93112   0.00001  -0.00011   0.00014   0.00003   1.93115
    A3        1.87442   0.00017  -0.00055   0.00038  -0.00017   1.87425
    A4        1.97728  -0.00001  -0.00027  -0.00028  -0.00056   1.97672
    A5        1.84239  -0.00002   0.00024  -0.00001   0.00023   1.84261
    A6        1.79483  -0.00012   0.00046  -0.00008   0.00039   1.79521
    A7        2.07193   0.00002   0.00067   0.00035   0.00101   2.07294
    A8        1.89713  -0.00001   0.00015  -0.00023  -0.00008   1.89705
    A9        2.19605  -0.00006  -0.00117  -0.00056  -0.00173   2.19432
   A10        2.10844   0.00002   0.00117   0.00047   0.00164   2.11008
   A11        1.97059   0.00004   0.00012   0.00022   0.00034   1.97093
   A12        2.06457   0.00003   0.00002   0.00009   0.00011   2.06468
   A13        1.95082   0.00004   0.00044   0.00017   0.00061   1.95143
   A14        1.86031   0.00007  -0.00043   0.00017  -0.00026   1.86005
   A15        1.83640  -0.00007  -0.00012  -0.00027  -0.00039   1.83601
   A16        1.95065  -0.00018   0.00022  -0.00009   0.00013   1.95078
   A17        1.92606   0.00004  -0.00002  -0.00007  -0.00009   1.92597
   A18        1.93555   0.00010  -0.00012   0.00010  -0.00002   1.93553
   A19        1.96762  -0.00004   0.00059   0.00006   0.00065   1.96827
   A20        1.91438   0.00004  -0.00005   0.00001  -0.00003   1.91435
   A21        1.90056   0.00000  -0.00008   0.00006  -0.00002   1.90054
   A22        1.87993   0.00001  -0.00006  -0.00015  -0.00021   1.87971
   A23        1.92524  -0.00001  -0.00010  -0.00002  -0.00012   1.92513
   A24        1.87378   0.00001  -0.00035   0.00003  -0.00032   1.87346
   A25        1.99568  -0.00007   0.00008  -0.00013  -0.00004   1.99563
   A26        1.87771   0.00004  -0.00008   0.00012   0.00004   1.87774
   A27        1.89079   0.00002  -0.00017   0.00009  -0.00009   1.89071
   A28        1.90962   0.00005  -0.00001   0.00003   0.00002   1.90964
   A29        1.91401  -0.00003   0.00019  -0.00010   0.00009   1.91410
   A30        1.87185  -0.00001  -0.00001   0.00000  -0.00001   1.87183
   A31        1.98432   0.00000   0.00019  -0.00007   0.00013   1.98445
   A32        1.88418  -0.00001   0.00001   0.00000   0.00001   1.88418
   A33        1.89119   0.00000   0.00001  -0.00004  -0.00003   1.89116
   A34        1.91439   0.00002  -0.00019   0.00011  -0.00008   1.91431
   A35        1.90068  -0.00001   0.00000  -0.00009  -0.00009   1.90059
   A36        1.88668   0.00001  -0.00002   0.00010   0.00007   1.88675
   A37        2.03828  -0.00010  -0.00001  -0.00012  -0.00013   2.03815
   A38        2.11294   0.00002   0.00028  -0.00004   0.00024   2.11319
   A39        2.12908   0.00008  -0.00022   0.00009  -0.00013   2.12895
   A40        2.20576   0.00006   0.00007   0.00001   0.00008   2.20585
   A41        2.05937  -0.00005   0.00002  -0.00002   0.00001   2.05938
   A42        2.01792  -0.00001  -0.00010   0.00000  -0.00010   2.01782
   A43        1.94498   0.00005   0.00078   0.00024   0.00102   1.94600
   A44        1.91643  -0.00005   0.00004  -0.00009  -0.00005   1.91638
   A45        1.91980   0.00001   0.00007  -0.00006   0.00002   1.91982
   A46        1.91738  -0.00002  -0.00022  -0.00002  -0.00023   1.91715
   A47        1.89208  -0.00001  -0.00035  -0.00012  -0.00047   1.89161
   A48        1.87159   0.00002  -0.00037   0.00004  -0.00033   1.87125
   A49        1.97001  -0.00015   0.00056  -0.00050   0.00005   1.97006
   A50        1.92574   0.00009  -0.00052   0.00033  -0.00020   1.92554
   A51        1.87375   0.00003  -0.00027   0.00007  -0.00021   1.87354
   A52        1.94340   0.00008   0.00011   0.00002   0.00013   1.94353
   A53        1.86703   0.00003   0.00029   0.00011   0.00040   1.86743
   A54        1.87932  -0.00009  -0.00018   0.00000  -0.00018   1.87915
   A55        1.93786  -0.00002   0.00001  -0.00004  -0.00003   1.93783
   A56        1.90667   0.00000  -0.00001  -0.00002  -0.00003   1.90664
   A57        1.92006   0.00003  -0.00019   0.00011  -0.00008   1.91998
   A58        1.91727   0.00001  -0.00004   0.00003  -0.00001   1.91726
   A59        1.91236  -0.00001  -0.00004  -0.00004  -0.00007   1.91228
   A60        1.86834  -0.00001   0.00028  -0.00004   0.00023   1.86857
   A61        1.94577   0.00013  -0.00047   0.00012  -0.00034   1.94543
   A62        2.11296  -0.00006   0.00039   0.00007   0.00045   2.11341
   A63        2.22352  -0.00007   0.00009  -0.00019  -0.00010   2.22343
   A64        1.95142  -0.00007   0.00020  -0.00015   0.00005   1.95147
   A65        1.89295   0.00008  -0.00012   0.00037   0.00025   1.89320
   A66        1.91977  -0.00005   0.00061  -0.00025   0.00035   1.92012
   A67        1.90969  -0.00003   0.00013  -0.00008   0.00005   1.90974
   A68        1.91446   0.00008  -0.00049   0.00013  -0.00036   1.91409
   A69        1.87378  -0.00002  -0.00034  -0.00002  -0.00036   1.87342
   A70        2.10297   0.00020  -0.00065  -0.00002  -0.00066   2.10230
   A71        2.09385  -0.00014   0.00043   0.00007   0.00049   2.09434
   A72        2.08633  -0.00006   0.00021  -0.00005   0.00017   2.08650
   A73        2.10753   0.00000  -0.00065  -0.00002  -0.00067   2.10687
   A74        2.09499   0.00000   0.00067   0.00006   0.00073   2.09573
   A75        2.08048   0.00000  -0.00004  -0.00004  -0.00008   2.08040
   A76        1.93484   0.00001  -0.00009   0.00002  -0.00007   1.93477
   A77        1.92209   0.00001  -0.00006   0.00001  -0.00005   1.92204
   A78        1.93190   0.00002  -0.00005   0.00003  -0.00002   1.93188
   A79        1.89221  -0.00001   0.00005  -0.00001   0.00004   1.89225
   A80        1.89011  -0.00002   0.00010  -0.00003   0.00007   1.89018
   A81        1.89150  -0.00001   0.00006  -0.00002   0.00003   1.89153
   A82        1.93111   0.00004  -0.00018   0.00008  -0.00010   1.93101
   A83        1.92047   0.00002  -0.00009   0.00005  -0.00004   1.92043
   A84        1.93516   0.00002  -0.00005  -0.00001  -0.00006   1.93511
   A85        1.89431  -0.00002   0.00002   0.00002   0.00003   1.89435
   A86        1.88858  -0.00005   0.00034  -0.00013   0.00021   1.88879
   A87        1.89313  -0.00002  -0.00003  -0.00002  -0.00004   1.89309
   A88        2.10495   0.00002  -0.00019   0.00002  -0.00018   2.10477
   A89        2.07624   0.00007  -0.00016   0.00016   0.00000   2.07623
   A90        2.10163  -0.00009   0.00033  -0.00019   0.00014   2.10177
   A91        2.09515   0.00005  -0.00009   0.00007  -0.00002   2.09513
   A92        2.09436   0.00003  -0.00026   0.00007  -0.00019   2.09417
   A93        2.09367  -0.00008   0.00035  -0.00014   0.00022   2.09388
   A94        2.10118   0.00001   0.00008   0.00002   0.00010   2.10128
   A95        2.09351  -0.00002  -0.00002  -0.00003  -0.00005   2.09346
   A96        2.08849   0.00001  -0.00006   0.00001  -0.00005   2.08844
   A97        2.10054  -0.00001  -0.00005   0.00002  -0.00003   2.10051
   A98        2.08794   0.00001   0.00013   0.00002   0.00015   2.08809
   A99        2.09471   0.00000  -0.00008  -0.00004  -0.00012   2.09458
   A100       2.09706   0.00005  -0.00042  -0.00008  -0.00050   2.09656
   A101       2.10577  -0.00008   0.00038   0.00005   0.00043   2.10620
   A102       2.08031   0.00003   0.00004   0.00004   0.00007   2.08039
   A103       2.10997  -0.00004   0.00001  -0.00002  -0.00001   2.10996
   A104       2.08961  -0.00001   0.00019  -0.00009   0.00009   2.08970
   A105       2.08356   0.00005  -0.00020   0.00011  -0.00009   2.08347
   A106       2.08785   0.00000   0.00005  -0.00004   0.00000   2.08786
   A107       2.10523  -0.00001   0.00007  -0.00004   0.00003   2.10526
   A108       2.09010   0.00002  -0.00011   0.00009  -0.00003   2.09007
   A109       2.09644   0.00000  -0.00007   0.00002  -0.00006   2.09639
   A110       2.09340   0.00002  -0.00024  -0.00001  -0.00026   2.09314
   A111       2.09334  -0.00002   0.00031   0.00000   0.00031   2.09365
   A112       2.09692  -0.00002   0.00012  -0.00002   0.00010   2.09702
   A113       2.09214   0.00001  -0.00010   0.00001  -0.00009   2.09205
   A114       2.09413   0.00001  -0.00002   0.00001  -0.00001   2.09411
   A115       2.09081   0.00001  -0.00004   0.00000  -0.00004   2.09077
   A116       2.09589  -0.00001   0.00001   0.00000   0.00000   2.09589
   A117       2.09649  -0.00001   0.00003   0.00000   0.00003   2.09652
   A118       2.04794   0.00003  -0.00024  -0.00022  -0.00046   2.04748
   A119       2.09750   0.00001   0.00018   0.00029   0.00047   2.09796
   A120       2.13737  -0.00004   0.00005  -0.00006   0.00000   2.13736
   A121       2.07918   0.00002  -0.00010  -0.00001  -0.00011   2.07907
   A122       2.09808  -0.00002  -0.00024  -0.00012  -0.00036   2.09772
   A123       2.10591   0.00000   0.00033   0.00013   0.00047   2.10638
   A124       2.06644   0.00002   0.00004   0.00006   0.00011   2.06654
   A125       2.11145  -0.00002   0.00045   0.00002   0.00047   2.11192
   A126       2.10529   0.00000  -0.00049  -0.00009  -0.00058   2.10471
   A127       2.07677  -0.00001   0.00008  -0.00003   0.00004   2.07681
   A128       2.09653   0.00012  -0.00117  -0.00030  -0.00146   2.09507
   A129       2.10977  -0.00010   0.00111   0.00034   0.00145   2.11122
   A130       2.14204  -0.00001  -0.00010  -0.00005  -0.00015   2.14189
   A131       2.03228   0.00005  -0.00048   0.00004  -0.00045   2.03183
   A132       2.10887  -0.00004   0.00058   0.00002   0.00060   2.10946
   A133       1.82452   0.00002  -0.00017  -0.00007  -0.00024   1.82428
   A134       1.81928  -0.00001  -0.00005   0.00002  -0.00004   1.81924
   A135       1.99121  -0.00001  -0.00022  -0.00017  -0.00040   1.99082
   A136       1.82293  -0.00002   0.00018  -0.00006   0.00012   1.82305
   A137       2.00333  -0.00002   0.00042   0.00015   0.00057   2.00390
   A138       1.98256   0.00005  -0.00017   0.00013  -0.00004   1.98252
    D1        2.59142   0.00002   0.00149   0.00198   0.00347   2.59489
    D2       -0.69657   0.00000   0.00258   0.00318   0.00576  -0.69081
    D3        0.28510   0.00006   0.00148   0.00225   0.00373   0.28883
    D4       -3.00290   0.00005   0.00257   0.00346   0.00602  -2.99688
    D5       -1.69463   0.00016   0.00105   0.00244   0.00349  -1.69114
    D6        1.30056   0.00014   0.00214   0.00364   0.00578   1.30634
    D7        1.18036   0.00003  -0.00328  -0.00225  -0.00553   1.17483
    D8       -1.93231  -0.00001  -0.00312  -0.00244  -0.00557  -1.93788
    D9       -2.93405   0.00007  -0.00314  -0.00217  -0.00531  -2.93936
   D10        0.23647   0.00003  -0.00299  -0.00236  -0.00535   0.23112
   D11       -0.85758   0.00000  -0.00314  -0.00253  -0.00567  -0.86325
   D12        2.31294  -0.00003  -0.00299  -0.00272  -0.00571   2.30723
   D13       -0.73376   0.00000   0.00380   0.00151   0.00531  -0.72845
   D14        1.40224  -0.00015   0.00406   0.00161   0.00567   1.40791
   D15       -2.82451  -0.00003   0.00366   0.00168   0.00534  -2.81917
   D16       -2.88938  -0.00002  -0.00343  -0.00126  -0.00469  -2.89407
   D17        0.29526  -0.00008  -0.00360  -0.00134  -0.00494   0.29032
   D18       -0.72121  -0.00003  -0.00040  -0.00418  -0.00458  -0.72579
   D19        2.50030   0.00000  -0.00105  -0.00325  -0.00430   2.49601
   D20       -0.86140   0.00002  -0.00698  -0.00400  -0.01098  -0.87239
   D21        2.29052  -0.00005  -0.00659  -0.00467  -0.01126   2.27926
   D22        2.41664   0.00003  -0.00809  -0.00514  -0.01323   2.40341
   D23       -0.71462  -0.00004  -0.00769  -0.00581  -0.01350  -0.72812
   D24       -3.11123  -0.00006   0.00127  -0.00006   0.00120  -3.11003
   D25        0.00073  -0.00002   0.00111   0.00014   0.00125   0.00198
   D26       -0.00276   0.00001  -0.00095  -0.00007  -0.00101  -0.00377
   D27        3.13658   0.00003  -0.00060   0.00038  -0.00022   3.13636
   D28        0.75461   0.00004  -0.00166  -0.00051  -0.00217   0.75244
   D29       -1.34009   0.00002  -0.00193  -0.00037  -0.00230  -1.34239
   D30        2.89724  -0.00001  -0.00145  -0.00044  -0.00189   2.89535
   D31       -1.32883   0.00004  -0.00156  -0.00078  -0.00234  -1.33117
   D32        2.85965   0.00003  -0.00184  -0.00063  -0.00247   2.85718
   D33        0.81380   0.00000  -0.00135  -0.00071  -0.00206   0.81174
   D34        2.79182   0.00000  -0.00155  -0.00078  -0.00233   2.78948
   D35        0.69712  -0.00001  -0.00183  -0.00064  -0.00247   0.69465
   D36       -1.34874  -0.00004  -0.00134  -0.00072  -0.00206  -1.35080
   D37        2.94789   0.00006  -0.00303  -0.00117  -0.00419   2.94370
   D38        0.82310   0.00001  -0.00300  -0.00121  -0.00422   0.81889
   D39       -1.19520  -0.00001  -0.00286  -0.00132  -0.00417  -1.19937
   D40       -1.19918   0.00005  -0.00264  -0.00090  -0.00354  -1.20271
   D41        2.95922  -0.00001  -0.00261  -0.00095  -0.00356   2.95566
   D42        0.94092  -0.00003  -0.00246  -0.00105  -0.00352   0.93740
   D43        0.95801   0.00005  -0.00259  -0.00099  -0.00358   0.95443
   D44       -1.16678   0.00000  -0.00256  -0.00104  -0.00360  -1.17038
   D45        3.09810  -0.00002  -0.00242  -0.00114  -0.00356   3.09454
   D46        0.77909  -0.00003   0.00173   0.00027   0.00201   0.78109
   D47        2.90722  -0.00001   0.00162   0.00037   0.00199   2.90921
   D48       -1.33661  -0.00001   0.00160   0.00046   0.00206  -1.33455
   D49       -1.32801  -0.00006   0.00129   0.00027   0.00156  -1.32644
   D50        0.80012  -0.00004   0.00118   0.00036   0.00154   0.80167
   D51        2.83948  -0.00004   0.00116   0.00046   0.00162   2.84110
   D52        2.78395   0.00006   0.00111   0.00037   0.00148   2.78543
   D53       -1.37110   0.00008   0.00100   0.00046   0.00146  -1.36964
   D54        0.66826   0.00008   0.00098   0.00056   0.00154   0.66979
   D55        2.84445  -0.00001  -0.00122   0.00016  -0.00106   2.84339
   D56       -0.37786  -0.00004  -0.00054  -0.00078  -0.00132  -0.37918
   D57       -1.32430   0.00002  -0.00095   0.00011  -0.00084  -1.32514
   D58        1.73658  -0.00002  -0.00027  -0.00083  -0.00110   1.73547
   D59        0.71569   0.00003  -0.00146   0.00005  -0.00140   0.71429
   D60       -2.50662   0.00000  -0.00078  -0.00089  -0.00167  -2.50829
   D61       -2.94194  -0.00009  -0.00240  -0.00308  -0.00548  -2.94743
   D62        1.21270  -0.00006  -0.00267  -0.00316  -0.00583   1.20687
   D63       -0.84301  -0.00006  -0.00229  -0.00312  -0.00540  -0.84841
   D64       -0.83476  -0.00005  -0.00246  -0.00299  -0.00545  -0.84021
   D65       -2.96331  -0.00002  -0.00273  -0.00307  -0.00580  -2.96910
   D66        1.26417  -0.00001  -0.00235  -0.00302  -0.00537   1.25880
   D67        1.21382  -0.00004  -0.00237  -0.00303  -0.00540   1.20841
   D68       -0.91473  -0.00002  -0.00265  -0.00311  -0.00575  -0.92048
   D69       -2.97044  -0.00001  -0.00226  -0.00306  -0.00532  -2.97576
   D70        3.12632   0.00001   0.00076   0.00078   0.00154   3.12786
   D71       -1.03972   0.00001   0.00072   0.00077   0.00149  -1.03823
   D72        1.00638   0.00002   0.00093   0.00077   0.00171   1.00809
   D73        1.01502   0.00001   0.00077   0.00074   0.00151   1.01653
   D74        3.13217   0.00001   0.00072   0.00074   0.00146   3.13363
   D75       -1.10491   0.00002   0.00094   0.00074   0.00168  -1.10323
   D76       -1.04648   0.00000   0.00090   0.00062   0.00152  -1.04496
   D77        1.07067   0.00000   0.00086   0.00061   0.00147   1.07214
   D78        3.11677   0.00001   0.00107   0.00062   0.00169   3.11846
   D79       -0.13480  -0.00007   0.00177   0.00030   0.00207  -0.13273
   D80        2.98870  -0.00004   0.00145   0.00003   0.00148   2.99018
   D81        3.09092  -0.00003   0.00108   0.00129   0.00236   3.09328
   D82       -0.06877   0.00000   0.00076   0.00101   0.00177  -0.06700
   D83        0.98238  -0.00003  -0.00064   0.00051  -0.00013   0.98225
   D84       -1.20437  -0.00009  -0.00080   0.00061  -0.00018  -1.20456
   D85        3.03548  -0.00006  -0.00014   0.00040   0.00025   3.03573
   D86       -2.14149  -0.00006  -0.00033   0.00078   0.00045  -2.14104
   D87        1.95494  -0.00012  -0.00049   0.00088   0.00039   1.95534
   D88       -0.08839  -0.00009   0.00017   0.00066   0.00083  -0.08756
   D89        0.13525   0.00005   0.00130   0.00007   0.00136   0.13661
   D90       -2.95592  -0.00003   0.00111  -0.00004   0.00107  -2.95485
   D91       -3.02250   0.00009   0.00102  -0.00018   0.00084  -3.02167
   D92        0.16951   0.00000   0.00083  -0.00028   0.00055   0.17006
   D93       -1.96401   0.00005  -0.00791   0.00027  -0.00764  -1.97165
   D94        1.19787   0.00004  -0.00674   0.00036  -0.00638   1.19150
   D95        0.16398   0.00000  -0.00748   0.00030  -0.00718   0.15679
   D96       -2.95732  -0.00001  -0.00632   0.00040  -0.00592  -2.96324
   D97        2.20399   0.00001  -0.00825   0.00027  -0.00798   2.19601
   D98       -0.91730   0.00000  -0.00708   0.00036  -0.00672  -0.92403
   D99        1.30104  -0.00002   0.00524   0.00044   0.00568   1.30672
   D100      -2.87495  -0.00004   0.00545   0.00050   0.00595  -2.86900
   D101      -0.83045  -0.00004   0.00531   0.00055   0.00586  -0.82459
   D102      -2.80499   0.00005   0.00506   0.00050   0.00556  -2.79943
   D103      -0.69779   0.00003   0.00526   0.00056   0.00583  -0.69196
   D104       1.34670   0.00003   0.00512   0.00061   0.00574   1.35244
   D105      -0.75600   0.00001   0.00508   0.00058   0.00566  -0.75035
   D106       1.35120  -0.00001   0.00528   0.00064   0.00592   1.35712
   D107      -2.88749  -0.00001   0.00514   0.00069   0.00583  -2.88166
   D108       1.32742  -0.00005   0.00178   0.00201   0.00378   1.33120
   D109      -1.80481  -0.00003   0.00269   0.00199   0.00468  -1.80013
   D110      -0.87437   0.00001   0.00136   0.00240   0.00377  -0.87060
   D111       2.27658   0.00004   0.00228   0.00239   0.00467   2.28125
   D112      -2.91589  -0.00002   0.00106   0.00226   0.00333  -2.91257
   D113       0.23506   0.00001   0.00198   0.00225   0.00423   0.23929
   D114      -1.05003  -0.00001  -0.00107  -0.00033  -0.00141  -1.05144
   D115       3.13911  -0.00001  -0.00104  -0.00034  -0.00138   3.13772
   D116       1.04783  -0.00001  -0.00104  -0.00034  -0.00138   1.04645
   D117       3.12224   0.00000  -0.00104  -0.00030  -0.00134   3.12090
   D118       1.02819   0.00000  -0.00101  -0.00031  -0.00132   1.02687
   D119      -1.06309   0.00000  -0.00101  -0.00031  -0.00132  -1.06440
   D120       1.07441   0.00002  -0.00133  -0.00025  -0.00158   1.07283
   D121      -1.01964   0.00001  -0.00130  -0.00025  -0.00155  -1.02119
   D122      -3.11092   0.00001  -0.00130  -0.00025  -0.00155  -3.11247
   D123      -1.02101   0.00005   0.00202   0.00170   0.00372  -1.01729
   D124      -3.11424   0.00004   0.00217   0.00159   0.00377  -3.11047
   D125       1.07460   0.00004   0.00230   0.00159   0.00388   1.07849
   D126      -3.11844   0.00001   0.00196   0.00138   0.00334  -3.11510
   D127       1.07152  -0.00001   0.00211   0.00127   0.00338   1.07490
   D128      -1.02283  -0.00001   0.00223   0.00127   0.00350  -1.01933
   D129       1.11353  -0.00001   0.00258   0.00137   0.00396   1.11748
   D130      -0.97970  -0.00002   0.00274   0.00127   0.00400  -0.97570
   D131      -3.07405  -0.00002   0.00286   0.00126   0.00412  -3.06993
   D132      -3.07407   0.00005   0.00118  -0.00042   0.00075  -3.07332
   D133       0.03861   0.00000   0.00006  -0.00088  -0.00082   0.03778
   D134       0.05820   0.00002   0.00027  -0.00041  -0.00014   0.05806
   D135      -3.11231  -0.00003  -0.00085  -0.00087  -0.00172  -3.11403
   D136       3.11783  -0.00002  -0.00183   0.00030  -0.00153   3.11630
   D137      -0.02115  -0.00002  -0.00197   0.00027  -0.00169  -0.02284
   D138      -0.01449   0.00000  -0.00092   0.00028  -0.00063  -0.01513
   D139       3.12972   0.00001  -0.00105   0.00026  -0.00080   3.12893
   D140      -3.11980  -0.00002   0.00174   0.00028   0.00202  -3.11777
   D141       0.02398  -0.00001   0.00203   0.00037   0.00240   0.02638
   D142       0.00167  -0.00001   0.00059   0.00019   0.00078   0.00245
   D143      -3.13774   0.00001   0.00088   0.00027   0.00116  -3.13658
   D144       3.12269   0.00001  -0.00145  -0.00020  -0.00166   3.12103
   D145      -0.01904   0.00001  -0.00114  -0.00025  -0.00139  -0.02043
   D146       0.00108   0.00000  -0.00030  -0.00011  -0.00041   0.00067
   D147      -3.14065  -0.00001   0.00002  -0.00016  -0.00014  -3.14080
   D148       3.08754  -0.00009   0.00102  -0.00039   0.00064   3.08818
   D149      -0.06423  -0.00003   0.00063   0.00027   0.00091  -0.06332
   D150      -0.02471  -0.00004   0.00216   0.00007   0.00224  -0.02248
   D151       3.10670   0.00002   0.00178   0.00073   0.00251   3.10921
   D152      -0.02291  -0.00002   0.00066  -0.00003   0.00063  -0.02228
   D153       3.12912   0.00000   0.00121   0.00009   0.00130   3.13042
   D154       3.11606  -0.00003   0.00079  -0.00001   0.00079   3.11685
   D155      -0.01509  -0.00001   0.00134   0.00012   0.00146  -0.01363
   D156      -0.00277   0.00001  -0.00038  -0.00014  -0.00052  -0.00328
   D157       3.13791   0.00001  -0.00044  -0.00012  -0.00056   3.13734
   D158       3.13665   0.00000  -0.00067  -0.00022  -0.00089   3.13575
   D159      -0.00587   0.00000  -0.00073  -0.00021  -0.00094  -0.00680
   D160      -0.00273   0.00000  -0.00021  -0.00002  -0.00023  -0.00296
   D161       3.13953   0.00000  -0.00009  -0.00003  -0.00012   3.13941
   D162       3.13900   0.00001  -0.00052   0.00003  -0.00050   3.13850
   D163      -0.00192   0.00000  -0.00040   0.00002  -0.00039  -0.00231
   D164      -3.12518   0.00007  -0.00128   0.00064  -0.00064  -3.12581
   D165       0.01949   0.00007  -0.00181   0.00055  -0.00127   0.01823
   D166       0.02665   0.00001  -0.00088  -0.00002  -0.00091   0.02575
   D167      -3.11186   0.00000  -0.00142  -0.00012  -0.00153  -3.11340
   D168       0.01652   0.00002   0.00025  -0.00010   0.00015   0.01667
   D169      -3.12812   0.00002   0.00078  -0.00001   0.00077  -3.12734
   D170      -3.13547   0.00000  -0.00029  -0.00023  -0.00052  -3.13599
   D171       0.00307   0.00000   0.00024  -0.00013   0.00010   0.00318
   D172       0.00110   0.00000  -0.00013   0.00000  -0.00013   0.00098
   D173      -3.14083   0.00000  -0.00024   0.00003  -0.00021  -3.14104
   D174      -3.13957   0.00000  -0.00007  -0.00001  -0.00008  -3.13965
   D175       0.00169   0.00000  -0.00018   0.00002  -0.00017   0.00152
   D176       0.00163   0.00000   0.00042   0.00008   0.00050   0.00213
   D177      -3.13962  -0.00001   0.00054   0.00005   0.00058  -3.13904
   D178      -3.14063   0.00000   0.00030   0.00009   0.00039  -3.14024
   D179       0.00130   0.00000   0.00042   0.00006   0.00047   0.00177
   D180       3.10985   0.00005  -0.00060   0.00038  -0.00022   3.10963
   D181      -0.03654   0.00001  -0.00032  -0.00023  -0.00055  -0.03709
   D182      -0.00129   0.00001  -0.00044   0.00018  -0.00026  -0.00154
   D183       3.13550  -0.00002  -0.00015  -0.00043  -0.00059   3.13491
   D184       0.00375   0.00001  -0.00042  -0.00056  -0.00098   0.00277
   D185       3.14156  -0.00002  -0.00084  -0.00100  -0.00184   3.13972
   D186      -3.13302   0.00004  -0.00070   0.00005  -0.00065  -3.13366
   D187       0.00479   0.00001  -0.00112  -0.00038  -0.00151   0.00328
   D188      -0.00562  -0.00001   0.00057   0.00063   0.00120  -0.00442
   D189       3.11984  -0.00001   0.00173   0.00167   0.00340   3.12324
   D190       3.13974   0.00002   0.00099   0.00107   0.00206  -3.14138
   D191      -0.01798   0.00002   0.00215   0.00211   0.00426  -0.01372
   D192       0.00531   0.00000   0.00011  -0.00033  -0.00022   0.00509
   D193      -3.13393  -0.00001  -0.00025  -0.00079  -0.00104  -3.13497
   D194      -3.12003   0.00000  -0.00104  -0.00137  -0.00241  -3.12244
   D195       0.02392  -0.00002  -0.00140  -0.00183  -0.00323   0.02069
   D196       0.90726   0.00003   0.04693   0.02774   0.07467   0.98193
   D197       3.01237   0.00002   0.04686   0.02762   0.07448   3.08685
   D198      -1.17472   0.00001   0.04730   0.02775   0.07505  -1.09967
   D199      -2.25077   0.00003   0.04811   0.02879   0.07690  -2.17387
   D200      -0.14566   0.00002   0.04803   0.02868   0.07671  -0.06895
   D201       1.95043   0.00001   0.04847   0.02881   0.07728   2.02771
         Item               Value     Threshold  Converged?
 Maximum Force            0.000195     0.000450     YES
 RMS     Force            0.000047     0.000300     YES
 Maximum Displacement     0.206085     0.001800     NO 
 RMS     Displacement     0.020456     0.001200     NO 
 Predicted change in Energy=-5.961096D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.577701   -2.761068   -1.337326
      2          9           0       -6.728179    1.547436   -1.215140
      3          9           0       -7.223689    0.303522    0.493859
      4          9           0       -5.849249    1.968799    0.722537
      5          8           0        4.246391    1.424305    0.448763
      6          8           0        2.347284   -1.639194   -1.687485
      7          8           0        4.949621    0.034924    1.945202
      8          8           0       -2.060075   -3.688907   -2.267527
      9          8           0       -0.503314   -1.951956   -1.771303
     10          7           0       -1.307767   -3.467019    0.078141
     11          7           0       -3.956275   -2.150754   -0.312812
     12          6           0        3.241025    1.808239   -0.510900
     13          6           0        2.989927    0.707668   -1.541306
     14          6           0        1.972559    2.138068    0.291349
     15          6           0        3.797948    3.064959   -1.196548
     16          6           0        2.916160   -0.650525   -0.929106
     17          6           0        3.469155   -0.925173    0.279227
     18          6           0        0.884860    2.820232   -0.512838
     19          6           0        3.404566   -2.232214    1.010301
     20          6           0        5.257125    2.951174   -1.583099
     21          6           0        4.230271    0.140556    0.948311
     22          6           0        3.943779   -3.399588    0.187636
     23          6           0        2.002498   -2.497257    1.483198
     24          6           0       -0.195480    3.348239    0.367454
     25          6           0        5.735148    4.206787   -2.266531
     26          6           0        5.448899   -3.381496    0.109322
     27          6           0        1.021882   -2.925474    0.585781
     28          6           0        1.669496   -2.303353    2.828416
     29          6           0       -1.481677    2.800430    0.326860
     30          6           0        0.063323    4.421438    1.229879
     31          6           0       -0.311534   -3.095985    1.008149
     32          6           0        0.362757   -2.519726    3.261907
     33          6           0       -0.632402   -2.903587    2.367796
     34          6           0       -2.495091    3.318391    1.133194
     35          6           0       -0.948813    4.935427    2.037427
     36          6           0       -2.230524    4.385828    1.989878
     37          6           0       -2.884787   -1.653344   -0.977268
     38          6           0       -2.815787   -0.317200   -1.402938
     39          6           0       -3.890472    0.538920   -1.136493
     40          6           0       -4.991383    0.027633   -0.451913
     41          6           0       -4.983853   -1.329330   -0.059491
     42          6           0       -6.170596    0.932074   -0.121384
     43          1           0        3.824492    0.697772   -2.296461
     44          1           0        2.040651    0.937548   -2.094689
     45          1           0        2.274955    2.800142    1.147765
     46          1           0        1.575644    1.185212    0.731468
     47          1           0        3.179170    3.262942   -2.111051
     48          1           0        3.674019    3.933438   -0.497005
     49          1           0        0.452037    2.098361   -1.256488
     50          1           0        1.318339    3.678193   -1.095528
     51          1           0        4.065499   -2.139714    1.927464
     52          1           0        5.870443    2.761420   -0.661566
     53          1           0        5.406270    2.072654   -2.264329
     54          1           0        3.606344   -4.357685    0.665906
     55          1           0        3.511391   -3.372109   -0.847362
     56          1           0        5.149831    4.399963   -3.198015
     57          1           0        6.813144    4.108162   -2.541252
     58          1           0        5.622976    5.090203   -1.592307
     59          1           0        1.561775   -1.276114   -2.135745
     60          1           0        5.808271   -2.423818   -0.338991
     61          1           0        5.809220   -4.227522   -0.524533
     62          1           0        5.901565   -3.482956    1.125485
     63          1           0        1.301401   -3.100742   -0.468122
     64          1           0        2.439786   -1.977360    3.544605
     65          1           0       -1.697600    1.953443   -0.343136
     66          1           0        1.072639    4.858558    1.267103
     67          1           0        0.108785   -2.375853    4.323381
     68          1           0       -1.660830   -3.056304    2.728024
     69          1           0       -3.506220    2.883703    1.092133
     70          1           0       -0.736215    5.777044    2.713281
     71          1           0       -3.029798    4.793523    2.625834
     72          1           0       -1.933866   -4.156939    0.434036
     73          1           0       -1.922294    0.049849   -1.935683
     74          1           0       -3.868402    1.593843   -1.454918
     75          1           0       -5.844974   -1.769439    0.480473
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980154      0.0542498      0.0415870
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2847.9752112053 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440841528603     A.U. after   14 cycles
             Convg  =    0.4521D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000170704    0.000067908   -0.000128770
      2        9           0.000015282    0.000042340    0.000023301
      3        9           0.000020619    0.000037285    0.000054973
      4        9           0.000024335   -0.000025287   -0.000007677
      5        8           0.000091306   -0.000018647   -0.000154211
      6        8           0.000028154    0.000061894   -0.000107492
      7        8           0.000106654    0.000040052    0.000017406
      8        8          -0.000138778    0.000053921    0.000019605
      9        8           0.000068579    0.000067488    0.000019643
     10        7          -0.000217336   -0.000211080    0.000055370
     11        7           0.000153489   -0.000198335    0.000016097
     12        6          -0.000061377   -0.000152303    0.000176331
     13        6           0.000144994   -0.000018022   -0.000119758
     14        6          -0.000028029    0.000178196   -0.000004952
     15        6           0.000033741   -0.000057744   -0.000037299
     16        6          -0.000109078   -0.000333411    0.000041529
     17        6           0.000024070    0.000332092   -0.000057621
     18        6           0.000127612    0.000069015   -0.000059954
     19        6          -0.000033577   -0.000439622    0.000178227
     20        6           0.000076112   -0.000020615    0.000048589
     21        6          -0.000276789   -0.000103997    0.000070677
     22        6           0.000148804    0.000319483   -0.000142267
     23        6          -0.000019841    0.000076298   -0.000180245
     24        6           0.000176706    0.000120906   -0.000125025
     25        6           0.000019537    0.000025077    0.000015882
     26        6           0.000088994   -0.000035645    0.000002914
     27        6           0.000230767   -0.000156152    0.000134651
     28        6          -0.000046982    0.000043781   -0.000022709
     29        6          -0.000038998   -0.000051448    0.000088891
     30        6          -0.000033682   -0.000035743   -0.000004468
     31        6          -0.000137025    0.000302250   -0.000241583
     32        6           0.000138669   -0.000092859    0.000015897
     33        6          -0.000054533   -0.000127345    0.000133092
     34        6          -0.000103810    0.000101546   -0.000059545
     35        6          -0.000065040   -0.000020587    0.000023315
     36        6           0.000043987    0.000002255   -0.000011805
     37        6          -0.000286434   -0.000202144   -0.000037560
     38        6           0.000053365    0.000232266    0.000013966
     39        6           0.000198288   -0.000074354    0.000054171
     40        6          -0.000220437   -0.000154373   -0.000095426
     41        6           0.000060987    0.000236408    0.000033940
     42        6          -0.000027905    0.000041921   -0.000029024
     43        1           0.000024425    0.000024963    0.000030805
     44        1          -0.000029888    0.000039838    0.000092258
     45        1           0.000021974    0.000048366   -0.000070913
     46        1          -0.000029847   -0.000080697   -0.000039152
     47        1           0.000005668    0.000028200    0.000085976
     48        1           0.000028074    0.000085438   -0.000039789
     49        1          -0.000133216   -0.000013932    0.000084452
     50        1          -0.000087320   -0.000054560    0.000016750
     51        1           0.000004681    0.000084420    0.000011462
     52        1           0.000018541    0.000017454   -0.000034318
     53        1          -0.000068534    0.000000987    0.000013315
     54        1          -0.000142135   -0.000044494   -0.000092135
     55        1           0.000009112   -0.000096529    0.000108629
     56        1          -0.000025772   -0.000007779    0.000021981
     57        1           0.000015244   -0.000029075   -0.000004658
     58        1          -0.000006478    0.000014754   -0.000028204
     59        1          -0.000024198    0.000009486    0.000035941
     60        1          -0.000039154    0.000025034    0.000050006
     61        1          -0.000025054   -0.000024285    0.000017093
     62        1          -0.000036968   -0.000009144   -0.000018082
     63        1           0.000105853   -0.000022315    0.000060844
     64        1           0.000016571   -0.000063726    0.000051545
     65        1          -0.000002647    0.000005928   -0.000018033
     66        1           0.000013036    0.000003070    0.000003247
     67        1          -0.000026748    0.000043548    0.000012392
     68        1          -0.000004420    0.000074604   -0.000013695
     69        1           0.000078557   -0.000028265    0.000020189
     70        1           0.000015873    0.000009426   -0.000016330
     71        1          -0.000006231    0.000017800    0.000002658
     72        1           0.000074656    0.000067877   -0.000052947
     73        1           0.000033536   -0.000016034    0.000038196
     74        1          -0.000050175    0.000045048    0.000048210
     75        1          -0.000073119   -0.000078069    0.000011230
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000439622 RMS     0.000100693

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000347858 RMS     0.000078874
 Search for a local minimum.
 Step number  41 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   37   38   39   40   41
 DE= -9.31D-06 DEPred=-5.96D-06 R= 1.56D+00
 SS=  1.41D+00  RLast= 1.93D-01 DXNew= 1.1759D+00 5.7817D-01
 Trust test= 1.56D+00 RLast= 1.93D-01 DXMaxT set to 6.99D-01
     Eigenvalues ---    0.00004   0.00164   0.00248   0.00252   0.00320
     Eigenvalues ---    0.00350   0.00386   0.00466   0.00475   0.00494
     Eigenvalues ---    0.00551   0.00685   0.00903   0.01125   0.01233
     Eigenvalues ---    0.01429   0.01460   0.01570   0.01580   0.01675
     Eigenvalues ---    0.01741   0.01781   0.01867   0.01967   0.02032
     Eigenvalues ---    0.02144   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02158   0.02162   0.02164   0.02177
     Eigenvalues ---    0.02183   0.02215   0.02229   0.02267   0.02275
     Eigenvalues ---    0.02354   0.02408   0.02509   0.02762   0.03140
     Eigenvalues ---    0.03596   0.03690   0.03770   0.03800   0.04021
     Eigenvalues ---    0.04222   0.04555   0.04800   0.04877   0.04921
     Eigenvalues ---    0.04966   0.05096   0.05262   0.05516   0.05529
     Eigenvalues ---    0.05641   0.05656   0.05698   0.05707   0.05726
     Eigenvalues ---    0.05957   0.06557   0.07635   0.08140   0.08229
     Eigenvalues ---    0.08409   0.08551   0.08625   0.09231   0.09513
     Eigenvalues ---    0.09661   0.10087   0.10412   0.10597   0.10748
     Eigenvalues ---    0.12048   0.12066   0.12293   0.12309   0.12512
     Eigenvalues ---    0.12971   0.13715   0.15505   0.15836   0.15955
     Eigenvalues ---    0.15970   0.15992   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16006
     Eigenvalues ---    0.16011   0.16014   0.16050   0.16057   0.16116
     Eigenvalues ---    0.16342   0.16716   0.17636   0.18591   0.19184
     Eigenvalues ---    0.20816   0.21322   0.21509   0.21901   0.21995
     Eigenvalues ---    0.22072   0.22162   0.22243   0.22405   0.22503
     Eigenvalues ---    0.22765   0.23380   0.23517   0.23570   0.23742
     Eigenvalues ---    0.23785   0.24227   0.24628   0.24661   0.24721
     Eigenvalues ---    0.24954   0.25096   0.25464   0.25677   0.25900
     Eigenvalues ---    0.26713   0.27799   0.28182   0.28974   0.29181
     Eigenvalues ---    0.29553   0.29900   0.30140   0.30274   0.30428
     Eigenvalues ---    0.31384   0.31679   0.31991   0.32879   0.33196
     Eigenvalues ---    0.33543   0.33880   0.33916   0.33966   0.34046
     Eigenvalues ---    0.34059   0.34136   0.34162   0.34209   0.34247
     Eigenvalues ---    0.34263   0.34269   0.34273   0.34280   0.34288
     Eigenvalues ---    0.34343   0.34476   0.34595   0.34726   0.35018
     Eigenvalues ---    0.35173   0.35190   0.35206   0.35247   0.35268
     Eigenvalues ---    0.35274   0.35292   0.35328   0.35529   0.35616
     Eigenvalues ---    0.36057   0.36256   0.37089   0.38102   0.38574
     Eigenvalues ---    0.40638   0.41961   0.42433   0.42569   0.42870
     Eigenvalues ---    0.43881   0.45002   0.45709   0.45849   0.46310
     Eigenvalues ---    0.46474   0.46497   0.46571   0.46756   0.47476
     Eigenvalues ---    0.47748   0.48293   0.49341   0.50576   0.51264
     Eigenvalues ---    0.51580   0.52017   0.52448   0.52896   0.54666
     Eigenvalues ---    0.58529   0.63712   0.68242   0.71058   0.79365
     Eigenvalues ---    0.93375   0.96006   1.00514   1.713311000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is   3.86D-05 Eigenvector:
                         D201      D199      D200      D198      D196
   1                    0.40723   0.40525   0.40396   0.39583   0.39385
                         D197       D23       D22       D97       D93
   1                    0.39255  -0.04450  -0.04409  -0.03917  -0.03757
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-2.85060302D-06.
 DIIS coeffs:      0.70076      1.80699     -0.89662     -0.91088      0.29975
 Iteration  1 RMS(Cart)=  0.02567246 RMS(Int)=  0.00065919
 Iteration  2 RMS(Cart)=  0.00071504 RMS(Int)=  0.00000205
 Iteration  3 RMS(Cart)=  0.00000098 RMS(Int)=  0.00000196
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64483  -0.00008   0.00048   0.00019   0.00067   2.64551
    R2        2.67068  -0.00007   0.00044   0.00032   0.00076   2.67144
    R3        3.03228  -0.00006  -0.00026  -0.00009  -0.00035   3.03192
    R4        3.30846   0.00010  -0.00040  -0.00011  -0.00052   3.30794
    R5        2.59511  -0.00004   0.00003   0.00001   0.00004   2.59514
    R6        2.59286   0.00004  -0.00011   0.00005  -0.00006   2.59280
    R7        2.59813  -0.00001   0.00002  -0.00001   0.00000   2.59813
    R8        2.72482  -0.00001   0.00019  -0.00002   0.00016   2.72499
    R9        2.60331   0.00002  -0.00008  -0.00010  -0.00018   2.60313
   R10        2.58846   0.00007  -0.00001   0.00009   0.00008   2.58854
   R11        1.84167  -0.00004   0.00004  -0.00004   0.00001   1.84168
   R12        2.33166  -0.00002   0.00010   0.00002   0.00012   2.33178
   R13        2.66917  -0.00012   0.00040  -0.00003   0.00037   2.66954
   R14        1.88467   0.00006  -0.00024  -0.00011  -0.00035   1.88432
   R15        2.56126   0.00012  -0.00038   0.00018  -0.00020   2.56106
   R16        2.53169  -0.00015   0.00040   0.00008   0.00048   2.53217
   R17        2.88828  -0.00010  -0.00013  -0.00004  -0.00017   2.88811
   R18        2.90391  -0.00029   0.00038   0.00020   0.00059   2.90450
   R19        2.90282  -0.00012   0.00048  -0.00018   0.00030   2.90312
   R20        2.81874  -0.00022   0.00023  -0.00016   0.00008   2.81882
   R21        2.12698  -0.00002   0.00008   0.00003   0.00012   2.12709
   R22        2.12138  -0.00009   0.00027  -0.00005   0.00022   2.12160
   R23        2.86289  -0.00006  -0.00018   0.00017   0.00000   2.86289
   R24        2.12393  -0.00008   0.00013  -0.00002   0.00011   2.12404
   R25        2.12052  -0.00008   0.00007  -0.00005   0.00002   2.12055
   R26        2.86065  -0.00003   0.00022  -0.00018   0.00004   2.86069
   R27        2.11986  -0.00008   0.00018  -0.00002   0.00015   2.12002
   R28        2.12035  -0.00010   0.00016  -0.00011   0.00005   2.12040
   R29        2.56426   0.00004   0.00009  -0.00022  -0.00013   2.56413
   R30        2.83270  -0.00007   0.00053  -0.00055  -0.00002   2.83268
   R31        2.77909   0.00008  -0.00009   0.00000  -0.00010   2.77899
   R32        2.81616  -0.00011  -0.00003   0.00003   0.00000   2.81616
   R33        2.12243  -0.00015   0.00033  -0.00007   0.00025   2.12268
   R34        2.12418   0.00007  -0.00006   0.00022   0.00016   2.12434
   R35        2.88472   0.00015  -0.00059   0.00049  -0.00010   2.88462
   R36        2.84068   0.00005   0.00018  -0.00047  -0.00029   2.84039
   R37        2.14347   0.00002   0.00004   0.00010   0.00014   2.14360
   R38        2.84851  -0.00001   0.00007  -0.00008  -0.00001   2.84850
   R39        2.12238  -0.00003   0.00003  -0.00002   0.00002   2.12240
   R40        2.11963  -0.00003   0.00005   0.00001   0.00007   2.11969
   R41        2.84832  -0.00001   0.00019  -0.00008   0.00011   2.84843
   R42        2.12168  -0.00017   0.00036  -0.00013   0.00023   2.12190
   R43        2.12032  -0.00008   0.00023  -0.00002   0.00021   2.12052
   R44        2.63909   0.00006  -0.00003  -0.00005  -0.00008   2.63900
   R45        2.64433   0.00011   0.00002  -0.00015  -0.00014   2.64420
   R46        2.64295  -0.00007   0.00016   0.00005   0.00021   2.64315
   R47        2.64731   0.00003  -0.00017   0.00002  -0.00015   2.64716
   R48        2.11073  -0.00003   0.00003   0.00001   0.00004   2.11077
   R49        2.11047  -0.00003   0.00004   0.00000   0.00005   2.11052
   R50        2.11074  -0.00002   0.00003   0.00001   0.00004   2.11077
   R51        2.11048  -0.00001   0.00000   0.00003   0.00003   2.11051
   R52        2.11055  -0.00003   0.00007  -0.00002   0.00005   2.11060
   R53        2.11091  -0.00001  -0.00003   0.00002  -0.00001   2.11090
   R54        2.66275  -0.00029   0.00040  -0.00015   0.00025   2.66300
   R55        2.08690  -0.00008   0.00002  -0.00004  -0.00002   2.08687
   R56        2.63364   0.00002  -0.00008  -0.00006  -0.00014   2.63350
   R57        2.08088   0.00002   0.00002   0.00000   0.00002   2.08090
   R58        2.63579  -0.00008   0.00005  -0.00010  -0.00005   2.63574
   R59        2.08119   0.00001  -0.00013  -0.00003  -0.00016   2.08103
   R60        2.63259  -0.00001   0.00008   0.00000   0.00008   2.63267
   R61        2.07971  -0.00001   0.00001  -0.00001   0.00001   2.07972
   R62        2.66486   0.00010  -0.00022   0.00001  -0.00021   2.66464
   R63        2.63013  -0.00013   0.00025  -0.00011   0.00014   2.63028
   R64        2.08035   0.00000   0.00002  -0.00002   0.00000   2.08035
   R65        2.07934  -0.00004   0.00008  -0.00002   0.00007   2.07941
   R66        2.63434   0.00000   0.00003  -0.00004  -0.00001   2.63433
   R67        2.08129   0.00008  -0.00010   0.00011   0.00000   2.08130
   R68        2.63690   0.00003  -0.00006  -0.00002  -0.00007   2.63683
   R69        2.07895  -0.00002   0.00005  -0.00002   0.00003   2.07898
   R70        2.07826  -0.00001   0.00002  -0.00001   0.00001   2.07827
   R71        2.65319  -0.00020   0.00045  -0.00003   0.00041   2.65361
   R72        2.64486   0.00008  -0.00049   0.00008  -0.00040   2.64446
   R73        2.08459  -0.00005   0.00007   0.00000   0.00008   2.08467
   R74        2.63349  -0.00014   0.00038   0.00016   0.00054   2.63403
   R75        2.08277  -0.00003   0.00000  -0.00003  -0.00003   2.08274
   R76        2.66940   0.00003  -0.00048   0.00003  -0.00045   2.66895
   R77        2.87698  -0.00007   0.00009   0.00011   0.00021   2.87719
   R78        2.09307  -0.00005   0.00007   0.00003   0.00010   2.09317
    A1        2.02357  -0.00009   0.00032  -0.00013   0.00019   2.02377
    A2        1.93115   0.00006  -0.00018   0.00019   0.00000   1.93115
    A3        1.87425   0.00033  -0.00077   0.00058  -0.00019   1.87406
    A4        1.97672   0.00003  -0.00030  -0.00043  -0.00073   1.97599
    A5        1.84261   0.00000   0.00032  -0.00003   0.00029   1.84290
    A6        1.79521  -0.00035   0.00064  -0.00010   0.00054   1.79575
    A7        2.07294   0.00002   0.00074   0.00054   0.00126   2.07419
    A8        1.89705  -0.00004   0.00030  -0.00035  -0.00006   1.89700
    A9        2.19432  -0.00012  -0.00135  -0.00088  -0.00223   2.19209
   A10        2.11008   0.00001   0.00135   0.00075   0.00210   2.11218
   A11        1.97093   0.00010   0.00012   0.00034   0.00046   1.97139
   A12        2.06468   0.00000   0.00000   0.00013   0.00014   2.06482
   A13        1.95143   0.00008   0.00051   0.00027   0.00077   1.95220
   A14        1.86005   0.00011  -0.00061   0.00026  -0.00034   1.85970
   A15        1.83601  -0.00010   0.00000  -0.00045  -0.00044   1.83557
   A16        1.95078  -0.00030   0.00023  -0.00013   0.00010   1.95088
   A17        1.92597   0.00008   0.00001  -0.00010  -0.00009   1.92588
   A18        1.93553   0.00014  -0.00017   0.00015  -0.00003   1.93550
   A19        1.96827  -0.00010   0.00071   0.00009   0.00080   1.96907
   A20        1.91435   0.00007  -0.00004   0.00002  -0.00002   1.91432
   A21        1.90054   0.00000  -0.00012   0.00009  -0.00002   1.90052
   A22        1.87971   0.00003  -0.00003  -0.00023  -0.00026   1.87946
   A23        1.92513   0.00000  -0.00015  -0.00002  -0.00017   1.92496
   A24        1.87346   0.00001  -0.00043   0.00004  -0.00038   1.87308
   A25        1.99563  -0.00022   0.00008  -0.00016  -0.00008   1.99555
   A26        1.87774   0.00010  -0.00012   0.00018   0.00006   1.87780
   A27        1.89071   0.00005  -0.00022   0.00013  -0.00009   1.89062
   A28        1.90964   0.00011   0.00000   0.00002   0.00002   1.90966
   A29        1.91410   0.00000   0.00025  -0.00015   0.00010   1.91420
   A30        1.87183  -0.00003  -0.00001   0.00000  -0.00001   1.87183
   A31        1.98445   0.00001   0.00030  -0.00011   0.00019   1.98464
   A32        1.88418  -0.00002  -0.00002   0.00000  -0.00001   1.88417
   A33        1.89116  -0.00001   0.00004  -0.00009  -0.00005   1.89112
   A34        1.91431   0.00003  -0.00029   0.00019  -0.00010   1.91421
   A35        1.90059  -0.00001   0.00003  -0.00015  -0.00012   1.90047
   A36        1.88675   0.00001  -0.00007   0.00016   0.00009   1.88684
   A37        2.03815  -0.00009  -0.00001  -0.00016  -0.00017   2.03798
   A38        2.11319  -0.00004   0.00039  -0.00009   0.00030   2.11349
   A39        2.12895   0.00012  -0.00029   0.00015  -0.00015   2.12880
   A40        2.20585  -0.00015   0.00011  -0.00001   0.00009   2.20594
   A41        2.05938  -0.00003   0.00002  -0.00001   0.00000   2.05938
   A42        2.01782   0.00018  -0.00013   0.00002  -0.00011   2.01772
   A43        1.94600   0.00003   0.00091   0.00035   0.00126   1.94726
   A44        1.91638  -0.00006   0.00005  -0.00011  -0.00006   1.91631
   A45        1.91982   0.00000   0.00010  -0.00010   0.00000   1.91982
   A46        1.91715  -0.00002  -0.00027  -0.00001  -0.00028   1.91687
   A47        1.89161   0.00003  -0.00039  -0.00020  -0.00059   1.89102
   A48        1.87125   0.00003  -0.00046   0.00005  -0.00041   1.87084
   A49        1.97006  -0.00021   0.00081  -0.00078   0.00002   1.97009
   A50        1.92554  -0.00001  -0.00069   0.00047  -0.00022   1.92532
   A51        1.87354   0.00013  -0.00034   0.00012  -0.00022   1.87332
   A52        1.94353   0.00020   0.00013   0.00004   0.00017   1.94370
   A53        1.86743  -0.00002   0.00028   0.00017   0.00046   1.86788
   A54        1.87915  -0.00008  -0.00022   0.00001  -0.00021   1.87893
   A55        1.93783  -0.00003   0.00003  -0.00006  -0.00004   1.93779
   A56        1.90664   0.00001   0.00002  -0.00004  -0.00002   1.90662
   A57        1.91998   0.00005  -0.00026   0.00018  -0.00009   1.91989
   A58        1.91726   0.00001  -0.00007   0.00004  -0.00002   1.91724
   A59        1.91228  -0.00002  -0.00005  -0.00006  -0.00012   1.91217
   A60        1.86857  -0.00002   0.00034  -0.00005   0.00029   1.86886
   A61        1.94543   0.00018  -0.00061   0.00021  -0.00040   1.94503
   A62        2.11341  -0.00011   0.00047   0.00008   0.00055   2.11396
   A63        2.22343  -0.00006   0.00014  -0.00028  -0.00013   2.22329
   A64        1.95147  -0.00009   0.00027  -0.00024   0.00003   1.95150
   A65        1.89320   0.00009  -0.00022   0.00057   0.00035   1.89355
   A66        1.92012  -0.00008   0.00081  -0.00039   0.00042   1.92054
   A67        1.90974  -0.00003   0.00017  -0.00011   0.00007   1.90981
   A68        1.91409   0.00012  -0.00062   0.00020  -0.00042   1.91368
   A69        1.87342  -0.00001  -0.00044  -0.00003  -0.00046   1.87296
   A70        2.10230   0.00029  -0.00080  -0.00004  -0.00084   2.10146
   A71        2.09434  -0.00021   0.00053   0.00010   0.00063   2.09497
   A72        2.08650  -0.00008   0.00026  -0.00006   0.00020   2.08670
   A73        2.10687   0.00000  -0.00081  -0.00002  -0.00083   2.10604
   A74        2.09573  -0.00002   0.00082   0.00008   0.00091   2.09663
   A75        2.08040   0.00002  -0.00004  -0.00007  -0.00011   2.08029
   A76        1.93477   0.00002  -0.00011   0.00003  -0.00008   1.93469
   A77        1.92204   0.00002  -0.00007   0.00002  -0.00005   1.92199
   A78        1.93188   0.00002  -0.00007   0.00005  -0.00002   1.93187
   A79        1.89225  -0.00002   0.00007  -0.00002   0.00005   1.89230
   A80        1.89018  -0.00002   0.00013  -0.00005   0.00008   1.89026
   A81        1.89153  -0.00002   0.00007  -0.00004   0.00003   1.89157
   A82        1.93101   0.00006  -0.00024   0.00013  -0.00011   1.93090
   A83        1.92043   0.00002  -0.00012   0.00008  -0.00004   1.92040
   A84        1.93511   0.00002  -0.00005  -0.00002  -0.00007   1.93503
   A85        1.89435  -0.00003   0.00002   0.00003   0.00005   1.89439
   A86        1.88879  -0.00006   0.00044  -0.00020   0.00024   1.88902
   A87        1.89309  -0.00002  -0.00004  -0.00002  -0.00006   1.89303
   A88        2.10477   0.00002  -0.00023   0.00001  -0.00022   2.10456
   A89        2.07623   0.00009  -0.00023   0.00024   0.00001   2.07624
   A90        2.10177  -0.00011   0.00043  -0.00028   0.00015   2.10192
   A91        2.09513   0.00005  -0.00012   0.00010  -0.00002   2.09511
   A92        2.09417   0.00005  -0.00033   0.00010  -0.00024   2.09393
   A93        2.09388  -0.00010   0.00046  -0.00020   0.00026   2.09414
   A94        2.10128   0.00001   0.00009   0.00002   0.00012   2.10139
   A95        2.09346  -0.00002  -0.00002  -0.00004  -0.00007   2.09340
   A96        2.08844   0.00000  -0.00007   0.00002  -0.00005   2.08839
   A97        2.10051  -0.00001  -0.00006   0.00004  -0.00003   2.10049
   A98        2.08809   0.00000   0.00016   0.00003   0.00019   2.08828
   A99        2.09458   0.00001  -0.00010  -0.00006  -0.00016   2.09442
   A100       2.09656   0.00009  -0.00051  -0.00014  -0.00065   2.09590
   A101       2.10620  -0.00015   0.00048   0.00009   0.00056   2.10676
   A102       2.08039   0.00007   0.00003   0.00007   0.00010   2.08048
   A103       2.10996  -0.00006   0.00001  -0.00003  -0.00002   2.10994
   A104       2.08970  -0.00001   0.00025  -0.00014   0.00011   2.08981
   A105       2.08347   0.00007  -0.00026   0.00016  -0.00010   2.08337
   A106       2.08786   0.00001   0.00007  -0.00007   0.00000   2.08786
   A107       2.10526  -0.00002   0.00009  -0.00006   0.00003   2.10528
   A108       2.09007   0.00002  -0.00016   0.00013  -0.00003   2.09004
   A109       2.09639   0.00000  -0.00009   0.00003  -0.00006   2.09632
   A110       2.09314   0.00003  -0.00029  -0.00002  -0.00031   2.09283
   A111       2.09365  -0.00003   0.00038  -0.00001   0.00037   2.09403
   A112       2.09702  -0.00003   0.00015  -0.00003   0.00012   2.09714
   A113       2.09205   0.00002  -0.00012   0.00001  -0.00011   2.09195
   A114       2.09411   0.00001  -0.00003   0.00002  -0.00002   2.09410
   A115       2.09077   0.00001  -0.00005   0.00000  -0.00005   2.09072
   A116       2.09589   0.00000   0.00001  -0.00001   0.00000   2.09589
   A117       2.09652  -0.00001   0.00004   0.00000   0.00004   2.09657
   A118       2.04748   0.00007  -0.00026  -0.00031  -0.00057   2.04691
   A119       2.09796  -0.00003   0.00017   0.00040   0.00058   2.09854
   A120       2.13736  -0.00003   0.00008  -0.00008   0.00000   2.13736
   A121       2.07907   0.00002  -0.00012  -0.00002  -0.00013   2.07894
   A122       2.09772   0.00000  -0.00027  -0.00019  -0.00046   2.09726
   A123       2.10638  -0.00002   0.00039   0.00021   0.00059   2.10697
   A124       2.06654   0.00000   0.00004   0.00009   0.00013   2.06667
   A125       2.11192  -0.00005   0.00056   0.00003   0.00058   2.11250
   A126       2.10471   0.00005  -0.00060  -0.00012  -0.00072   2.10400
   A127       2.07681  -0.00001   0.00010  -0.00005   0.00005   2.07686
   A128       2.09507   0.00020  -0.00138  -0.00034  -0.00172   2.09334
   A129       2.11122  -0.00018   0.00130   0.00041   0.00170   2.11292
   A130       2.14189   0.00002  -0.00010  -0.00007  -0.00018   2.14171
   A131       2.03183   0.00008  -0.00061   0.00007  -0.00054   2.03129
   A132       2.10946  -0.00009   0.00072   0.00001   0.00072   2.11019
   A133       1.82428   0.00004  -0.00019  -0.00011  -0.00030   1.82398
   A134       1.81924   0.00000  -0.00007   0.00004  -0.00004   1.81920
   A135       1.99082  -0.00002  -0.00025  -0.00021  -0.00046   1.99036
   A136       1.82305  -0.00001   0.00023  -0.00009   0.00014   1.82319
   A137       2.00390  -0.00009   0.00050   0.00015   0.00065   2.00455
   A138       1.98252   0.00008  -0.00023   0.00020  -0.00003   1.98250
    D1        2.59489   0.00006   0.00142   0.00346   0.00487   2.59977
    D2       -0.69081  -0.00001   0.00259   0.00539   0.00798  -0.68283
    D3        0.28883   0.00010   0.00140   0.00386   0.00526   0.29409
    D4       -2.99688   0.00003   0.00257   0.00579   0.00836  -2.98852
    D5       -1.69114   0.00028   0.00079   0.00415   0.00493  -1.68621
    D6        1.30634   0.00021   0.00196   0.00608   0.00804   1.31437
    D7        1.17483   0.00004  -0.00342  -0.00320  -0.00662   1.16821
    D8       -1.93788  -0.00004  -0.00314  -0.00355  -0.00669  -1.94457
    D9       -2.93936   0.00011  -0.00327  -0.00306  -0.00634  -2.94570
   D10        0.23112   0.00004  -0.00299  -0.00341  -0.00640   0.22471
   D11       -0.86325   0.00000  -0.00319  -0.00360  -0.00680  -0.87005
   D12        2.30723  -0.00008  -0.00291  -0.00395  -0.00686   2.30036
   D13       -0.72845   0.00001   0.00436   0.00231   0.00667  -0.72178
   D14        1.40791  -0.00024   0.00455   0.00249   0.00703   1.41495
   D15       -2.81917  -0.00008   0.00407   0.00256   0.00663  -2.81254
   D16       -2.89407  -0.00001  -0.00400  -0.00186  -0.00587  -2.89993
   D17        0.29032  -0.00014  -0.00419  -0.00198  -0.00618   0.28414
   D18       -0.72579  -0.00002   0.00034  -0.00596  -0.00562  -0.73140
   D19        2.49601   0.00000  -0.00075  -0.00455  -0.00530   2.49070
   D20       -0.87239   0.00005  -0.00805  -0.00638  -0.01443  -0.88682
   D21        2.27926  -0.00007  -0.00743  -0.00742  -0.01485   2.26442
   D22        2.40341   0.00012  -0.00924  -0.00822  -0.01746   2.38595
   D23       -0.72812   0.00000  -0.00862  -0.00926  -0.01787  -0.74600
   D24       -3.11003  -0.00011   0.00160  -0.00008   0.00151  -3.10851
   D25        0.00198  -0.00004   0.00131   0.00028   0.00159   0.00357
   D26       -0.00377   0.00002  -0.00105  -0.00017  -0.00122  -0.00499
   D27        3.13636   0.00005  -0.00081   0.00058  -0.00024   3.13612
   D28        0.75244   0.00005  -0.00191  -0.00083  -0.00275   0.74970
   D29       -1.34239   0.00003  -0.00231  -0.00061  -0.00293  -1.34532
   D30        2.89535  -0.00002  -0.00171  -0.00073  -0.00244   2.89291
   D31       -1.33117   0.00006  -0.00164  -0.00126  -0.00291  -1.33408
   D32        2.85718   0.00004  -0.00204  -0.00105  -0.00309   2.85409
   D33        0.81174  -0.00001  -0.00144  -0.00116  -0.00260   0.80914
   D34        2.78948   0.00004  -0.00159  -0.00129  -0.00288   2.78661
   D35        0.69465   0.00002  -0.00199  -0.00107  -0.00306   0.69159
   D36       -1.35080  -0.00003  -0.00138  -0.00119  -0.00257  -1.35337
   D37        2.94370   0.00009  -0.00338  -0.00223  -0.00560   2.93810
   D38        0.81889   0.00002  -0.00335  -0.00227  -0.00562   0.81327
   D39       -1.19937  -0.00003  -0.00316  -0.00243  -0.00559  -1.20497
   D40       -1.20271   0.00008  -0.00301  -0.00180  -0.00481  -1.20753
   D41        2.95566   0.00001  -0.00298  -0.00184  -0.00483   2.95083
   D42        0.93740  -0.00003  -0.00280  -0.00200  -0.00480   0.93259
   D43        0.95443   0.00007  -0.00296  -0.00192  -0.00488   0.94955
   D44       -1.17038   0.00000  -0.00293  -0.00196  -0.00489  -1.17527
   D45        3.09454  -0.00004  -0.00275  -0.00212  -0.00487   3.08968
   D46        0.78109  -0.00003   0.00236   0.00055   0.00290   0.78400
   D47        2.90921   0.00000   0.00217   0.00072   0.00289   2.91210
   D48       -1.33455  -0.00001   0.00210   0.00087   0.00296  -1.33159
   D49       -1.32644  -0.00012   0.00174   0.00055   0.00229  -1.32415
   D50        0.80167  -0.00009   0.00156   0.00072   0.00228   0.80395
   D51        2.84110  -0.00010   0.00148   0.00087   0.00235   2.84345
   D52        2.78543   0.00011   0.00156   0.00068   0.00224   2.78768
   D53       -1.36964   0.00014   0.00138   0.00086   0.00223  -1.36740
   D54        0.66979   0.00013   0.00130   0.00100   0.00231   0.67210
   D55        2.84339  -0.00004  -0.00163   0.00028  -0.00135   2.84204
   D56       -0.37918  -0.00007  -0.00050  -0.00115  -0.00164  -0.38083
   D57       -1.32514   0.00001  -0.00126   0.00021  -0.00105  -1.32619
   D58        1.73547  -0.00002  -0.00012  -0.00123  -0.00135   1.73413
   D59        0.71429   0.00004  -0.00187   0.00012  -0.00175   0.71254
   D60       -2.50829   0.00001  -0.00073  -0.00132  -0.00205  -2.51033
   D61       -2.94743  -0.00014  -0.00249  -0.00520  -0.00769  -2.95512
   D62        1.20687  -0.00009  -0.00279  -0.00535  -0.00814   1.19872
   D63       -0.84841  -0.00009  -0.00232  -0.00529  -0.00761  -0.85603
   D64       -0.84021  -0.00008  -0.00259  -0.00507  -0.00766  -0.84787
   D65       -2.96910  -0.00003  -0.00289  -0.00522  -0.00811  -2.97721
   D66        1.25880  -0.00003  -0.00242  -0.00516  -0.00758   1.25122
   D67        1.20841  -0.00005  -0.00245  -0.00515  -0.00760   1.20081
   D68       -0.92048   0.00000  -0.00275  -0.00530  -0.00805  -0.92853
   D69       -2.97576   0.00001  -0.00228  -0.00523  -0.00752  -2.98328
   D70        3.12786   0.00001   0.00076   0.00154   0.00230   3.13016
   D71       -1.03823   0.00001   0.00071   0.00152   0.00224  -1.03599
   D72        1.00809   0.00002   0.00099   0.00154   0.00253   1.01062
   D73        1.01653   0.00001   0.00079   0.00147   0.00226   1.01879
   D74        3.13363   0.00001   0.00074   0.00145   0.00220   3.13583
   D75       -1.10323   0.00002   0.00102   0.00147   0.00249  -1.10074
   D76       -1.04496  -0.00001   0.00103   0.00125   0.00228  -1.04268
   D77        1.07214  -0.00001   0.00098   0.00124   0.00222   1.07436
   D78        3.11846   0.00000   0.00126   0.00125   0.00251   3.12097
   D79       -0.13273  -0.00009   0.00206   0.00050   0.00257  -0.13016
   D80        2.99018  -0.00002   0.00185   0.00006   0.00191   2.99209
   D81        3.09328  -0.00005   0.00090   0.00200   0.00290   3.09618
   D82       -0.06700   0.00002   0.00068   0.00156   0.00224  -0.06475
   D83        0.98225  -0.00002  -0.00082   0.00090   0.00008   0.98233
   D84       -1.20456  -0.00011  -0.00106   0.00107   0.00001  -1.20454
   D85        3.03573  -0.00008  -0.00023   0.00074   0.00051   3.03625
   D86       -2.14104  -0.00008  -0.00061   0.00133   0.00072  -2.14032
   D87        1.95534  -0.00018  -0.00085   0.00151   0.00066   1.95599
   D88       -0.08756  -0.00015  -0.00002   0.00117   0.00116  -0.08641
   D89        0.13661   0.00009   0.00164   0.00003   0.00167   0.13828
   D90       -2.95485  -0.00007   0.00144  -0.00013   0.00131  -2.95354
   D91       -3.02167   0.00014   0.00145  -0.00037   0.00108  -3.02058
   D92        0.17006  -0.00001   0.00125  -0.00052   0.00072   0.17078
   D93       -1.97165   0.00007  -0.00982   0.00044  -0.00938  -1.98104
   D94        1.19150   0.00005  -0.00843   0.00059  -0.00785   1.18365
   D95        0.15679  -0.00001  -0.00933   0.00053  -0.00880   0.14799
   D96       -2.96324  -0.00002  -0.00794   0.00067  -0.00727  -2.97051
   D97        2.19601   0.00003  -0.01026   0.00048  -0.00978   2.18623
   D98       -0.92403   0.00001  -0.00887   0.00062  -0.00825  -0.93227
   D99        1.30672   0.00003   0.00655   0.00084   0.00739   1.31411
   D100      -2.86900   0.00000   0.00679   0.00094   0.00772  -2.86127
   D101      -0.82459   0.00000   0.00659   0.00102   0.00760  -0.81699
   D102      -2.79943   0.00001   0.00636   0.00089   0.00724  -2.79218
   D103      -0.69196  -0.00002   0.00659   0.00099   0.00758  -0.68438
   D104       1.35244  -0.00002   0.00639   0.00107   0.00746   1.35990
   D105      -0.75035   0.00001   0.00633   0.00103   0.00735  -0.74299
   D106       1.35712  -0.00002   0.00656   0.00113   0.00769   1.36481
   D107      -2.88166  -0.00002   0.00636   0.00121   0.00757  -2.87410
   D108       1.33120  -0.00017   0.00177   0.00326   0.00502   1.33622
   D109      -1.80013  -0.00012   0.00291   0.00327   0.00618  -1.79395
   D110      -0.87060  -0.00004   0.00114   0.00390   0.00504  -0.86557
   D111       2.28125   0.00001   0.00228   0.00391   0.00619   2.28744
   D112      -2.91257  -0.00007   0.00086   0.00366   0.00452  -2.90805
   D113       0.23929  -0.00002   0.00200   0.00367   0.00567   0.24496
   D114      -1.05144  -0.00001  -0.00125  -0.00044  -0.00169  -1.05313
   D115       3.13772  -0.00001  -0.00121  -0.00045  -0.00166   3.13606
   D116       1.04645  -0.00001  -0.00121  -0.00045  -0.00166   1.04479
   D117       3.12090  -0.00001  -0.00125  -0.00038  -0.00163   3.11927
   D118       1.02687  -0.00001  -0.00121  -0.00039  -0.00160   1.02527
   D119      -1.06440  -0.00001  -0.00121  -0.00039  -0.00160  -1.06600
   D120       1.07283   0.00003  -0.00160  -0.00030  -0.00190   1.07093
   D121      -1.02119   0.00002  -0.00156  -0.00031  -0.00187  -1.02306
   D122      -3.11247   0.00002  -0.00156  -0.00031  -0.00187  -3.11434
   D123      -1.01729   0.00006   0.00224   0.00284   0.00508  -1.01221
   D124      -3.11047   0.00004   0.00245   0.00267   0.00511  -3.10535
   D125       1.07849   0.00003   0.00260   0.00265   0.00525   1.08374
   D126      -3.11510   0.00002   0.00223   0.00234   0.00458  -3.11052
   D127       1.07490   0.00000   0.00244   0.00217   0.00461   1.07952
   D128      -1.01933   0.00000   0.00259   0.00216   0.00475  -1.01457
   D129       1.11748  -0.00002   0.00302   0.00232   0.00534   1.12283
   D130      -0.97570  -0.00004   0.00323   0.00215   0.00538  -0.97032
   D131      -3.06993  -0.00005   0.00338   0.00214   0.00552  -3.06441
   D132      -3.07332   0.00010   0.00157  -0.00062   0.00095  -3.07236
   D133       0.03778   0.00001   0.00025  -0.00136  -0.00111   0.03667
   D134       0.05806   0.00005   0.00044  -0.00063  -0.00019   0.05787
   D135      -3.11403  -0.00004  -0.00088  -0.00138  -0.00226  -3.11628
   D136       3.11630  -0.00004  -0.00237   0.00043  -0.00194   3.11436
   D137      -0.02284  -0.00003  -0.00252   0.00037  -0.00215  -0.02499
   D138      -0.01513   0.00001  -0.00124   0.00045  -0.00079  -0.01592
   D139       3.12893   0.00002  -0.00139   0.00039  -0.00100   3.12793
   D140      -3.11777  -0.00002   0.00205   0.00043   0.00248  -3.11530
   D141       0.02638  -0.00002   0.00245   0.00052   0.00297   0.02936
   D142       0.00245  -0.00001   0.00068   0.00028   0.00097   0.00341
   D143      -3.13658   0.00000   0.00108   0.00038   0.00146  -3.13512
   D144       3.12103   0.00002  -0.00173  -0.00031  -0.00204   3.11900
   D145      -0.02043   0.00001  -0.00134  -0.00038  -0.00171  -0.02215
   D146       0.00067   0.00000  -0.00035  -0.00016  -0.00051   0.00016
   D147      -3.14080   0.00000   0.00004  -0.00023  -0.00019  -3.14099
   D148       3.08818  -0.00019   0.00136  -0.00060   0.00076   3.08894
   D149      -0.06332  -0.00008   0.00075   0.00042   0.00117  -0.06215
   D150      -0.02248  -0.00010   0.00271   0.00015   0.00285  -0.01962
   D151       3.10921   0.00001   0.00210   0.00117   0.00326   3.11247
   D152      -0.02228  -0.00005   0.00084  -0.00006   0.00078  -0.02150
   D153       3.13042  -0.00002   0.00147   0.00016   0.00162   3.13204
   D154       3.11685  -0.00005   0.00099   0.00000   0.00099   3.11784
   D155      -0.01363  -0.00003   0.00161   0.00022   0.00183  -0.01180
   D156      -0.00328   0.00001  -0.00043  -0.00020  -0.00063  -0.00392
   D157       3.13734   0.00001  -0.00046  -0.00021  -0.00067   3.13667
   D158       3.13575   0.00000  -0.00083  -0.00030  -0.00113   3.13462
   D159      -0.00680   0.00000  -0.00086  -0.00030  -0.00117  -0.00797
   D160      -0.00296   0.00000  -0.00024  -0.00004  -0.00028  -0.00324
   D161       3.13941   0.00000  -0.00011  -0.00005  -0.00016   3.13925
   D162       3.13850   0.00001  -0.00063   0.00003  -0.00060   3.13790
   D163      -0.00231   0.00001  -0.00050   0.00002  -0.00048  -0.00279
   D164      -3.12581   0.00015  -0.00175   0.00100  -0.00076  -3.12657
   D165       0.01823   0.00014  -0.00231   0.00080  -0.00151   0.01672
   D166       0.02575   0.00004  -0.00113  -0.00003  -0.00116   0.02458
   D167      -3.11340   0.00002  -0.00169  -0.00022  -0.00191  -3.11531
   D168       0.01667   0.00003   0.00035  -0.00015   0.00021   0.01688
   D169      -3.12734   0.00004   0.00091   0.00004   0.00095  -3.12640
   D170      -3.13599   0.00000  -0.00026  -0.00037  -0.00063  -3.13662
   D171       0.00318   0.00001   0.00029  -0.00018   0.00011   0.00329
   D172       0.00098   0.00000  -0.00017   0.00000  -0.00016   0.00082
   D173      -3.14104   0.00001  -0.00029   0.00003  -0.00026  -3.14130
   D174      -3.13965   0.00000  -0.00013   0.00001  -0.00012  -3.13977
   D175       0.00152   0.00000  -0.00026   0.00004  -0.00022   0.00130
   D176       0.00213  -0.00001   0.00050   0.00012   0.00062   0.00275
   D177      -3.13904  -0.00001   0.00063   0.00009   0.00071  -3.13832
   D178      -3.14024   0.00000   0.00037   0.00013   0.00050  -3.13975
   D179       0.00177   0.00000   0.00050   0.00010   0.00059   0.00237
   D180       3.10963   0.00010  -0.00096   0.00062  -0.00034   3.10929
   D181      -0.03709   0.00005  -0.00043  -0.00033  -0.00076  -0.03786
   D182      -0.00154   0.00002  -0.00066   0.00025  -0.00040  -0.00195
   D183       3.13491  -0.00003  -0.00013  -0.00069  -0.00082   3.13409
   D184       0.00277   0.00001  -0.00027  -0.00089  -0.00116   0.00161
   D185       3.13972  -0.00005  -0.00081  -0.00153  -0.00234   3.13737
   D186      -3.13366   0.00006  -0.00080   0.00007  -0.00074  -3.13440
   D187       0.00328   0.00000  -0.00134  -0.00058  -0.00192   0.00137
   D188      -0.00442  -0.00002   0.00052   0.00099   0.00151  -0.00291
   D189       3.12324  -0.00002   0.00174   0.00258   0.00431   3.12755
   D190      -3.14138   0.00003   0.00105   0.00163   0.00268  -3.13871
   D191      -0.01372   0.00004   0.00227   0.00322   0.00548  -0.00824
   D192       0.00509   0.00001   0.00014  -0.00047  -0.00033   0.00476
   D193      -3.13497  -0.00002  -0.00010  -0.00126  -0.00135  -3.13632
   D194      -3.12244   0.00000  -0.00105  -0.00207  -0.00313  -3.12557
   D195       0.02069  -0.00003  -0.00129  -0.00286  -0.00416   0.01653
   D196       0.98193   0.00005   0.05225   0.04001   0.09226   1.07419
   D197       3.08685   0.00002   0.05219   0.03981   0.09200  -3.10434
   D198      -1.09967   0.00000   0.05271   0.03997   0.09267  -1.00699
   D199      -2.17387   0.00005   0.05348   0.04163   0.09510  -2.07877
   D200      -0.06895   0.00003   0.05341   0.04143   0.09484   0.02589
   D201       2.02771   0.00001   0.05393   0.04159   0.09552   2.12323
         Item               Value     Threshold  Converged?
 Maximum Force            0.000348     0.000450     YES
 RMS     Force            0.000079     0.000300     YES
 Maximum Displacement     0.255308     0.001800     NO 
 RMS     Displacement     0.025738     0.001200     NO 
 Predicted change in Energy=-8.046823D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.589756   -2.750697   -1.340271
      2          9           0       -6.807014    1.466904   -1.212484
      3          9           0       -7.196008    0.327264    0.593699
      4          9           0       -5.847034    2.027872    0.649865
      5          8           0        4.256674    1.407494    0.457198
      6          8           0        2.341142   -1.642574   -1.685211
      7          8           0        4.952088    0.011531    1.950699
      8          8           0       -2.072688   -3.673170   -2.276036
      9          8           0       -0.514805   -1.939117   -1.769528
     10          7           0       -1.318734   -3.465142    0.070507
     11          7           0       -3.970937   -2.149024   -0.318741
     12          6           0        3.258834    1.798436   -0.507606
     13          6           0        3.002064    0.699064   -1.537759
     14          6           0        1.989874    2.140970    0.289114
     15          6           0        3.830147    3.049285   -1.192507
     16          6           0        2.917031   -0.658656   -0.925873
     17          6           0        3.466957   -0.937729    0.282770
     18          6           0        0.914543    2.838058   -0.518894
     19          6           0        3.394555   -2.245257    1.012221
     20          6           0        5.289000    2.920791   -1.575741
     21          6           0        4.233530    0.122800    0.953770
     22          6           0        3.928741   -3.414458    0.188966
     23          6           0        1.990550   -2.503157    1.482827
     24          6           0       -0.170370    3.367761    0.354730
     25          6           0        5.781889    4.172569   -2.255630
     26          6           0        5.434533   -3.410013    0.121205
     27          6           0        1.011126   -2.930740    0.583875
     28          6           0        1.654121   -2.302100    2.826065
     29          6           0       -1.462774    2.837052    0.288475
     30          6           0        0.089356    4.426033    1.235011
     31          6           0       -0.324472   -3.093714    1.002761
     32          6           0        0.344892   -2.509868    3.256002
     33          6           0       -0.649116   -2.893026    2.360194
     34          6           0       -2.481443    3.357956    1.086201
     35          6           0       -0.928041    4.942589    2.034341
     36          6           0       -2.215960    4.410795    1.960482
     37          6           0       -2.896564   -1.645288   -0.973485
     38          6           0       -2.824749   -0.304345   -1.384056
     39          6           0       -3.899821    0.549360   -1.112583
     40          6           0       -5.004807    0.030927   -0.439452
     41          6           0       -4.999812   -1.329962   -0.061722
     42          6           0       -6.186014    0.933322   -0.109952
     43          1           0        3.838119    0.682800   -2.291247
     44          1           0        2.055729    0.935599   -2.093604
     45          1           0        2.295469    2.797106    1.149031
     46          1           0        1.579598    1.191563    0.724440
     47          1           0        3.215488    3.253170   -2.108590
     48          1           0        3.713462    3.919238   -0.493507
     49          1           0        0.483139    2.125676   -1.272651
     50          1           0        1.359713    3.697436   -1.090741
     51          1           0        4.054462   -2.156882    1.930618
     52          1           0        5.898021    2.722910   -0.653058
     53          1           0        5.430386    2.042109   -2.258475
     54          1           0        3.579005   -4.371465    0.660819
     55          1           0        3.504275   -3.379405   -0.849195
     56          1           0        5.202001    4.372622   -3.189082
     57          1           0        6.859931    4.063697   -2.526375
     58          1           0        5.675798    5.056144   -1.580598
     59          1           0        1.556057   -1.274481   -2.130120
     60          1           0        5.805967   -2.451848   -0.316146
     61          1           0        5.791222   -4.253844   -0.517661
     62          1           0        5.879030   -3.524887    1.139536
     63          1           0        1.292967   -3.109570   -0.468797
     64          1           0        2.423956   -1.977454    3.543366
     65          1           0       -1.679292    2.000960   -0.394745
     66          1           0        1.103423    4.849722    1.292820
     67          1           0        0.087688   -2.358939    4.315714
     68          1           0       -1.679748   -3.038021    2.717411
     69          1           0       -3.497290    2.936970    1.024136
     70          1           0       -0.714583    5.772341    2.724468
     71          1           0       -3.019417    4.821030    2.589500
     72          1           0       -1.939503   -4.162291    0.421095
     73          1           0       -1.928340    0.067526   -1.908578
     74          1           0       -3.875409    1.608366   -1.416921
     75          1           0       -5.863134   -1.775987    0.469914
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980619      0.0540679      0.0414457
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2846.3516905332 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440850504946     A.U. after   14 cycles
             Convg  =    0.5370D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000148950    0.000183631   -0.000370945
      2        9           0.000047719    0.000038417    0.000012102
      3        9           0.000001888    0.000133038    0.000063079
      4        9           0.000031454   -0.000028047   -0.000001739
      5        8           0.000152056   -0.000014516   -0.000212002
      6        8           0.000071498    0.000136659   -0.000074986
      7        8           0.000163786    0.000009000    0.000008193
      8        8          -0.000320345    0.000021767    0.000121182
      9        8           0.000277412    0.000100234    0.000071136
     10        7          -0.000413774   -0.000257158    0.000121060
     11        7           0.000234487   -0.000341274    0.000003730
     12        6          -0.000093125   -0.000239112    0.000307917
     13        6           0.000241736   -0.000048233   -0.000178937
     14        6          -0.000060844    0.000238546   -0.000050165
     15        6           0.000106139   -0.000084501   -0.000050813
     16        6          -0.000147313   -0.000474950    0.000062946
     17        6          -0.000013331    0.000368683   -0.000121047
     18        6           0.000099735    0.000114354   -0.000128662
     19        6          -0.000116327   -0.000431703    0.000327296
     20        6           0.000121146   -0.000013294    0.000061864
     21        6          -0.000410372   -0.000132290    0.000055825
     22        6           0.000175443    0.000436235   -0.000217231
     23        6           0.000015251    0.000033758   -0.000329885
     24        6           0.000265901    0.000196816   -0.000166218
     25        6           0.000014703    0.000025943    0.000007409
     26        6           0.000124035   -0.000055652   -0.000003053
     27        6           0.000374787   -0.000334732    0.000165185
     28        6          -0.000094092    0.000112966    0.000025730
     29        6          -0.000081612   -0.000049216    0.000137411
     30        6          -0.000058687   -0.000046094   -0.000009146
     31        6          -0.000159297    0.000404729   -0.000348723
     32        6           0.000208118   -0.000173616    0.000022068
     33        6          -0.000039407   -0.000137386    0.000150177
     34        6          -0.000103401    0.000143897   -0.000087648
     35        6          -0.000096976   -0.000018890    0.000036247
     36        6           0.000069476   -0.000016142   -0.000008116
     37        6          -0.000319107   -0.000361082    0.000009068
     38        6           0.000064015    0.000397159    0.000068212
     39        6           0.000364073   -0.000077231    0.000110868
     40        6          -0.000376467   -0.000260018   -0.000152586
     41        6           0.000069407    0.000385054    0.000035897
     42        6          -0.000059719    0.000086589   -0.000026343
     43        1           0.000045155    0.000029509    0.000053963
     44        1          -0.000064331    0.000068040    0.000132706
     45        1           0.000045562    0.000070476   -0.000119835
     46        1          -0.000050335   -0.000092837   -0.000060810
     47        1           0.000002779    0.000044469    0.000144044
     48        1           0.000050552    0.000104842   -0.000039825
     49        1          -0.000184063   -0.000020451    0.000135108
     50        1          -0.000098008   -0.000031989    0.000051186
     51        1           0.000027939    0.000131246   -0.000018519
     52        1           0.000022653    0.000021544   -0.000048003
     53        1          -0.000098051   -0.000001164    0.000036267
     54        1          -0.000212720   -0.000081689   -0.000103793
     55        1          -0.000005276   -0.000146668    0.000170528
     56        1          -0.000038190   -0.000009226    0.000037212
     57        1           0.000026806   -0.000044334   -0.000006696
     58        1          -0.000007215    0.000025921   -0.000041559
     59        1          -0.000029994   -0.000018190    0.000027806
     60        1          -0.000039742    0.000042428    0.000065206
     61        1          -0.000030670   -0.000036481    0.000032003
     62        1          -0.000052987   -0.000025742   -0.000025903
     63        1           0.000140019    0.000021992    0.000061396
     64        1           0.000014265   -0.000099147    0.000062176
     65        1           0.000005548   -0.000001185   -0.000044750
     66        1           0.000013844    0.000006213   -0.000002976
     67        1          -0.000022893    0.000079300    0.000025553
     68        1          -0.000004781    0.000126560   -0.000015349
     69        1           0.000101956   -0.000039353    0.000023662
     70        1           0.000019453    0.000007210   -0.000024691
     71        1          -0.000007140    0.000024219    0.000008559
     72        1           0.000147006   -0.000004300   -0.000059099
     73        1           0.000059739   -0.000042839    0.000027807
     74        1          -0.000121938    0.000055583    0.000063849
     75        1          -0.000133959   -0.000136295    0.000006421
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000474950 RMS     0.000150345

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000632816 RMS     0.000144271
 Search for a local minimum.
 Step number  42 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   39   40   41   42
 DE= -8.98D-06 DEPred=-8.05D-06 R= 1.12D+00
 SS=  1.41D+00  RLast= 2.39D-01 DXNew= 1.1759D+00 7.1756D-01
 Trust test= 1.12D+00 RLast= 2.39D-01 DXMaxT set to 7.18D-01
     Eigenvalues ---    0.00002   0.00154   0.00247   0.00254   0.00315
     Eigenvalues ---    0.00350   0.00390   0.00467   0.00477   0.00494
     Eigenvalues ---    0.00553   0.00682   0.00901   0.01122   0.01231
     Eigenvalues ---    0.01427   0.01461   0.01568   0.01580   0.01674
     Eigenvalues ---    0.01740   0.01782   0.01867   0.01966   0.02032
     Eigenvalues ---    0.02144   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02162   0.02164   0.02176
     Eigenvalues ---    0.02183   0.02215   0.02229   0.02268   0.02274
     Eigenvalues ---    0.02356   0.02403   0.02493   0.02764   0.03140
     Eigenvalues ---    0.03595   0.03689   0.03767   0.03801   0.04018
     Eigenvalues ---    0.04237   0.04552   0.04801   0.04878   0.04920
     Eigenvalues ---    0.04966   0.05090   0.05260   0.05515   0.05532
     Eigenvalues ---    0.05641   0.05656   0.05699   0.05706   0.05727
     Eigenvalues ---    0.05953   0.06556   0.07615   0.08138   0.08229
     Eigenvalues ---    0.08411   0.08562   0.08626   0.09241   0.09515
     Eigenvalues ---    0.09654   0.10087   0.10576   0.10605   0.10785
     Eigenvalues ---    0.12048   0.12063   0.12295   0.12309   0.12508
     Eigenvalues ---    0.12980   0.13725   0.15497   0.15837   0.15955
     Eigenvalues ---    0.15970   0.15994   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16006
     Eigenvalues ---    0.16011   0.16014   0.16057   0.16073   0.16129
     Eigenvalues ---    0.16347   0.16705   0.17635   0.18591   0.19159
     Eigenvalues ---    0.20797   0.21331   0.21506   0.21902   0.21995
     Eigenvalues ---    0.22075   0.22160   0.22242   0.22423   0.22502
     Eigenvalues ---    0.22777   0.23369   0.23517   0.23562   0.23728
     Eigenvalues ---    0.23779   0.24317   0.24627   0.24714   0.24891
     Eigenvalues ---    0.25047   0.25399   0.25488   0.25857   0.26221
     Eigenvalues ---    0.26995   0.27885   0.28185   0.29168   0.29271
     Eigenvalues ---    0.29555   0.29901   0.30149   0.30276   0.30421
     Eigenvalues ---    0.31477   0.31686   0.31995   0.32874   0.33191
     Eigenvalues ---    0.33551   0.33879   0.33917   0.33973   0.34049
     Eigenvalues ---    0.34059   0.34138   0.34167   0.34210   0.34248
     Eigenvalues ---    0.34263   0.34269   0.34274   0.34281   0.34288
     Eigenvalues ---    0.34343   0.34489   0.34617   0.34721   0.35009
     Eigenvalues ---    0.35174   0.35189   0.35216   0.35254   0.35273
     Eigenvalues ---    0.35277   0.35290   0.35352   0.35528   0.35617
     Eigenvalues ---    0.36041   0.36235   0.37069   0.38142   0.38653
     Eigenvalues ---    0.40598   0.41944   0.42418   0.42564   0.42871
     Eigenvalues ---    0.43884   0.45007   0.45678   0.45851   0.46306
     Eigenvalues ---    0.46474   0.46499   0.46570   0.46757   0.47479
     Eigenvalues ---    0.47740   0.48301   0.49252   0.50604   0.51242
     Eigenvalues ---    0.51572   0.51963   0.52350   0.52894   0.54641
     Eigenvalues ---    0.58285   0.63041   0.67507   0.70981   0.79198
     Eigenvalues ---    0.93130   0.95968   1.00029   2.087981000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is   2.08D-05 Eigenvector:
                         D201      D199      D200      D198      D196
   1                    0.40494   0.40389   0.40224   0.39325   0.39220
                         D197       D23       D22       D21       D20
   1                    0.39056  -0.05285  -0.05204  -0.04357  -0.04276
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-7.14168483D-06.
 DIIS coeffs:     -1.32409      4.18823     -0.87467     -0.82208     -0.16739
 Iteration  1 RMS(Cart)=  0.00507454 RMS(Int)=  0.00000881
 Iteration  2 RMS(Cart)=  0.00001075 RMS(Int)=  0.00000321
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000321
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64551  -0.00028  -0.00022   0.00015  -0.00007   2.64544
    R2        2.67144  -0.00029  -0.00032   0.00031  -0.00001   2.67143
    R3        3.03192  -0.00010   0.00019  -0.00014   0.00005   3.03197
    R4        3.30794   0.00013   0.00010   0.00003   0.00013   3.30807
    R5        2.59514  -0.00002   0.00002  -0.00005  -0.00003   2.59511
    R6        2.59280   0.00003  -0.00004   0.00005   0.00001   2.59281
    R7        2.59813   0.00000   0.00001  -0.00007  -0.00006   2.59807
    R8        2.72499  -0.00002   0.00004  -0.00003   0.00001   2.72499
    R9        2.60313  -0.00001   0.00007  -0.00009  -0.00002   2.60311
   R10        2.58854   0.00011  -0.00011   0.00018   0.00007   2.58860
   R11        1.84168  -0.00002   0.00004  -0.00004   0.00000   1.84167
   R12        2.33178  -0.00007  -0.00003   0.00006   0.00003   2.33182
   R13        2.66954  -0.00028  -0.00005   0.00003  -0.00002   2.66952
   R14        1.88432   0.00011   0.00010  -0.00007   0.00002   1.88434
   R15        2.56106   0.00011  -0.00010   0.00012   0.00001   2.56107
   R16        2.53217  -0.00030  -0.00005   0.00000  -0.00005   2.53211
   R17        2.88811  -0.00017  -0.00004   0.00007   0.00003   2.88814
   R18        2.90450  -0.00054  -0.00013  -0.00006  -0.00019   2.90431
   R19        2.90312  -0.00023   0.00015  -0.00010   0.00005   2.90317
   R20        2.81882  -0.00038   0.00008  -0.00010  -0.00001   2.81881
   R21        2.12709  -0.00005  -0.00001   0.00002   0.00000   2.12710
   R22        2.12160  -0.00015   0.00002  -0.00005  -0.00003   2.12157
   R23        2.86289  -0.00017  -0.00010   0.00005  -0.00005   2.86283
   R24        2.12404  -0.00014   0.00004  -0.00008  -0.00004   2.12400
   R25        2.12055  -0.00011   0.00005  -0.00007  -0.00002   2.12052
   R26        2.86069  -0.00004   0.00011  -0.00004   0.00007   2.86076
   R27        2.12002  -0.00014   0.00002  -0.00004  -0.00002   2.11999
   R28        2.12040  -0.00012   0.00009  -0.00011  -0.00002   2.12038
   R29        2.56413  -0.00003   0.00006  -0.00001   0.00006   2.56419
   R30        2.83268  -0.00008   0.00021  -0.00010   0.00012   2.83279
   R31        2.77899   0.00008  -0.00015   0.00037   0.00022   2.77921
   R32        2.81616  -0.00017   0.00008  -0.00016  -0.00008   2.81608
   R33        2.12268  -0.00022   0.00007  -0.00012  -0.00005   2.12263
   R34        2.12434   0.00005  -0.00017   0.00018   0.00000   2.12434
   R35        2.88462   0.00015  -0.00035   0.00039   0.00004   2.88466
   R36        2.84039   0.00012   0.00023  -0.00024  -0.00001   2.84037
   R37        2.14360  -0.00001  -0.00010   0.00010   0.00001   2.14361
   R38        2.84850   0.00001   0.00004  -0.00002   0.00002   2.84852
   R39        2.12240  -0.00004   0.00002  -0.00003   0.00000   2.12239
   R40        2.11969  -0.00005  -0.00001   0.00000  -0.00001   2.11968
   R41        2.84843  -0.00004   0.00002  -0.00003  -0.00001   2.84842
   R42        2.12190  -0.00024   0.00012  -0.00018  -0.00006   2.12184
   R43        2.12052  -0.00014   0.00001  -0.00004  -0.00003   2.12049
   R44        2.63900   0.00011   0.00000   0.00002   0.00002   2.63902
   R45        2.64420   0.00019   0.00005  -0.00001   0.00004   2.64424
   R46        2.64315  -0.00009  -0.00001  -0.00004  -0.00005   2.64310
   R47        2.64716   0.00004   0.00001  -0.00002  -0.00001   2.64715
   R48        2.11077  -0.00004   0.00000  -0.00001  -0.00001   2.11076
   R49        2.11052  -0.00005   0.00000  -0.00001  -0.00001   2.11051
   R50        2.11077  -0.00004   0.00000  -0.00001  -0.00001   2.11077
   R51        2.11051  -0.00002  -0.00002   0.00002   0.00000   2.11051
   R52        2.11060  -0.00005   0.00001  -0.00002  -0.00001   2.11059
   R53        2.11090  -0.00001  -0.00001   0.00001   0.00000   2.11090
   R54        2.66300  -0.00043   0.00013  -0.00021  -0.00007   2.66293
   R55        2.08687  -0.00006   0.00005  -0.00008  -0.00003   2.08685
   R56        2.63350   0.00006   0.00001   0.00006   0.00007   2.63357
   R57        2.08090   0.00002  -0.00002   0.00004   0.00002   2.08092
   R58        2.63574  -0.00010   0.00009  -0.00011  -0.00003   2.63571
   R59        2.08103   0.00003   0.00004  -0.00005  -0.00001   2.08102
   R60        2.63267  -0.00001   0.00000  -0.00001  -0.00001   2.63265
   R61        2.07972  -0.00001   0.00001  -0.00002  -0.00001   2.07971
   R62        2.66464   0.00010  -0.00003   0.00010   0.00006   2.66471
   R63        2.63028  -0.00018   0.00006  -0.00007  -0.00001   2.63026
   R64        2.08035   0.00000   0.00001  -0.00001   0.00000   2.08035
   R65        2.07941  -0.00006   0.00001  -0.00002  -0.00001   2.07940
   R66        2.63433   0.00002   0.00003  -0.00003  -0.00001   2.63433
   R67        2.08130   0.00011  -0.00007   0.00009   0.00002   2.08132
   R68        2.63683   0.00007   0.00002  -0.00002   0.00000   2.63683
   R69        2.07898  -0.00003   0.00002  -0.00003  -0.00001   2.07897
   R70        2.07827  -0.00002   0.00001  -0.00001  -0.00001   2.07826
   R71        2.65361  -0.00032   0.00003  -0.00011  -0.00008   2.65353
   R72        2.64446   0.00007  -0.00001   0.00003   0.00001   2.64448
   R73        2.08467  -0.00007   0.00001  -0.00002  -0.00001   2.08466
   R74        2.63403  -0.00028  -0.00008  -0.00002  -0.00009   2.63394
   R75        2.08274   0.00000   0.00002  -0.00013  -0.00010   2.08264
   R76        2.66895   0.00002   0.00001   0.00004   0.00005   2.66900
   R77        2.87719  -0.00020  -0.00005   0.00009   0.00004   2.87723
   R78        2.09317  -0.00010   0.00000   0.00004   0.00004   2.09321
    A1        2.02377  -0.00016   0.00005  -0.00007  -0.00002   2.02374
    A2        1.93115   0.00012  -0.00002   0.00005   0.00002   1.93117
    A3        1.87406   0.00058  -0.00035   0.00050   0.00015   1.87421
    A4        1.97599   0.00008   0.00045  -0.00053  -0.00008   1.97591
    A5        1.84290  -0.00003   0.00001   0.00023   0.00024   1.84314
    A6        1.79575  -0.00063  -0.00024  -0.00009  -0.00032   1.79543
    A7        2.07419   0.00002  -0.00034   0.00047   0.00009   2.07429
    A8        1.89700  -0.00008   0.00013  -0.00026  -0.00013   1.89687
    A9        2.19209  -0.00030   0.00081  -0.00089  -0.00009   2.19200
   A10        2.11218   0.00006  -0.00071   0.00065  -0.00007   2.11212
   A11        1.97139   0.00023  -0.00031   0.00041   0.00010   1.97148
   A12        2.06482  -0.00005  -0.00008   0.00018   0.00010   2.06491
   A13        1.95220   0.00015  -0.00022   0.00034   0.00011   1.95231
   A14        1.85970   0.00019  -0.00006   0.00010   0.00005   1.85976
   A15        1.83557  -0.00015   0.00036  -0.00027   0.00009   1.83566
   A16        1.95088  -0.00051   0.00014  -0.00035  -0.00020   1.95068
   A17        1.92588   0.00015  -0.00007   0.00011   0.00004   1.92592
   A18        1.93550   0.00021  -0.00015   0.00008  -0.00007   1.93543
   A19        1.96907  -0.00019  -0.00004   0.00007   0.00001   1.96908
   A20        1.91432   0.00013  -0.00011   0.00018   0.00007   1.91439
   A21        1.90052  -0.00001  -0.00007   0.00007   0.00000   1.90052
   A22        1.87946   0.00007   0.00015  -0.00022  -0.00007   1.87939
   A23        1.92496   0.00001   0.00011  -0.00012  -0.00001   1.92495
   A24        1.87308   0.00000  -0.00002   0.00003   0.00001   1.87309
   A25        1.99555  -0.00041   0.00005  -0.00028  -0.00023   1.99532
   A26        1.87780   0.00019  -0.00013   0.00020   0.00006   1.87786
   A27        1.89062   0.00007  -0.00008   0.00014   0.00006   1.89068
   A28        1.90966   0.00018   0.00000   0.00010   0.00010   1.90976
   A29        1.91420   0.00004   0.00016  -0.00018  -0.00002   1.91417
   A30        1.87183  -0.00005   0.00000   0.00005   0.00005   1.87188
   A31        1.98464   0.00001   0.00002   0.00005   0.00007   1.98471
   A32        1.88417  -0.00004   0.00000  -0.00001  -0.00001   1.88416
   A33        1.89112  -0.00003   0.00015  -0.00020  -0.00005   1.89106
   A34        1.91421   0.00005  -0.00018   0.00022   0.00004   1.91425
   A35        1.90047  -0.00001   0.00015  -0.00018  -0.00004   1.90043
   A36        1.88684   0.00001  -0.00014   0.00013  -0.00001   1.88683
   A37        2.03798  -0.00007   0.00018  -0.00039  -0.00021   2.03777
   A38        2.11349  -0.00013  -0.00001   0.00013   0.00013   2.11361
   A39        2.12880   0.00019  -0.00011   0.00019   0.00008   2.12887
   A40        2.20594  -0.00049   0.00000   0.00008   0.00008   2.20602
   A41        2.05938   0.00000   0.00006  -0.00010  -0.00005   2.05933
   A42        2.01772   0.00049  -0.00005   0.00002  -0.00003   2.01769
   A43        1.94726   0.00003  -0.00023   0.00022  -0.00001   1.94725
   A44        1.91631  -0.00008   0.00006  -0.00011  -0.00006   1.91626
   A45        1.91982  -0.00002   0.00001   0.00001   0.00002   1.91984
   A46        1.91687  -0.00005   0.00004  -0.00004   0.00000   1.91687
   A47        1.89102   0.00008   0.00018  -0.00019  -0.00001   1.89100
   A48        1.87084   0.00004  -0.00004   0.00010   0.00006   1.87090
   A49        1.97009  -0.00027   0.00052  -0.00070  -0.00019   1.96990
   A50        1.92532  -0.00027  -0.00037   0.00079   0.00042   1.92574
   A51        1.87332   0.00030  -0.00014   0.00027   0.00013   1.87345
   A52        1.94370   0.00044  -0.00008  -0.00004  -0.00013   1.94357
   A53        1.86788  -0.00011   0.00003  -0.00021  -0.00018   1.86770
   A54        1.87893  -0.00009   0.00004  -0.00010  -0.00006   1.87887
   A55        1.93779  -0.00004   0.00006  -0.00006   0.00000   1.93779
   A56        1.90662   0.00001   0.00001   0.00001   0.00003   1.90665
   A57        1.91989   0.00007  -0.00018   0.00026   0.00008   1.91997
   A58        1.91724   0.00001  -0.00001  -0.00002  -0.00002   1.91721
   A59        1.91217  -0.00002   0.00010  -0.00014  -0.00003   1.91213
   A60        1.86886  -0.00003   0.00001  -0.00006  -0.00004   1.86882
   A61        1.94503   0.00025  -0.00015   0.00019   0.00004   1.94507
   A62        2.11396  -0.00020  -0.00004   0.00008   0.00002   2.11398
   A63        2.22329  -0.00004   0.00020  -0.00027  -0.00007   2.22322
   A64        1.95150  -0.00011   0.00024  -0.00033  -0.00008   1.95142
   A65        1.89355   0.00010  -0.00046   0.00048   0.00002   1.89357
   A66        1.92054  -0.00011   0.00022  -0.00032  -0.00009   1.92045
   A67        1.90981  -0.00003   0.00007  -0.00007   0.00000   1.90981
   A68        1.91368   0.00016  -0.00017   0.00029   0.00012   1.91379
   A69        1.87296   0.00000   0.00009  -0.00004   0.00005   1.87300
   A70        2.10146   0.00042   0.00009   0.00002   0.00011   2.10157
   A71        2.09497  -0.00032  -0.00015   0.00011  -0.00004   2.09493
   A72        2.08670  -0.00010   0.00006  -0.00012  -0.00006   2.08663
   A73        2.10604  -0.00002   0.00006  -0.00004   0.00002   2.10606
   A74        2.09663  -0.00002  -0.00008   0.00005  -0.00004   2.09659
   A75        2.08029   0.00003   0.00003  -0.00001   0.00002   2.08031
   A76        1.93469   0.00003  -0.00002   0.00003   0.00001   1.93470
   A77        1.92199   0.00002  -0.00002   0.00003   0.00001   1.92200
   A78        1.93187   0.00003  -0.00005   0.00006   0.00001   1.93188
   A79        1.89230  -0.00003   0.00001  -0.00002  -0.00001   1.89229
   A80        1.89026  -0.00003   0.00004  -0.00005  -0.00002   1.89024
   A81        1.89157  -0.00003   0.00003  -0.00004  -0.00001   1.89156
   A82        1.93090   0.00008  -0.00011   0.00014   0.00003   1.93094
   A83        1.92040   0.00003  -0.00008   0.00010   0.00002   1.92042
   A84        1.93503   0.00003   0.00001  -0.00001   0.00000   1.93504
   A85        1.89439  -0.00003  -0.00003   0.00003   0.00000   1.89439
   A86        1.88902  -0.00008   0.00017  -0.00022  -0.00006   1.88896
   A87        1.89303  -0.00002   0.00004  -0.00004   0.00000   1.89303
   A88        2.10456  -0.00001  -0.00001   0.00006   0.00005   2.10461
   A89        2.07624   0.00012  -0.00021   0.00030   0.00009   2.07633
   A90        2.10192  -0.00011   0.00025  -0.00038  -0.00013   2.10179
   A91        2.09511   0.00005  -0.00009   0.00012   0.00003   2.09514
   A92        2.09393   0.00007  -0.00007   0.00012   0.00005   2.09398
   A93        2.09414  -0.00012   0.00016  -0.00025  -0.00008   2.09406
   A94        2.10139   0.00003   0.00000   0.00000   0.00000   2.10139
   A95        2.09340  -0.00002   0.00004  -0.00005  -0.00001   2.09339
   A96        2.08839  -0.00001  -0.00004   0.00005   0.00000   2.08839
   A97        2.10049  -0.00003  -0.00002   0.00002   0.00000   2.10048
   A98        2.08828   0.00000  -0.00003   0.00003   0.00000   2.08828
   A99        2.09442   0.00002   0.00005  -0.00005   0.00000   2.09443
   A100       2.09590   0.00015   0.00020  -0.00031  -0.00011   2.09580
   A101       2.10676  -0.00027  -0.00014   0.00022   0.00008   2.10684
   A102       2.08048   0.00013  -0.00007   0.00010   0.00003   2.08051
   A103       2.10994  -0.00010   0.00005  -0.00006  -0.00001   2.10993
   A104       2.08981   0.00000   0.00009  -0.00013  -0.00004   2.08977
   A105       2.08337   0.00010  -0.00013   0.00019   0.00005   2.08342
   A106       2.08786   0.00002   0.00004  -0.00007  -0.00003   2.08783
   A107       2.10528  -0.00004   0.00005  -0.00007  -0.00001   2.10527
   A108       2.09004   0.00002  -0.00009   0.00014   0.00004   2.09008
   A109       2.09632  -0.00001  -0.00003   0.00003   0.00000   2.09632
   A110       2.09283   0.00004   0.00001  -0.00001   0.00000   2.09283
   A111       2.09403  -0.00003   0.00002  -0.00002   0.00001   2.09403
   A112       2.09714  -0.00004   0.00003  -0.00004  -0.00001   2.09713
   A113       2.09195   0.00002  -0.00001   0.00002   0.00001   2.09196
   A114       2.09410   0.00001  -0.00002   0.00002   0.00000   2.09410
   A115       2.09072   0.00001   0.00000   0.00000   0.00001   2.09073
   A116       2.09589   0.00000   0.00000   0.00000   0.00000   2.09589
   A117       2.09657  -0.00001  -0.00001   0.00000   0.00000   2.09656
   A118       2.04691   0.00019   0.00022  -0.00049  -0.00028   2.04663
   A119       2.09854  -0.00018  -0.00029   0.00062   0.00033   2.09887
   A120       2.13736  -0.00001   0.00007  -0.00011  -0.00004   2.13732
   A121       2.07894   0.00004  -0.00001  -0.00006  -0.00006   2.07887
   A122       2.09726   0.00001   0.00018  -0.00014   0.00004   2.09730
   A123       2.10697  -0.00005  -0.00017   0.00020   0.00002   2.10700
   A124       2.06667  -0.00004  -0.00005   0.00019   0.00014   2.06681
   A125       2.11250  -0.00008  -0.00005   0.00004   0.00000   2.11249
   A126       2.10400   0.00012   0.00010  -0.00023  -0.00013   2.10386
   A127       2.07686   0.00000   0.00003  -0.00010  -0.00008   2.07678
   A128       2.09334   0.00041   0.00007  -0.00089  -0.00082   2.09253
   A129       2.11292  -0.00041  -0.00010   0.00101   0.00090   2.11383
   A130       2.14171   0.00006   0.00005  -0.00009  -0.00004   2.14167
   A131       2.03129   0.00012  -0.00005  -0.00006  -0.00011   2.03118
   A132       2.11019  -0.00018   0.00001   0.00015   0.00016   2.11034
   A133       1.82398   0.00009   0.00008  -0.00009  -0.00001   1.82397
   A134       1.81920   0.00000  -0.00005  -0.00021  -0.00026   1.81894
   A135       1.99036   0.00003   0.00008  -0.00051  -0.00044   1.98992
   A136       1.82319   0.00004   0.00006  -0.00008  -0.00002   1.82317
   A137       2.00455  -0.00028   0.00001   0.00081   0.00082   2.00537
   A138       1.98250   0.00013  -0.00016   0.00002  -0.00015   1.98235
    D1        2.59977   0.00014  -0.00356   0.00352  -0.00004   2.59973
    D2       -0.68283  -0.00003  -0.00564   0.00507  -0.00057  -0.68341
    D3        0.29409   0.00018  -0.00402   0.00406   0.00004   0.29413
    D4       -2.98852   0.00001  -0.00610   0.00561  -0.00050  -2.98901
    D5       -1.68621   0.00054  -0.00409   0.00407  -0.00002  -1.68623
    D6        1.31437   0.00037  -0.00618   0.00562  -0.00056   1.31382
    D7        1.16821   0.00007   0.00127  -0.00124   0.00003   1.16824
    D8       -1.94457  -0.00008   0.00138  -0.00179  -0.00041  -1.94498
    D9       -2.94570   0.00018   0.00115  -0.00092   0.00023  -2.94547
   D10        0.22471   0.00004   0.00125  -0.00147  -0.00022   0.22449
   D11       -0.87005  -0.00002   0.00156  -0.00146   0.00009  -0.86995
   D12        2.30036  -0.00016   0.00166  -0.00201  -0.00035   2.30001
   D13       -0.72178   0.00002  -0.00164   0.00204   0.00039  -0.72139
   D14        1.41495  -0.00040  -0.00164   0.00188   0.00025   1.41519
   D15       -2.81254  -0.00014  -0.00166   0.00189   0.00023  -2.81232
   D16       -2.89993   0.00000   0.00153  -0.00169  -0.00017  -2.90010
   D17        0.28414  -0.00025   0.00150  -0.00162  -0.00014   0.28401
   D18       -0.73140  -0.00001   0.00423  -0.00552  -0.00129  -0.73269
   D19        2.49070   0.00000   0.00345  -0.00457  -0.00113   2.48958
   D20       -0.88682   0.00015   0.00634  -0.00761  -0.00127  -0.88809
   D21        2.26442  -0.00008   0.00703  -0.00830  -0.00128   2.26314
   D22        2.38595   0.00031   0.00831  -0.00907  -0.00076   2.38519
   D23       -0.74600   0.00008   0.00900  -0.00977  -0.00077  -0.74676
   D24       -3.10851  -0.00021  -0.00020  -0.00027  -0.00046  -3.10897
   D25        0.00357  -0.00006  -0.00031   0.00031   0.00000   0.00358
   D26       -0.00499   0.00003   0.00007  -0.00005   0.00002  -0.00497
   D27        3.13612   0.00008  -0.00038   0.00056   0.00017   3.13629
   D28        0.74970   0.00010   0.00061  -0.00081  -0.00020   0.74950
   D29       -1.34532   0.00005   0.00054  -0.00070  -0.00016  -1.34548
   D30        2.89291  -0.00003   0.00067  -0.00088  -0.00021   2.89270
   D31       -1.33408   0.00010   0.00074  -0.00094  -0.00021  -1.33428
   D32        2.85409   0.00005   0.00066  -0.00083  -0.00017   2.85392
   D33        0.80914  -0.00002   0.00079  -0.00101  -0.00022   0.80892
   D34        2.78661   0.00009   0.00088  -0.00087   0.00000   2.78661
   D35        0.69159   0.00004   0.00080  -0.00076   0.00004   0.69163
   D36       -1.35337  -0.00003   0.00093  -0.00094  -0.00001  -1.35337
   D37        2.93810   0.00013   0.00228  -0.00158   0.00070   2.93880
   D38        0.81327   0.00003   0.00235  -0.00167   0.00068   0.81395
   D39       -1.20497  -0.00004   0.00245  -0.00190   0.00056  -1.20441
   D40       -1.20753   0.00013   0.00206  -0.00130   0.00075  -1.20678
   D41        2.95083   0.00003   0.00213  -0.00139   0.00073   2.95156
   D42        0.93259  -0.00004   0.00224  -0.00162   0.00061   0.93320
   D43        0.94955   0.00011   0.00196  -0.00135   0.00061   0.95016
   D44       -1.17527   0.00001   0.00203  -0.00145   0.00059  -1.17469
   D45        3.08968  -0.00007   0.00214  -0.00168   0.00046   3.09014
   D46        0.78400  -0.00004  -0.00091   0.00081  -0.00011   0.78389
   D47        2.91210   0.00000  -0.00113   0.00111  -0.00002   2.91208
   D48       -1.33159  -0.00003  -0.00122   0.00115  -0.00007  -1.33165
   D49       -1.32415  -0.00021  -0.00083   0.00051  -0.00032  -1.32447
   D50        0.80395  -0.00017  -0.00104   0.00081  -0.00023   0.80372
   D51        2.84345  -0.00019  -0.00113   0.00085  -0.00028   2.84318
   D52        2.78768   0.00020  -0.00085   0.00082  -0.00003   2.78764
   D53       -1.36740   0.00024  -0.00107   0.00112   0.00005  -1.36735
   D54        0.67210   0.00021  -0.00116   0.00116   0.00000   0.67210
   D55        2.84204  -0.00009  -0.00012  -0.00001  -0.00013   2.84192
   D56       -0.38083  -0.00013   0.00068  -0.00097  -0.00029  -0.38112
   D57       -1.32619   0.00000  -0.00019   0.00010  -0.00009  -1.32628
   D58        1.73413  -0.00004   0.00061  -0.00086  -0.00025   1.73387
   D59        0.71254   0.00005  -0.00007  -0.00006  -0.00012   0.71241
   D60       -2.51033   0.00001   0.00073  -0.00102  -0.00029  -2.51062
   D61       -2.95512  -0.00024   0.00561  -0.00576  -0.00014  -2.95526
   D62        1.19872  -0.00015   0.00568  -0.00578  -0.00010   1.19862
   D63       -0.85603  -0.00014   0.00569  -0.00584  -0.00015  -0.85618
   D64       -0.84787  -0.00014   0.00547  -0.00562  -0.00015  -0.84802
   D65       -2.97721  -0.00005   0.00554  -0.00564  -0.00010  -2.97732
   D66        1.25122  -0.00004   0.00555  -0.00570  -0.00015   1.25107
   D67        1.20081  -0.00008   0.00556  -0.00560  -0.00004   1.20077
   D68       -0.92853   0.00002   0.00563  -0.00563   0.00000  -0.92853
   D69       -2.98328   0.00003   0.00564  -0.00569  -0.00005  -2.98333
   D70        3.13016   0.00001  -0.00212   0.00201  -0.00011   3.13005
   D71       -1.03599   0.00001  -0.00208   0.00196  -0.00013  -1.03612
   D72        1.01062   0.00002  -0.00216   0.00205  -0.00012   1.01050
   D73        1.01879   0.00002  -0.00200   0.00183  -0.00017   1.01862
   D74        3.13583   0.00002  -0.00197   0.00178  -0.00019   3.13564
   D75       -1.10074   0.00002  -0.00205   0.00187  -0.00018  -1.10092
   D76       -1.04268  -0.00002  -0.00181   0.00165  -0.00016  -1.04283
   D77        1.07436  -0.00002  -0.00177   0.00160  -0.00017   1.07419
   D78        3.12097  -0.00001  -0.00186   0.00169  -0.00017   3.12081
   D79       -0.13016  -0.00014  -0.00018   0.00071   0.00053  -0.12963
   D80        2.99209   0.00000  -0.00009   0.00050   0.00041   2.99250
   D81        3.09618  -0.00011  -0.00102   0.00174   0.00072   3.09690
   D82       -0.06475   0.00003  -0.00093   0.00152   0.00059  -0.06416
   D83        0.98233  -0.00002  -0.00107   0.00157   0.00050   0.98283
   D84       -1.20454  -0.00019  -0.00107   0.00154   0.00048  -1.20407
   D85        3.03625  -0.00012  -0.00083   0.00108   0.00025   3.03649
   D86       -2.14032  -0.00014  -0.00116   0.00179   0.00062  -2.13970
   D87        1.95599  -0.00032  -0.00116   0.00176   0.00060   1.95659
   D88       -0.08641  -0.00024  -0.00092   0.00129   0.00037  -0.08603
   D89        0.13828   0.00016  -0.00017  -0.00020  -0.00038   0.13790
   D90       -2.95354  -0.00013  -0.00020  -0.00014  -0.00035  -2.95389
   D91       -3.02058   0.00027  -0.00009  -0.00040  -0.00049  -3.02108
   D92        0.17078  -0.00002  -0.00012  -0.00034  -0.00046   0.17032
   D93       -1.98104   0.00009  -0.00041   0.00148   0.00107  -1.97997
   D94        1.18365   0.00008  -0.00043   0.00160   0.00117   1.18482
   D95        0.14799  -0.00002  -0.00047   0.00146   0.00100   0.14898
   D96       -2.97051  -0.00004  -0.00048   0.00158   0.00110  -2.96941
   D97        2.18623   0.00004  -0.00040   0.00145   0.00106   2.18728
   D98       -0.93227   0.00003  -0.00042   0.00157   0.00116  -0.93112
   D99        1.31411   0.00014  -0.00186   0.00176  -0.00009   1.31402
   D100      -2.86127   0.00010  -0.00193   0.00179  -0.00013  -2.86141
   D101      -0.81699   0.00009  -0.00196   0.00184  -0.00012  -0.81711
   D102      -2.79218  -0.00008  -0.00202   0.00224   0.00022  -2.79196
   D103      -0.68438  -0.00012  -0.00209   0.00227   0.00018  -0.68420
   D104       1.35990  -0.00012  -0.00212   0.00232   0.00019   1.36009
   D105      -0.74299   0.00000  -0.00200   0.00197  -0.00003  -0.74302
   D106       1.36481  -0.00004  -0.00207   0.00200  -0.00007   1.36474
   D107      -2.87410  -0.00005  -0.00211   0.00205  -0.00006  -2.87415
   D108       1.33622  -0.00037  -0.00283   0.00279  -0.00004   1.33618
   D109      -1.79395  -0.00024  -0.00311   0.00256  -0.00054  -1.79449
   D110      -0.86557  -0.00014  -0.00317   0.00315  -0.00002  -0.86559
   D111       2.28744  -0.00002  -0.00344   0.00292  -0.00052   2.28692
   D112      -2.90805  -0.00021  -0.00318   0.00349   0.00031  -2.90774
   D113       0.24496  -0.00008  -0.00346   0.00326  -0.00019   0.24477
   D114      -1.05313  -0.00001   0.00027  -0.00033  -0.00006  -1.05319
   D115       3.13606  -0.00001   0.00027  -0.00034  -0.00006   3.13600
   D116       1.04479  -0.00001   0.00027  -0.00034  -0.00007   1.04473
   D117       3.11927  -0.00001   0.00022  -0.00029  -0.00008   3.11919
   D118       1.02527  -0.00001   0.00022  -0.00030  -0.00008   1.02519
   D119      -1.06600  -0.00001   0.00022  -0.00030  -0.00008  -1.06608
   D120       1.07093   0.00004   0.00015  -0.00013   0.00001   1.07095
   D121      -1.02306   0.00003   0.00015  -0.00014   0.00001  -1.02305
   D122      -3.11434   0.00003   0.00015  -0.00014   0.00001  -3.11433
   D123      -1.01221   0.00007  -0.00311   0.00325   0.00014  -1.01207
   D124      -3.10535   0.00004  -0.00296   0.00307   0.00011  -3.10525
   D125       1.08374   0.00003  -0.00296   0.00306   0.00009   1.08384
   D126      -3.11052   0.00004  -0.00273   0.00291   0.00018  -3.11035
   D127       1.07952   0.00001  -0.00258   0.00272   0.00014   1.07966
   D128      -1.01457   0.00000  -0.00259   0.00271   0.00013  -1.01445
   D129       1.12283  -0.00004  -0.00278   0.00283   0.00005   1.12288
   D130      -0.97032  -0.00007  -0.00263   0.00264   0.00001  -0.97030
   D131      -3.06441  -0.00008  -0.00263   0.00263   0.00000  -3.06441
   D132      -3.07236   0.00024   0.00025  -0.00102  -0.00077  -3.07313
   D133       0.03667   0.00005   0.00107  -0.00161  -0.00054   0.03614
   D134       0.05787   0.00012   0.00052  -0.00079  -0.00027   0.05760
   D135      -3.11628  -0.00008   0.00135  -0.00139  -0.00004  -3.11632
   D136       3.11436  -0.00010  -0.00001   0.00086   0.00085   3.11521
   D137      -0.02499  -0.00009   0.00010   0.00055   0.00065  -0.02434
   D138      -0.01592   0.00002  -0.00028   0.00063   0.00035  -0.01556
   D139       3.12793   0.00003  -0.00018   0.00033   0.00015   3.12808
   D140      -3.11530  -0.00003  -0.00021   0.00041   0.00020  -3.11510
   D141       0.02936  -0.00003  -0.00043   0.00074   0.00031   0.02966
   D142       0.00341  -0.00002  -0.00020   0.00030   0.00010   0.00351
   D143      -3.13512  -0.00001  -0.00042   0.00063   0.00021  -3.13491
   D144       3.11900   0.00003   0.00019  -0.00035  -0.00016   3.11884
   D145      -0.02215   0.00002   0.00023  -0.00033  -0.00010  -0.02225
   D146       0.00016   0.00001   0.00017  -0.00023  -0.00006   0.00010
   D147      -3.14099   0.00000   0.00021  -0.00022   0.00000  -3.14099
   D148       3.08894  -0.00039   0.00021  -0.00024  -0.00004   3.08890
   D149      -0.06215  -0.00017  -0.00048   0.00045  -0.00003  -0.06219
   D150      -0.01962  -0.00020  -0.00062   0.00035  -0.00028  -0.01990
   D151       3.11247   0.00002  -0.00131   0.00104  -0.00027   3.11220
   D152      -0.02150  -0.00010   0.00000  -0.00013  -0.00013  -0.02164
   D153       3.13204  -0.00004  -0.00018  -0.00007  -0.00025   3.13179
   D154       3.11784  -0.00012  -0.00010   0.00018   0.00007   3.11791
   D155      -0.01180  -0.00006  -0.00029   0.00024  -0.00005  -0.01185
   D156      -0.00392   0.00001   0.00009  -0.00017  -0.00007  -0.00399
   D157       3.13667   0.00001   0.00002  -0.00010  -0.00008   3.13660
   D158       3.13462   0.00001   0.00031  -0.00049  -0.00018   3.13444
   D159      -0.00797   0.00001   0.00024  -0.00043  -0.00018  -0.00816
   D160      -0.00324   0.00001  -0.00003   0.00003   0.00000  -0.00324
   D161       3.13925   0.00000   0.00003   0.00002   0.00004   3.13930
   D162       3.13790   0.00001  -0.00007   0.00002  -0.00006   3.13785
   D163      -0.00279   0.00001  -0.00002   0.00000  -0.00002  -0.00280
   D164      -3.12657   0.00031  -0.00049   0.00074   0.00025  -3.12632
   D165       0.01672   0.00027  -0.00048   0.00081   0.00033   0.01705
   D166       0.02458   0.00008   0.00019   0.00005   0.00025   0.02483
   D167      -3.11531   0.00005   0.00021   0.00012   0.00032  -3.11499
   D168       0.01688   0.00006   0.00004  -0.00021  -0.00017   0.01671
   D169      -3.12640   0.00009   0.00003  -0.00027  -0.00024  -3.12664
   D170      -3.13662   0.00000   0.00023  -0.00027  -0.00005  -3.13667
   D171       0.00329   0.00003   0.00021  -0.00034  -0.00012   0.00317
   D172       0.00082   0.00000   0.00005  -0.00004   0.00001   0.00083
   D173      -3.14130   0.00001   0.00001   0.00003   0.00004  -3.14125
   D174      -3.13977   0.00000   0.00012  -0.00010   0.00002  -3.13976
   D175       0.00130   0.00001   0.00008  -0.00003   0.00005   0.00134
   D176       0.00275  -0.00001  -0.00008   0.00010   0.00002   0.00277
   D177      -3.13832  -0.00001  -0.00004   0.00003  -0.00001  -3.13833
   D178      -3.13975  -0.00001  -0.00014   0.00012  -0.00002  -3.13976
   D179       0.00237  -0.00001  -0.00010   0.00005  -0.00005   0.00232
   D180       3.10929   0.00020  -0.00004   0.00050   0.00046   3.10975
   D181      -0.03786   0.00012   0.00051   0.00002   0.00053  -0.03733
   D182      -0.00195   0.00005   0.00007  -0.00007  -0.00001  -0.00196
   D183       3.13409  -0.00003   0.00062  -0.00055   0.00006   3.13416
   D184       0.00161   0.00001   0.00041  -0.00042  -0.00001   0.00160
   D185       3.13737  -0.00009   0.00108  -0.00117  -0.00010   3.13727
   D186      -3.13440   0.00009  -0.00015   0.00007  -0.00008  -3.13448
   D187       0.00137  -0.00001   0.00052  -0.00069  -0.00018   0.00119
   D188      -0.00291  -0.00004  -0.00063   0.00066   0.00003  -0.00288
   D189       3.12755  -0.00005  -0.00184   0.00225   0.00040   3.12795
   D190      -3.13871   0.00006  -0.00129   0.00141   0.00012  -3.13858
   D191      -0.00824   0.00005  -0.00250   0.00300   0.00049  -0.00775
   D192       0.00476   0.00003   0.00041  -0.00045  -0.00004   0.00472
   D193      -3.13632  -0.00003   0.00088  -0.00108  -0.00020  -3.13652
   D194      -3.12557   0.00002   0.00166  -0.00204  -0.00040  -3.12597
   D195       0.01653  -0.00003   0.00213  -0.00268  -0.00056   0.01597
   D196       1.07419   0.00010  -0.02738   0.03749   0.01011   1.08430
   D197      -3.10434   0.00003  -0.02721   0.03761   0.01040  -3.09393
   D198      -1.00699  -0.00002  -0.02725   0.03814   0.01089  -0.99610
   D199      -2.07877   0.00010  -0.02863   0.03911   0.01048  -2.06829
   D200       0.02589   0.00003  -0.02846   0.03922   0.01077   0.03666
   D201       2.12323  -0.00002  -0.02850   0.03976   0.01126   2.13449
         Item               Value     Threshold  Converged?
 Maximum Force            0.000633     0.000450     NO 
 RMS     Force            0.000144     0.000300     YES
 Maximum Displacement     0.039082     0.001800     NO 
 RMS     Displacement     0.005075     0.001200     NO 
 Predicted change in Energy=-1.051620D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.593887   -2.746292   -1.343051
      2          9           0       -6.817847    1.461157   -1.207944
      3          9           0       -7.195689    0.332987    0.607765
      4          9           0       -5.848527    2.035499    0.645173
      5          8           0        4.260642    1.401369    0.459884
      6          8           0        2.339559   -1.643756   -1.684798
      7          8           0        4.951232    0.003617    1.954004
      8          8           0       -2.076312   -3.666868   -2.280888
      9          8           0       -0.518530   -1.934066   -1.770048
     10          7           0       -1.323755   -3.463501    0.066524
     11          7           0       -3.975277   -2.147066   -0.320968
     12          6           0        3.264918    1.794760   -0.506117
     13          6           0        3.006389    0.696013   -1.536523
     14          6           0        1.995906    2.140440    0.288967
     15          6           0        3.840027    3.044226   -1.190429
     16          6           0        2.917372   -0.661483   -0.924728
     17          6           0        3.465698   -0.942120    0.284314
     18          6           0        0.923151    2.839274   -0.520902
     19          6           0        3.390093   -2.249779    1.013330
     20          6           0        5.299079    2.912364   -1.571901
     21          6           0        4.234008    0.116692    0.956296
     22          6           0        3.923363   -3.419512    0.190202
     23          6           0        1.985238   -2.505902    1.482345
     24          6           0       -0.161800    3.371754    0.350914
     25          6           0        5.795613    4.162916   -2.251419
     26          6           0        5.429237   -3.417369    0.124284
     27          6           0        1.006060   -2.931755    0.582291
     28          6           0        1.647868   -2.305475    2.825464
     29          6           0       -1.454899    2.842876    0.284160
     30          6           0        0.098645    4.430937    1.229878
     31          6           0       -0.329969   -3.093892    0.999993
     32          6           0        0.338115   -2.512539    3.254261
     33          6           0       -0.655504   -2.894208    2.357396
     34          6           0       -2.473601    3.366541    1.080010
     35          6           0       -0.918777    4.950240    2.027382
     36          6           0       -2.207426    4.420293    1.952974
     37          6           0       -2.900868   -1.641617   -0.974346
     38          6           0       -2.829123   -0.299651   -1.381433
     39          6           0       -3.904323    0.553210   -1.107785
     40          6           0       -5.009327    0.033068   -0.436108
     41          6           0       -5.004238   -1.328813   -0.061870
     42          6           0       -6.190224    0.935463   -0.105395
     43          1           0        3.843115    0.677571   -2.289219
     44          1           0        2.061193    0.934901   -2.093265
     45          1           0        2.301884    2.796432    1.148833
     46          1           0        1.583023    1.192193    0.724326
     47          1           0        3.226923    3.249520   -2.107222
     48          1           0        3.724541    3.914459   -0.491595
     49          1           0        0.491296    2.127299   -1.274746
     50          1           0        1.370869    3.697384   -1.092668
     51          1           0        4.049156   -2.163038    1.932495
     52          1           0        5.906572    2.713280   -0.648472
     53          1           0        5.439381    2.033263   -2.254309
     54          1           0        3.571579   -4.376131    0.661239
     55          1           0        3.500108   -3.383270   -0.848394
     56          1           0        5.217347    4.364092   -3.185630
     57          1           0        6.873743    4.051601   -2.520801
     58          1           0        5.690654    5.046862   -1.576701
     59          1           0        1.555193   -1.273714   -2.129355
     60          1           0        5.802729   -2.459550   -0.312064
     61          1           0        5.785415   -4.261406   -0.514586
     62          1           0        5.872312   -3.533457    1.143098
     63          1           0        1.288443   -3.110114   -0.470301
     64          1           0        2.417377   -1.982060    3.543685
     65          1           0       -1.671930    2.005973   -0.397895
     66          1           0        1.113285    4.853192    1.288056
     67          1           0        0.080296   -2.362327    4.313927
     68          1           0       -1.686486   -3.038895    2.713706
     69          1           0       -3.490034    2.947011    1.017501
     70          1           0       -0.704779    5.780717    2.716461
     71          1           0       -3.010904    4.832684    2.580550
     72          1           0       -1.945093   -4.160938    0.415565
     73          1           0       -1.932757    0.073662   -1.904995
     74          1           0       -3.879987    1.612980   -1.409256
     75          1           0       -5.867422   -1.776398    0.468726
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980545      0.0540195      0.0414054
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2845.8594122966 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440851392553     A.U. after   12 cycles
             Convg  =    0.5226D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000119474    0.000174743   -0.000340478
      2        9           0.000110290   -0.000002383   -0.000043159
      3        9          -0.000061923    0.000246837    0.000025202
      4        9          -0.000019277   -0.000049985    0.000064522
      5        8           0.000148114   -0.000006682   -0.000218785
      6        8           0.000068726    0.000150226   -0.000050883
      7        8           0.000187486   -0.000013020   -0.000033380
      8        8          -0.000303146    0.000015084    0.000104314
      9        8           0.000281522    0.000089257    0.000064045
     10        7          -0.000384060   -0.000253536    0.000134592
     11        7           0.000257980   -0.000337074    0.000011172
     12        6          -0.000114706   -0.000187803    0.000268607
     13        6           0.000203060   -0.000035211   -0.000156685
     14        6          -0.000046953    0.000210223   -0.000021556
     15        6           0.000085229   -0.000040104   -0.000039440
     16        6          -0.000157177   -0.000443348    0.000119665
     17        6          -0.000019311    0.000338432   -0.000100365
     18        6           0.000098241    0.000097624   -0.000129986
     19        6          -0.000131943   -0.000458768    0.000294834
     20        6           0.000135061   -0.000026687    0.000064072
     21        6          -0.000355985   -0.000080566    0.000038358
     22        6           0.000160526    0.000420407   -0.000224712
     23        6           0.000008219    0.000014712   -0.000305295
     24        6           0.000252958    0.000176654   -0.000160276
     25        6           0.000021989    0.000024822    0.000011936
     26        6           0.000119567   -0.000047142   -0.000009319
     27        6           0.000340090   -0.000312606    0.000164677
     28        6          -0.000071977    0.000115799    0.000020299
     29        6          -0.000041844   -0.000031092    0.000126850
     30        6          -0.000066236   -0.000052625   -0.000007340
     31        6          -0.000141563    0.000383046   -0.000315029
     32        6           0.000182050   -0.000158847    0.000003580
     33        6          -0.000046346   -0.000127573    0.000121686
     34        6          -0.000073432    0.000129784   -0.000081045
     35        6          -0.000093936   -0.000021773    0.000037502
     36        6           0.000074673   -0.000020660   -0.000004224
     37        6          -0.000327191   -0.000327389    0.000013919
     38        6           0.000054516    0.000398777    0.000049698
     39        6           0.000293175   -0.000020658    0.000073248
     40        6          -0.000296045   -0.000244346   -0.000073747
     41        6           0.000106396    0.000289537    0.000047255
     42        6          -0.000042768    0.000088422   -0.000029268
     43        1           0.000038664    0.000023002    0.000055738
     44        1          -0.000062328    0.000066442    0.000120008
     45        1           0.000046284    0.000061007   -0.000110489
     46        1          -0.000045371   -0.000087467   -0.000050385
     47        1           0.000001574    0.000049246    0.000135413
     48        1           0.000045355    0.000098381   -0.000037406
     49        1          -0.000168843   -0.000024779    0.000120143
     50        1          -0.000095707   -0.000030299    0.000048733
     51        1           0.000016734    0.000102268   -0.000022901
     52        1           0.000028089    0.000018075   -0.000043659
     53        1          -0.000084263   -0.000003228    0.000036126
     54        1          -0.000197653   -0.000069868   -0.000097340
     55        1          -0.000004974   -0.000144898    0.000156648
     56        1          -0.000035097   -0.000009174    0.000035238
     57        1           0.000026101   -0.000040939   -0.000006224
     58        1          -0.000007106    0.000024469   -0.000038427
     59        1          -0.000018285   -0.000020118    0.000025566
     60        1          -0.000038291    0.000039108    0.000061028
     61        1          -0.000029368   -0.000034509    0.000030346
     62        1          -0.000050124   -0.000023943   -0.000023616
     63        1           0.000124590    0.000023954    0.000054660
     64        1           0.000016416   -0.000098440    0.000052050
     65        1           0.000013332   -0.000009901   -0.000052929
     66        1           0.000011797    0.000009736   -0.000001774
     67        1          -0.000021190    0.000076637    0.000021053
     68        1          -0.000005561    0.000121206   -0.000015653
     69        1           0.000102525   -0.000035944    0.000022986
     70        1           0.000018178    0.000006080   -0.000021266
     71        1          -0.000006728    0.000021518    0.000008790
     72        1           0.000130641    0.000002702   -0.000056257
     73        1           0.000056986   -0.000039520    0.000030673
     74        1          -0.000165859    0.000027260    0.000055464
     75        1          -0.000154041   -0.000162574   -0.000007399
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000458768 RMS     0.000141057

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000726501 RMS     0.000176307
 Search for a local minimum.
 Step number  43 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   39   40   41   42   43
 DE= -8.88D-07 DEPred=-1.05D-06 R= 8.44D-01
 SS=  1.41D+00  RLast= 2.67D-02 DXNew= 1.2068D+00 8.0247D-02
 Trust test= 8.44D-01 RLast= 2.67D-02 DXMaxT set to 7.18D-01
     Eigenvalues ---    0.00002   0.00152   0.00248   0.00253   0.00297
     Eigenvalues ---    0.00350   0.00387   0.00466   0.00476   0.00494
     Eigenvalues ---    0.00550   0.00677   0.00897   0.01125   0.01235
     Eigenvalues ---    0.01421   0.01463   0.01568   0.01581   0.01677
     Eigenvalues ---    0.01737   0.01776   0.01865   0.01965   0.02032
     Eigenvalues ---    0.02140   0.02155   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02158   0.02160   0.02166   0.02178
     Eigenvalues ---    0.02185   0.02215   0.02231   0.02270   0.02276
     Eigenvalues ---    0.02362   0.02403   0.02414   0.02799   0.03186
     Eigenvalues ---    0.03597   0.03689   0.03783   0.03800   0.04019
     Eigenvalues ---    0.04231   0.04555   0.04804   0.04878   0.04919
     Eigenvalues ---    0.04965   0.05128   0.05285   0.05515   0.05552
     Eigenvalues ---    0.05638   0.05656   0.05699   0.05721   0.05727
     Eigenvalues ---    0.05984   0.06549   0.07590   0.08140   0.08260
     Eigenvalues ---    0.08408   0.08561   0.08610   0.09244   0.09523
     Eigenvalues ---    0.09663   0.10076   0.10601   0.10656   0.11021
     Eigenvalues ---    0.12051   0.12134   0.12301   0.12363   0.12524
     Eigenvalues ---    0.12983   0.13780   0.15477   0.15825   0.15955
     Eigenvalues ---    0.15960   0.15987   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16007
     Eigenvalues ---    0.16011   0.16013   0.16057   0.16069   0.16143
     Eigenvalues ---    0.16348   0.16584   0.17629   0.18539   0.18957
     Eigenvalues ---    0.20415   0.21204   0.21507   0.21901   0.21993
     Eigenvalues ---    0.22047   0.22137   0.22254   0.22399   0.22505
     Eigenvalues ---    0.22770   0.23277   0.23472   0.23524   0.23578
     Eigenvalues ---    0.23784   0.24214   0.24414   0.24661   0.24722
     Eigenvalues ---    0.24943   0.25350   0.25511   0.25901   0.26214
     Eigenvalues ---    0.26986   0.28171   0.28745   0.28992   0.29250
     Eigenvalues ---    0.29554   0.29889   0.30125   0.30287   0.30462
     Eigenvalues ---    0.31660   0.31942   0.32388   0.32904   0.33218
     Eigenvalues ---    0.33545   0.33877   0.33919   0.33972   0.34049
     Eigenvalues ---    0.34059   0.34136   0.34167   0.34209   0.34248
     Eigenvalues ---    0.34262   0.34269   0.34274   0.34280   0.34287
     Eigenvalues ---    0.34343   0.34459   0.34590   0.34698   0.35006
     Eigenvalues ---    0.35175   0.35192   0.35222   0.35249   0.35273
     Eigenvalues ---    0.35279   0.35294   0.35383   0.35551   0.35620
     Eigenvalues ---    0.36132   0.36194   0.37144   0.38508   0.39057
     Eigenvalues ---    0.40431   0.41882   0.42389   0.42542   0.42883
     Eigenvalues ---    0.43893   0.45015   0.45720   0.45837   0.46281
     Eigenvalues ---    0.46474   0.46499   0.46568   0.46801   0.47486
     Eigenvalues ---    0.47656   0.48296   0.49137   0.50644   0.50955
     Eigenvalues ---    0.51623   0.52211   0.52690   0.52907   0.54369
     Eigenvalues ---    0.57463   0.62360   0.67292   0.70944   0.79155
     Eigenvalues ---    0.92005   0.95561   0.99207   2.398591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is   2.44D-05 Eigenvector:
                         D199      D201      D200      D196      D198
   1                    0.40368   0.40368   0.40161   0.39156   0.39156
                         D197       D23       D22       D21       D20
   1                    0.38949  -0.05629  -0.05502  -0.04531  -0.04405
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-9.68331409D-06.
 DIIS coeffs:      0.86689     -0.37014      0.00000      2.35451     -1.85126
 Iteration  1 RMS(Cart)=  0.01568206 RMS(Int)=  0.00025440
 Iteration  2 RMS(Cart)=  0.00027568 RMS(Int)=  0.00000190
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000190
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64544  -0.00026   0.00012   0.00024   0.00036   2.64579
    R2        2.67143  -0.00029  -0.00002   0.00047   0.00044   2.67187
    R3        3.03197  -0.00009   0.00003  -0.00029  -0.00027   3.03170
    R4        3.30807   0.00010  -0.00015  -0.00013  -0.00028   3.30779
    R5        2.59511   0.00006   0.00003   0.00001   0.00004   2.59515
    R6        2.59281  -0.00005  -0.00004  -0.00002  -0.00006   2.59275
    R7        2.59807   0.00007   0.00002  -0.00001   0.00002   2.59809
    R8        2.72499   0.00001   0.00019  -0.00021  -0.00002   2.72498
    R9        2.60311  -0.00001  -0.00001  -0.00009  -0.00010   2.60301
   R10        2.58860   0.00011  -0.00006   0.00015   0.00009   2.58869
   R11        1.84167  -0.00001   0.00005  -0.00006  -0.00001   1.84166
   R12        2.33182  -0.00012  -0.00003   0.00012   0.00009   2.33190
   R13        2.66952  -0.00033   0.00020  -0.00005   0.00015   2.66967
   R14        1.88434   0.00009  -0.00002  -0.00018  -0.00021   1.88414
   R15        2.56107   0.00014  -0.00023   0.00020  -0.00003   2.56105
   R16        2.53211  -0.00025   0.00010   0.00013   0.00023   2.53234
   R17        2.88814  -0.00022  -0.00019   0.00020   0.00001   2.88815
   R18        2.90431  -0.00041  -0.00003   0.00043   0.00039   2.90471
   R19        2.90317  -0.00026   0.00060  -0.00071  -0.00011   2.90307
   R20        2.81881  -0.00041   0.00015  -0.00014   0.00001   2.81882
   R21        2.12710  -0.00005   0.00003   0.00003   0.00005   2.12715
   R22        2.12157  -0.00014   0.00011  -0.00001   0.00009   2.12166
   R23        2.86283  -0.00009  -0.00022   0.00032   0.00010   2.86293
   R24        2.12400  -0.00013   0.00008  -0.00006   0.00002   2.12402
   R25        2.12052  -0.00010   0.00005  -0.00007  -0.00001   2.12051
   R26        2.86076  -0.00009   0.00028  -0.00038  -0.00011   2.86066
   R27        2.11999  -0.00013   0.00008  -0.00002   0.00006   2.12005
   R28        2.12038  -0.00011   0.00016  -0.00019  -0.00003   2.12035
   R29        2.56419  -0.00012   0.00010  -0.00020  -0.00009   2.56409
   R30        2.83279  -0.00020   0.00026  -0.00032  -0.00006   2.83273
   R31        2.77921  -0.00003  -0.00029   0.00035   0.00007   2.77928
   R32        2.81608  -0.00012   0.00010  -0.00017  -0.00008   2.81601
   R33        2.12263  -0.00020   0.00017  -0.00009   0.00008   2.12271
   R34        2.12434   0.00005  -0.00012   0.00026   0.00014   2.12448
   R35        2.88466   0.00017  -0.00050   0.00065   0.00015   2.88481
   R36        2.84037   0.00004   0.00017  -0.00035  -0.00018   2.84019
   R37        2.14361  -0.00001  -0.00004   0.00014   0.00009   2.14371
   R38        2.84852  -0.00001   0.00009  -0.00013  -0.00004   2.84848
   R39        2.12239  -0.00004   0.00005  -0.00006  -0.00001   2.12238
   R40        2.11968  -0.00005   0.00003   0.00001   0.00003   2.11971
   R41        2.84842  -0.00004   0.00013  -0.00012   0.00002   2.84843
   R42        2.12184  -0.00022   0.00021  -0.00016   0.00005   2.12189
   R43        2.12049  -0.00012   0.00010  -0.00001   0.00008   2.12057
   R44        2.63902   0.00006  -0.00005   0.00004  -0.00001   2.63901
   R45        2.64424   0.00015   0.00005  -0.00012  -0.00008   2.64416
   R46        2.64310  -0.00003   0.00009  -0.00002   0.00007   2.64317
   R47        2.64715   0.00005  -0.00001  -0.00008  -0.00009   2.64706
   R48        2.11076  -0.00004   0.00002   0.00000   0.00002   2.11078
   R49        2.11051  -0.00004   0.00002   0.00000   0.00002   2.11053
   R50        2.11077  -0.00004   0.00001   0.00000   0.00002   2.11078
   R51        2.11051  -0.00002  -0.00001   0.00003   0.00002   2.11053
   R52        2.11059  -0.00005   0.00004  -0.00002   0.00002   2.11061
   R53        2.11090  -0.00001  -0.00001   0.00001   0.00000   2.11090
   R54        2.66293  -0.00043   0.00030  -0.00027   0.00003   2.66296
   R55        2.08685  -0.00006   0.00004  -0.00007  -0.00003   2.08682
   R56        2.63357   0.00001  -0.00002  -0.00005  -0.00007   2.63350
   R57        2.08092   0.00001   0.00000   0.00002   0.00001   2.08093
   R58        2.63571  -0.00008   0.00011  -0.00018  -0.00007   2.63564
   R59        2.08102   0.00003   0.00000  -0.00010  -0.00010   2.08092
   R60        2.63265   0.00001   0.00005  -0.00002   0.00003   2.63268
   R61        2.07971  -0.00001   0.00002  -0.00002  -0.00001   2.07971
   R62        2.66471   0.00007  -0.00008  -0.00001  -0.00009   2.66462
   R63        2.63026  -0.00020   0.00016  -0.00014   0.00002   2.63028
   R64        2.08035  -0.00001   0.00001  -0.00002  -0.00001   2.08035
   R65        2.07940  -0.00006   0.00004  -0.00002   0.00002   2.07942
   R66        2.63433   0.00003   0.00005  -0.00008  -0.00002   2.63430
   R67        2.08132   0.00011  -0.00009   0.00012   0.00003   2.08135
   R68        2.63683   0.00009   0.00001  -0.00005  -0.00005   2.63678
   R69        2.07897  -0.00003   0.00004  -0.00004   0.00000   2.07897
   R70        2.07826  -0.00001   0.00002  -0.00002   0.00000   2.07826
   R71        2.65353  -0.00030   0.00021  -0.00007   0.00015   2.65367
   R72        2.64448   0.00003  -0.00017   0.00000  -0.00018   2.64430
   R73        2.08466  -0.00007   0.00004  -0.00001   0.00002   2.08469
   R74        2.63394  -0.00021   0.00010   0.00018   0.00028   2.63422
   R75        2.08264   0.00004   0.00003  -0.00004   0.00000   2.08263
   R76        2.66900  -0.00004  -0.00015  -0.00010  -0.00024   2.66876
   R77        2.87723  -0.00026   0.00003   0.00002   0.00004   2.87727
   R78        2.09321  -0.00012   0.00001   0.00002   0.00003   2.09324
    A1        2.02374  -0.00015   0.00018  -0.00013   0.00005   2.02379
    A2        1.93117   0.00014  -0.00012   0.00014   0.00002   1.93119
    A3        1.87421   0.00065  -0.00054   0.00059   0.00005   1.87427
    A4        1.97591   0.00006   0.00027  -0.00082  -0.00054   1.97537
    A5        1.84314  -0.00015   0.00012  -0.00007   0.00006   1.84319
    A6        1.79543  -0.00058   0.00001   0.00045   0.00046   1.79589
    A7        2.07429   0.00000   0.00002   0.00071   0.00071   2.07500
    A8        1.89687  -0.00006   0.00035  -0.00042  -0.00007   1.89679
    A9        2.19200  -0.00055   0.00007  -0.00142  -0.00135   2.19065
   A10        2.11212   0.00020  -0.00003   0.00131   0.00128   2.11340
   A11        1.97148   0.00032  -0.00016   0.00050   0.00034   1.97182
   A12        2.06491  -0.00010  -0.00009   0.00016   0.00008   2.06499
   A13        1.95231   0.00016   0.00000   0.00045   0.00045   1.95276
   A14        1.85976   0.00023  -0.00028   0.00011  -0.00017   1.85959
   A15        1.83566  -0.00019   0.00068  -0.00127  -0.00059   1.83507
   A16        1.95068  -0.00059   0.00004   0.00004   0.00008   1.95076
   A17        1.92592   0.00016  -0.00016   0.00022   0.00007   1.92599
   A18        1.93543   0.00027  -0.00026   0.00039   0.00013   1.93556
   A19        1.96908  -0.00025   0.00024   0.00014   0.00036   1.96944
   A20        1.91439   0.00016  -0.00017   0.00023   0.00006   1.91445
   A21        1.90052  -0.00001  -0.00015   0.00021   0.00007   1.90059
   A22        1.87939   0.00010   0.00017  -0.00040  -0.00023   1.87916
   A23        1.92495   0.00001   0.00003  -0.00014  -0.00011   1.92484
   A24        1.87309  -0.00001  -0.00014  -0.00005  -0.00019   1.87290
   A25        1.99532  -0.00038  -0.00013   0.00021   0.00009   1.99541
   A26        1.87786   0.00022  -0.00014   0.00024   0.00009   1.87795
   A27        1.89068   0.00003  -0.00004  -0.00001  -0.00005   1.89063
   A28        1.90976   0.00017  -0.00001  -0.00006  -0.00007   1.90970
   A29        1.91417   0.00003   0.00027  -0.00031  -0.00004   1.91414
   A30        1.87188  -0.00005   0.00005  -0.00008  -0.00003   1.87184
   A31        1.98471  -0.00002   0.00029  -0.00029   0.00000   1.98471
   A32        1.88416  -0.00003  -0.00012   0.00015   0.00003   1.88419
   A33        1.89106  -0.00001   0.00027  -0.00044  -0.00017   1.89089
   A34        1.91425   0.00005  -0.00039   0.00050   0.00011   1.91436
   A35        1.90043   0.00000   0.00018  -0.00032  -0.00015   1.90028
   A36        1.88683   0.00000  -0.00025   0.00044   0.00018   1.88701
   A37        2.03777  -0.00004   0.00018  -0.00032  -0.00014   2.03763
   A38        2.11361  -0.00018   0.00007   0.00005   0.00013   2.11374
   A39        2.12887   0.00022  -0.00017   0.00014  -0.00003   2.12884
   A40        2.20602  -0.00066   0.00003  -0.00001   0.00002   2.20604
   A41        2.05933   0.00004   0.00007  -0.00009  -0.00003   2.05930
   A42        2.01769   0.00063  -0.00009   0.00010   0.00000   2.01769
   A43        1.94725   0.00010   0.00018   0.00043   0.00061   1.94786
   A44        1.91626  -0.00009   0.00006  -0.00006   0.00000   1.91626
   A45        1.91984  -0.00004  -0.00012   0.00017   0.00005   1.91989
   A46        1.91687  -0.00010   0.00001  -0.00019  -0.00018   1.91669
   A47        1.89100   0.00008   0.00006  -0.00044  -0.00038   1.89063
   A48        1.87090   0.00005  -0.00021   0.00007  -0.00014   1.87076
   A49        1.96990  -0.00022   0.00062  -0.00084  -0.00021   1.96969
   A50        1.92574  -0.00054  -0.00059   0.00069   0.00009   1.92583
   A51        1.87345   0.00037  -0.00020   0.00013  -0.00007   1.87338
   A52        1.94357   0.00063  -0.00005   0.00021   0.00016   1.94373
   A53        1.86770  -0.00015   0.00020  -0.00004   0.00016   1.86786
   A54        1.87887  -0.00008   0.00001  -0.00015  -0.00014   1.87874
   A55        1.93779  -0.00004   0.00008  -0.00014  -0.00006   1.93773
   A56        1.90665   0.00001   0.00012  -0.00018  -0.00006   1.90658
   A57        1.91997   0.00006  -0.00030   0.00038   0.00008   1.92005
   A58        1.91721   0.00002  -0.00006   0.00007   0.00001   1.91722
   A59        1.91213  -0.00002   0.00004  -0.00013  -0.00010   1.91204
   A60        1.86882  -0.00003   0.00013   0.00001   0.00014   1.86895
   A61        1.94507   0.00026  -0.00031   0.00017  -0.00013   1.94495
   A62        2.11398  -0.00023   0.00012   0.00017   0.00028   2.11426
   A63        2.22322  -0.00002   0.00020  -0.00034  -0.00014   2.22308
   A64        1.95142  -0.00009   0.00030  -0.00041  -0.00011   1.95131
   A65        1.89357   0.00009  -0.00043   0.00080   0.00036   1.89393
   A66        1.92045  -0.00011   0.00041  -0.00031   0.00010   1.92055
   A67        1.90981  -0.00003   0.00014  -0.00015  -0.00001   1.90980
   A68        1.91379   0.00014  -0.00032   0.00021  -0.00011   1.91368
   A69        1.87300   0.00001  -0.00010  -0.00013  -0.00024   1.87277
   A70        2.10157   0.00040  -0.00028  -0.00011  -0.00039   2.10118
   A71        2.09493  -0.00034   0.00012   0.00021   0.00033   2.09526
   A72        2.08663  -0.00007   0.00016  -0.00010   0.00005   2.08669
   A73        2.10606  -0.00006  -0.00022  -0.00018  -0.00040   2.10566
   A74        2.09659   0.00004   0.00022   0.00021   0.00044   2.09703
   A75        2.08031   0.00002  -0.00001  -0.00004  -0.00005   2.08026
   A76        1.93470   0.00003  -0.00005   0.00002  -0.00003   1.93467
   A77        1.92200   0.00002  -0.00003   0.00001  -0.00002   1.92198
   A78        1.93188   0.00003  -0.00005   0.00006   0.00001   1.93189
   A79        1.89229  -0.00002   0.00003  -0.00001   0.00002   1.89231
   A80        1.89024  -0.00003   0.00007  -0.00004   0.00002   1.89027
   A81        1.89156  -0.00002   0.00004  -0.00004   0.00000   1.89156
   A82        1.93094   0.00007  -0.00015   0.00014   0.00000   1.93093
   A83        1.92042   0.00002  -0.00008   0.00010   0.00002   1.92044
   A84        1.93504   0.00003   0.00000  -0.00005  -0.00005   1.93499
   A85        1.89439  -0.00003  -0.00002   0.00006   0.00004   1.89443
   A86        1.88896  -0.00008   0.00026  -0.00022   0.00003   1.88900
   A87        1.89303  -0.00002   0.00000  -0.00004  -0.00004   1.89299
   A88        2.10461  -0.00005  -0.00008  -0.00002  -0.00010   2.10450
   A89        2.07633   0.00013  -0.00028   0.00039   0.00011   2.07644
   A90        2.10179  -0.00008   0.00036  -0.00041  -0.00005   2.10174
   A91        2.09514   0.00005  -0.00012   0.00016   0.00004   2.09518
   A92        2.09398   0.00007  -0.00018   0.00012  -0.00007   2.09391
   A93        2.09406  -0.00012   0.00030  -0.00028   0.00003   2.09409
   A94        2.10139   0.00004   0.00003   0.00002   0.00005   2.10144
   A95        2.09339  -0.00002   0.00003  -0.00008  -0.00004   2.09335
   A96        2.08839  -0.00002  -0.00006   0.00005  -0.00001   2.08839
   A97        2.10048  -0.00003  -0.00002   0.00001  -0.00001   2.10047
   A98        2.08828   0.00001   0.00004   0.00005   0.00009   2.08837
   A99        2.09443   0.00003  -0.00001  -0.00007  -0.00008   2.09435
   A100       2.09580   0.00017  -0.00001  -0.00036  -0.00038   2.09542
   A101       2.10684  -0.00031   0.00009   0.00020   0.00029   2.10713
   A102       2.08051   0.00014  -0.00008   0.00017   0.00009   2.08060
   A103       2.10993  -0.00011   0.00004  -0.00007  -0.00003   2.10990
   A104       2.08977   0.00001   0.00016  -0.00015   0.00001   2.08978
   A105       2.08342   0.00010  -0.00020   0.00022   0.00002   2.08344
   A106       2.08783   0.00002   0.00007  -0.00008  -0.00002   2.08781
   A107       2.10527  -0.00004   0.00007  -0.00009  -0.00002   2.10525
   A108       2.09008   0.00002  -0.00014   0.00017   0.00004   2.09012
   A109       2.09632  -0.00002  -0.00004   0.00003  -0.00001   2.09631
   A110       2.09283   0.00004  -0.00008  -0.00007  -0.00016   2.09267
   A111       2.09403  -0.00002   0.00012   0.00005   0.00017   2.09421
   A112       2.09713  -0.00002   0.00007  -0.00002   0.00005   2.09717
   A113       2.09196   0.00002  -0.00005   0.00000  -0.00004   2.09191
   A114       2.09410   0.00001  -0.00002   0.00002   0.00000   2.09410
   A115       2.09073   0.00002  -0.00002  -0.00001  -0.00003   2.09070
   A116       2.09589   0.00000   0.00001   0.00000   0.00000   2.09590
   A117       2.09656  -0.00001   0.00001   0.00001   0.00003   2.09659
   A118       2.04663   0.00036   0.00011  -0.00043  -0.00032   2.04631
   A119       2.09887  -0.00037  -0.00021   0.00055   0.00034   2.09921
   A120       2.13732   0.00002   0.00010  -0.00012  -0.00002   2.13730
   A121       2.07887   0.00006  -0.00004  -0.00001  -0.00005   2.07882
   A122       2.09730   0.00000   0.00003  -0.00032  -0.00029   2.09701
   A123       2.10700  -0.00006   0.00001   0.00033   0.00034   2.10733
   A124       2.06681  -0.00009  -0.00006   0.00011   0.00006   2.06687
   A125       2.11249  -0.00007   0.00016   0.00011   0.00027   2.11276
   A126       2.10386   0.00016  -0.00010  -0.00022  -0.00033   2.10354
   A127       2.07678   0.00004   0.00006  -0.00003   0.00003   2.07681
   A128       2.09253   0.00053  -0.00017  -0.00060  -0.00077   2.09175
   A129       2.11383  -0.00057   0.00011   0.00065   0.00076   2.11459
   A130       2.14167   0.00007   0.00002  -0.00012  -0.00010   2.14157
   A131       2.03118   0.00014  -0.00024   0.00006  -0.00018   2.03100
   A132       2.11034  -0.00021   0.00022   0.00005   0.00027   2.11061
   A133       1.82397   0.00013  -0.00001  -0.00017  -0.00018   1.82379
   A134       1.81894   0.00003  -0.00003   0.00013   0.00010   1.81904
   A135       1.98992   0.00012   0.00008  -0.00026  -0.00018   1.98974
   A136       1.82317   0.00012   0.00011  -0.00006   0.00005   1.82323
   A137       2.00537  -0.00050   0.00001   0.00010   0.00011   2.00548
   A138       1.98235   0.00014  -0.00016   0.00025   0.00009   1.98244
    D1        2.59973   0.00022  -0.00158   0.00546   0.00388   2.60361
    D2       -0.68341   0.00000  -0.00273   0.00918   0.00646  -0.67695
    D3        0.29413   0.00025  -0.00197   0.00625   0.00428   0.29841
    D4       -2.98901   0.00003  -0.00312   0.00997   0.00686  -2.98216
    D5       -1.68623   0.00073  -0.00224   0.00643   0.00419  -1.68204
    D6        1.31382   0.00051  -0.00339   0.01015   0.00677   1.32058
    D7        1.16824   0.00010  -0.00014  -0.00356  -0.00370   1.16454
    D8       -1.94498  -0.00008  -0.00008  -0.00356  -0.00364  -1.94862
    D9       -2.94547   0.00020  -0.00015  -0.00343  -0.00358  -2.94905
   D10        0.22449   0.00002  -0.00009  -0.00343  -0.00352   0.22097
   D11       -0.86995  -0.00005   0.00021  -0.00417  -0.00396  -0.87391
   D12        2.30001  -0.00023   0.00027  -0.00417  -0.00390   2.29611
   D13       -0.72139   0.00001   0.00033   0.00336   0.00369  -0.71770
   D14        1.41519  -0.00047   0.00019   0.00376   0.00395   1.41914
   D15       -2.81232  -0.00015   0.00010   0.00364   0.00373  -2.80858
   D16       -2.90010   0.00001  -0.00013  -0.00313  -0.00326  -2.90336
   D17        0.28401  -0.00030  -0.00026  -0.00316  -0.00342   0.28059
   D18       -0.73269  -0.00002   0.00410  -0.00873  -0.00463  -0.73733
   D19        2.48958  -0.00001   0.00293  -0.00698  -0.00405   2.48552
   D20       -0.88809   0.00025   0.00137  -0.01052  -0.00916  -0.89724
   D21        2.26314  -0.00007   0.00185  -0.01135  -0.00950   2.25364
   D22        2.38519   0.00046   0.00242  -0.01405  -0.01163   2.37356
   D23       -0.74676   0.00014   0.00291  -0.01488  -0.01197  -0.75874
   D24       -3.10897  -0.00025   0.00033   0.00067   0.00100  -3.10797
   D25        0.00358  -0.00008   0.00026   0.00068   0.00095   0.00452
   D26       -0.00497   0.00002  -0.00022  -0.00044  -0.00067  -0.00564
   D27        3.13629   0.00009  -0.00061   0.00072   0.00011   3.13639
   D28        0.74950   0.00014  -0.00037  -0.00107  -0.00144   0.74806
   D29       -1.34548   0.00006  -0.00062  -0.00081  -0.00143  -1.34692
   D30        2.89270  -0.00002  -0.00028  -0.00100  -0.00128   2.89142
   D31       -1.33428   0.00014  -0.00003  -0.00155  -0.00158  -1.33587
   D32        2.85392   0.00006  -0.00029  -0.00129  -0.00158   2.85234
   D33        0.80892  -0.00001   0.00005  -0.00148  -0.00143   0.80749
   D34        2.78661   0.00010   0.00038  -0.00224  -0.00186   2.78475
   D35        0.69163   0.00002   0.00012  -0.00198  -0.00185   0.68978
   D36       -1.35337  -0.00005   0.00047  -0.00217  -0.00170  -1.35507
   D37        2.93880   0.00017   0.00008  -0.00412  -0.00403   2.93477
   D38        0.81395   0.00004   0.00028  -0.00435  -0.00407   0.80988
   D39       -1.20441  -0.00003   0.00032  -0.00438  -0.00405  -1.20846
   D40       -1.20678   0.00016  -0.00008  -0.00346  -0.00354  -1.21031
   D41        2.95156   0.00003   0.00012  -0.00370  -0.00358   2.94798
   D42        0.93320  -0.00004   0.00016  -0.00372  -0.00357   0.92964
   D43        0.95016   0.00013  -0.00043  -0.00287  -0.00330   0.94686
   D44       -1.17469   0.00000  -0.00024  -0.00310  -0.00334  -1.17803
   D45        3.09014  -0.00007  -0.00020  -0.00313  -0.00332   3.08681
   D46        0.78389  -0.00006   0.00152  -0.00015   0.00136   0.78525
   D47        2.91208  -0.00003   0.00113   0.00041   0.00153   2.91361
   D48       -1.33165  -0.00004   0.00091   0.00076   0.00167  -1.32998
   D49       -1.32447  -0.00022   0.00120  -0.00006   0.00115  -1.32332
   D50        0.80372  -0.00019   0.00081   0.00050   0.00132   0.80504
   D51        2.84318  -0.00021   0.00059   0.00086   0.00146   2.84464
   D52        2.78764   0.00024   0.00144  -0.00053   0.00090   2.78855
   D53       -1.36735   0.00027   0.00105   0.00002   0.00107  -1.36628
   D54        0.67210   0.00025   0.00083   0.00038   0.00121   0.67332
   D55        2.84192  -0.00013  -0.00075   0.00021  -0.00053   2.84139
   D56       -0.38112  -0.00016   0.00045  -0.00156  -0.00111  -0.38222
   D57       -1.32628  -0.00002  -0.00069   0.00031  -0.00038  -1.32666
   D58        1.73387  -0.00005   0.00050  -0.00146  -0.00095   1.73292
   D59        0.71241   0.00004  -0.00074  -0.00006  -0.00079   0.71162
   D60       -2.51062   0.00001   0.00045  -0.00183  -0.00137  -2.51199
   D61       -2.95526  -0.00031   0.00292  -0.00957  -0.00664  -2.96191
   D62        1.19862  -0.00019   0.00275  -0.00958  -0.00683   1.19179
   D63       -0.85618  -0.00017   0.00304  -0.00973  -0.00669  -0.86286
   D64       -0.84802  -0.00017   0.00265  -0.00916  -0.00652  -0.85453
   D65       -2.97732  -0.00004   0.00247  -0.00917  -0.00670  -2.98402
   D66        1.25107  -0.00002   0.00276  -0.00932  -0.00656   1.24451
   D67        1.20077  -0.00011   0.00286  -0.00947  -0.00662   1.19416
   D68       -0.92853   0.00001   0.00268  -0.00948  -0.00680  -0.93533
   D69       -2.98333   0.00004   0.00297  -0.00963  -0.00666  -2.98998
   D70        3.13005   0.00001  -0.00135   0.00371   0.00236   3.13240
   D71       -1.03612   0.00001  -0.00130   0.00359   0.00229  -1.03382
   D72        1.01050   0.00001  -0.00125   0.00372   0.00247   1.01297
   D73        1.01862   0.00002  -0.00111   0.00335   0.00223   1.02085
   D74        3.13564   0.00002  -0.00106   0.00323   0.00217   3.13781
   D75       -1.10092   0.00003  -0.00101   0.00335   0.00234  -1.09858
   D76       -1.04283  -0.00002  -0.00069   0.00272   0.00203  -1.04080
   D77        1.07419  -0.00001  -0.00063   0.00260   0.00197   1.07616
   D78        3.12081  -0.00001  -0.00058   0.00272   0.00214   3.12295
   D79       -0.12963  -0.00019   0.00062   0.00060   0.00122  -0.12841
   D80        2.99250  -0.00001   0.00078   0.00009   0.00087   2.99336
   D81        3.09690  -0.00017  -0.00062   0.00246   0.00183   3.09874
   D82       -0.06416   0.00001  -0.00047   0.00195   0.00148  -0.06268
   D83        0.98283  -0.00004  -0.00090   0.00134   0.00044   0.98327
   D84       -1.20407  -0.00029  -0.00084   0.00116   0.00032  -1.20375
   D85        3.03649  -0.00011  -0.00042   0.00089   0.00047   3.03696
   D86       -2.13970  -0.00022  -0.00105   0.00184   0.00079  -2.13891
   D87        1.95659  -0.00046  -0.00099   0.00166   0.00066   1.95726
   D88       -0.08603  -0.00029  -0.00057   0.00139   0.00082  -0.08522
   D89        0.13790   0.00022   0.00033   0.00048   0.00081   0.13871
   D90       -2.95389  -0.00015   0.00019   0.00043   0.00062  -2.95327
   D91       -3.02108   0.00037   0.00047   0.00003   0.00049  -3.02058
   D92        0.17032   0.00000   0.00033  -0.00002   0.00031   0.17063
   D93       -1.97997   0.00010  -0.00411   0.00047  -0.00365  -1.98361
   D94        1.18482   0.00008  -0.00363   0.00062  -0.00301   1.18182
   D95        0.14898  -0.00002  -0.00391   0.00055  -0.00336   0.14563
   D96       -2.96941  -0.00004  -0.00342   0.00071  -0.00271  -2.97213
   D97        2.18728   0.00003  -0.00412   0.00028  -0.00384   2.18344
   D98       -0.93112   0.00001  -0.00363   0.00043  -0.00320  -0.93432
   D99        1.31402   0.00023   0.00105   0.00309   0.00414   1.31816
   D100      -2.86141   0.00019   0.00113   0.00317   0.00430  -2.85710
   D101      -0.81711   0.00019   0.00098   0.00331   0.00429  -0.81282
   D102      -2.79196  -0.00017   0.00071   0.00352   0.00423  -2.78773
   D103      -0.68420  -0.00020   0.00078   0.00361   0.00439  -0.67981
   D104       1.36009  -0.00021   0.00063   0.00374   0.00437   1.36447
   D105      -0.74302  -0.00001   0.00082   0.00343   0.00425  -0.73878
   D106       1.36474  -0.00005   0.00089   0.00351   0.00441   1.36914
   D107      -2.87415  -0.00005   0.00075   0.00365   0.00439  -2.86976
   D108       1.33618  -0.00045  -0.00115   0.00458   0.00343   1.33961
   D109      -1.79449  -0.00024  -0.00102   0.00528   0.00426  -1.79023
   D110      -0.86559  -0.00022  -0.00148   0.00500   0.00352  -0.86207
   D111       2.28692  -0.00001  -0.00135   0.00570   0.00435   2.29127
   D112      -2.90774  -0.00034  -0.00171   0.00502   0.00332  -2.90442
   D113       0.24477  -0.00013  -0.00157   0.00572   0.00415   0.24892
   D114      -1.05319   0.00000  -0.00006  -0.00079  -0.00086  -1.05404
   D115       3.13600  -0.00001  -0.00005  -0.00080  -0.00085   3.13515
   D116       1.04473  -0.00001  -0.00004  -0.00080  -0.00084   1.04388
   D117       3.11919   0.00000  -0.00022  -0.00052  -0.00075   3.11845
   D118       1.02519  -0.00001  -0.00021  -0.00053  -0.00074   1.02446
   D119      -1.06608  -0.00001  -0.00020  -0.00053  -0.00073  -1.06682
   D120       1.07095   0.00003  -0.00036  -0.00050  -0.00086   1.07008
   D121      -1.02305   0.00003  -0.00034  -0.00051  -0.00085  -1.02391
   D122      -3.11433   0.00003  -0.00034  -0.00051  -0.00085  -3.11518
   D123      -1.01207   0.00007  -0.00129   0.00516   0.00387  -1.00819
   D124      -3.10525   0.00004  -0.00111   0.00492   0.00381  -3.10143
   D125       1.08384   0.00003  -0.00106   0.00494   0.00388   1.08771
   D126      -3.11035   0.00003  -0.00103   0.00452   0.00349  -3.10686
   D127       1.07966   0.00001  -0.00085   0.00429   0.00343   1.08309
   D128      -1.01445   0.00000  -0.00080   0.00430   0.00350  -1.01095
   D129       1.12288  -0.00004  -0.00079   0.00464   0.00385   1.12673
   D130      -0.97030  -0.00007  -0.00062   0.00441   0.00379  -0.96651
   D131      -3.06441  -0.00008  -0.00057   0.00442   0.00385  -3.06055
   D132      -3.07313   0.00041   0.00085  -0.00040   0.00045  -3.07269
   D133       0.03614   0.00009   0.00086  -0.00172  -0.00086   0.03528
   D134       0.05760   0.00020   0.00072  -0.00110  -0.00038   0.05722
   D135      -3.11632  -0.00012   0.00073  -0.00242  -0.00169  -3.11801
   D136       3.11521  -0.00022  -0.00097   0.00000  -0.00097   3.11424
   D137      -0.02434  -0.00017  -0.00088  -0.00018  -0.00106  -0.02540
   D138      -0.01556  -0.00001  -0.00084   0.00070  -0.00014  -0.01570
   D139       3.12808   0.00004  -0.00075   0.00051  -0.00024   3.12784
   D140      -3.11510  -0.00004   0.00053   0.00065   0.00118  -3.11392
   D141       0.02966  -0.00004   0.00047   0.00104   0.00151   0.03117
   D142       0.00351  -0.00002   0.00005   0.00050   0.00055   0.00406
   D143      -3.13491  -0.00002  -0.00001   0.00089   0.00088  -3.13403
   D144       3.11884   0.00003  -0.00043  -0.00054  -0.00098   3.11786
   D145      -0.02225   0.00002  -0.00028  -0.00058  -0.00087  -0.02311
   D146       0.00010   0.00001   0.00005  -0.00039  -0.00034  -0.00024
   D147      -3.14099   0.00000   0.00020  -0.00042  -0.00023  -3.14121
   D148       3.08890  -0.00055   0.00036   0.00003   0.00039   3.08929
   D149      -0.06219  -0.00024  -0.00012   0.00085   0.00073  -0.06146
   D150      -0.01990  -0.00024   0.00035   0.00136   0.00171  -0.01819
   D151       3.11220   0.00007  -0.00012   0.00217   0.00205   3.11425
   D152      -0.02164  -0.00013   0.00036  -0.00006   0.00030  -0.02133
   D153       3.13179  -0.00002   0.00046   0.00029   0.00076   3.13255
   D154       3.11791  -0.00018   0.00027   0.00013   0.00040   3.11831
   D155      -0.01185  -0.00007   0.00038   0.00048   0.00085  -0.01100
   D156      -0.00399   0.00001  -0.00008  -0.00025  -0.00033  -0.00432
   D157       3.13660   0.00001  -0.00015  -0.00015  -0.00031   3.13629
   D158       3.13444   0.00001  -0.00001  -0.00064  -0.00066   3.13378
   D159      -0.00816   0.00001  -0.00009  -0.00054  -0.00064  -0.00879
   D160      -0.00324   0.00000  -0.00013   0.00003  -0.00009  -0.00333
   D161       3.13930   0.00000  -0.00005  -0.00002  -0.00007   3.13923
   D162       3.13785   0.00002  -0.00027   0.00007  -0.00021   3.13764
   D163      -0.00280   0.00001  -0.00020   0.00002  -0.00018  -0.00299
   D164      -3.12632   0.00041  -0.00084   0.00061  -0.00023  -3.12654
   D165       0.01705   0.00035  -0.00106   0.00057  -0.00049   0.01656
   D166       0.02483   0.00010  -0.00036  -0.00021  -0.00056   0.02427
   D167      -3.11499   0.00003  -0.00058  -0.00025  -0.00083  -3.11582
   D168       0.01671   0.00009   0.00024  -0.00019   0.00006   0.01677
   D169      -3.12664   0.00015   0.00046  -0.00014   0.00032  -3.12632
   D170      -3.13667  -0.00002   0.00014  -0.00054  -0.00040  -3.13707
   D171       0.00317   0.00004   0.00036  -0.00049  -0.00014   0.00303
   D172       0.00083   0.00001   0.00000  -0.00011  -0.00011   0.00072
   D173      -3.14125   0.00001  -0.00009  -0.00003  -0.00012  -3.14137
   D174      -3.13976   0.00000   0.00008  -0.00021  -0.00013  -3.13989
   D175       0.00134   0.00001  -0.00001  -0.00013  -0.00014   0.00120
   D176       0.00277  -0.00001   0.00010   0.00022   0.00032   0.00309
   D177      -3.13833  -0.00001   0.00019   0.00014   0.00033  -3.13800
   D178      -3.13976   0.00000   0.00003   0.00027   0.00029  -3.13947
   D179       0.00232  -0.00001   0.00012   0.00019   0.00031   0.00263
   D180       3.10975   0.00026  -0.00042   0.00015  -0.00027   3.10947
   D181      -0.03733   0.00015   0.00015  -0.00081  -0.00066  -0.03799
   D182      -0.00196   0.00006  -0.00035   0.00015  -0.00020  -0.00216
   D183       3.13416  -0.00004   0.00021  -0.00080  -0.00059   3.13356
   D184       0.00160   0.00000   0.00039  -0.00120  -0.00082   0.00078
   D185       3.13727  -0.00011   0.00053  -0.00227  -0.00174   3.13553
   D186      -3.13448   0.00011  -0.00018  -0.00024  -0.00042  -3.13490
   D187       0.00119  -0.00001  -0.00003  -0.00131  -0.00134  -0.00015
   D188      -0.00288  -0.00005  -0.00035   0.00142   0.00108  -0.00180
   D189       3.12795  -0.00006  -0.00092   0.00398   0.00305   3.13100
   D190      -3.13858   0.00006  -0.00049   0.00248   0.00199  -3.13659
   D191      -0.00775   0.00005  -0.00107   0.00504   0.00397  -0.00379
   D192       0.00472   0.00004   0.00027  -0.00062  -0.00035   0.00438
   D193      -3.13652  -0.00003   0.00068  -0.00184  -0.00115  -3.13767
   D194      -3.12597   0.00005   0.00087  -0.00320  -0.00234  -3.12831
   D195       0.01597  -0.00003   0.00128  -0.00442  -0.00315   0.01283
   D196       1.08430   0.00016  -0.00751   0.06395   0.05644   1.14074
   D197      -3.09393   0.00005  -0.00744   0.06359   0.05615  -3.03779
   D198      -0.99610  -0.00007  -0.00741   0.06379   0.05638  -0.93972
   D199      -2.06829   0.00016  -0.00810   0.06656   0.05846  -2.00983
   D200       0.03666   0.00004  -0.00804   0.06620   0.05816   0.09482
   D201       2.13449  -0.00008  -0.00800   0.06640   0.05839   2.19288
         Item               Value     Threshold  Converged?
 Maximum Force            0.000727     0.000450     NO 
 RMS     Force            0.000176     0.000300     YES
 Maximum Displacement     0.152238     0.001800     NO 
 RMS     Displacement     0.015705     0.001200     NO 
 Predicted change in Energy=-7.498295D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.602136   -2.740709   -1.345028
      2          9           0       -6.864042    1.412651   -1.202297
      3          9           0       -7.174853    0.353863    0.666927
      4          9           0       -5.848193    2.071426    0.597153
      5          8           0        4.267273    1.391156    0.464611
      6          8           0        2.335670   -1.645606   -1.683361
      7          8           0        4.952257   -0.010448    1.957553
      8          8           0       -2.085627   -3.658010   -2.285802
      9          8           0       -0.526131   -1.927749   -1.769763
     10          7           0       -1.331081   -3.462804    0.061711
     11          7           0       -3.984253   -2.144626   -0.323838
     12          6           0        3.276284    1.788852   -0.504475
     13          6           0        3.014064    0.690748   -1.534644
     14          6           0        2.007130    2.142686    0.287192
     15          6           0        3.860748    3.034248   -1.188152
     16          6           0        2.917648   -0.666183   -0.922705
     17          6           0        3.463895   -0.949462    0.286606
     18          6           0        0.942380    2.851433   -0.524721
     19          6           0        3.382993   -2.257218    1.014810
     20          6           0        5.319577    2.892782   -1.566804
     21          6           0        4.235797    0.106113    0.959641
     22          6           0        3.913457   -3.428152    0.191432
     23          6           0        1.976867   -2.508898    1.482111
     24          6           0       -0.146317    3.382779    0.343039
     25          6           0        5.826292    4.141080   -2.242895
     26          6           0        5.419608   -3.434033    0.132217
     27          6           0        0.998600   -2.934905    0.581146
     28          6           0        1.637043   -2.303328    2.823792
     29          6           0       -1.441973    2.862353    0.260490
     30          6           0        0.112736    4.432697    1.233377
     31          6           0       -0.338712   -3.092493    0.996525
     32          6           0        0.325781   -2.505281    3.250290
     33          6           0       -0.666837   -2.887239    2.352424
     34          6           0       -2.464575    3.385690    1.051473
     35          6           0       -0.908616    4.951497    2.026197
     36          6           0       -2.199812    4.430400    1.935641
     37          6           0       -2.908068   -1.636439   -0.972118
     38          6           0       -2.834031   -0.292000   -1.370816
     39          6           0       -3.908814    0.560238   -1.094084
     40          6           0       -5.016281    0.036906   -0.428662
     41          6           0       -5.013337   -1.327042   -0.062500
     42          6           0       -6.198033    0.938550   -0.098850
     43          1           0        3.851782    0.667862   -2.286156
     44          1           0        2.070876    0.933816   -2.093078
     45          1           0        2.315159    2.794519    1.149499
     46          1           0        1.585549    1.196721    0.719150
     47          1           0        3.250613    3.243292   -2.106116
     48          1           0        3.749804    3.905293   -0.489620
     49          1           0        0.512553    2.146403   -1.286272
     50          1           0        1.397200    3.711639   -1.087806
     51          1           0        4.041218   -2.173091    1.934879
     52          1           0        5.923645    2.687740   -0.642438
     53          1           0        5.455163    2.014062   -2.250682
     54          1           0        3.554390   -4.384063    0.658453
     55          1           0        3.495139   -3.387340   -0.849041
     56          1           0        5.251962    4.347566   -3.178387
     57          1           0        6.904415    4.023012   -2.509459
     58          1           0        5.725333    5.024631   -1.567035
     59          1           0        1.551236   -1.272721   -2.125399
     60          1           0        5.800373   -2.475690   -0.296664
     61          1           0        5.773964   -4.276216   -0.510118
     62          1           0        5.857419   -3.558749    1.152287
     63          1           0        1.282447   -3.115812   -0.470603
     64          1           0        2.405925   -1.979970    3.542721
     65          1           0       -1.657829    2.032190   -0.430036
     66          1           0        1.129345    4.848211    1.304268
     67          1           0        0.065878   -2.350327    4.308761
     68          1           0       -1.699119   -3.027569    2.706746
     69          1           0       -3.482930    2.972935    0.976149
     70          1           0       -0.695652    5.774634    2.724345
     71          1           0       -3.006404    4.842631    2.559315
     72          1           0       -1.948565   -4.165222    0.407275
     73          1           0       -1.935904    0.083340   -1.889919
     74          1           0       -3.882351    1.622243   -1.387395
     75          1           0       -5.877838   -1.777089    0.463887
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981107      0.0539150      0.0413289
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2845.0072578119 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440858575492     A.U. after   14 cycles
             Convg  =    0.3605D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000061832    0.000217916   -0.000483670
      2        9           0.000125811    0.000000103   -0.000027554
      3        9          -0.000038424    0.000302369    0.000048226
      4        9          -0.000003855   -0.000053449    0.000059327
      5        8           0.000208404    0.000075553   -0.000152947
      6        8           0.000107420    0.000183106   -0.000017398
      7        8           0.000228524   -0.000050630   -0.000070754
      8        8          -0.000379661   -0.000004855    0.000165974
      9        8           0.000386976    0.000104453    0.000091170
     10        7          -0.000440985   -0.000262757    0.000134436
     11        7           0.000279854   -0.000393497   -0.000000875
     12        6          -0.000040700   -0.000227659    0.000336672
     13        6           0.000249713   -0.000079472   -0.000155572
     14        6          -0.000048113    0.000235481   -0.000084231
     15        6           0.000139287   -0.000128411   -0.000097728
     16        6          -0.000174939   -0.000485657    0.000121025
     17        6          -0.000065958    0.000310198   -0.000107723
     18        6           0.000031863    0.000159583   -0.000177966
     19        6          -0.000169094   -0.000371465    0.000371068
     20        6           0.000116378   -0.000000817    0.000035934
     21        6          -0.000400891   -0.000063607    0.000042712
     22        6           0.000164736    0.000419050   -0.000241226
     23        6           0.000014957   -0.000035066   -0.000401223
     24        6           0.000289327    0.000214029   -0.000158262
     25        6           0.000000477    0.000019288   -0.000004902
     26        6           0.000116842   -0.000048865   -0.000012973
     27        6           0.000362381   -0.000392204    0.000164947
     28        6          -0.000110230    0.000165947    0.000049221
     29        6          -0.000051488   -0.000013168    0.000140681
     30        6          -0.000091389   -0.000060336   -0.000004226
     31        6          -0.000132695    0.000408964   -0.000324331
     32        6           0.000208556   -0.000203728    0.000015138
     33        6          -0.000019926   -0.000118079    0.000124477
     34        6          -0.000042849    0.000136899   -0.000086655
     35        6          -0.000109181   -0.000023252    0.000048932
     36        6           0.000087357   -0.000040248    0.000006379
     37        6          -0.000272282   -0.000388540    0.000054618
     38        6           0.000043480    0.000470298    0.000089373
     39        6           0.000382028    0.000006749    0.000112184
     40        6          -0.000435417   -0.000308134   -0.000145794
     41        6           0.000114041    0.000365666    0.000063428
     42        6          -0.000065927    0.000093096   -0.000036634
     43        1           0.000039335    0.000015195    0.000067374
     44        1          -0.000083553    0.000073636    0.000142040
     45        1           0.000048958    0.000065781   -0.000135357
     46        1          -0.000052056   -0.000083583   -0.000060935
     47        1          -0.000001922    0.000045156    0.000164484
     48        1           0.000045753    0.000071839   -0.000036946
     49        1          -0.000193226   -0.000017648    0.000133696
     50        1          -0.000103146    0.000015674    0.000070152
     51        1           0.000032694    0.000118307   -0.000043328
     52        1           0.000010224    0.000025564   -0.000046747
     53        1          -0.000088885   -0.000004535    0.000047653
     54        1          -0.000218227   -0.000094517   -0.000087098
     55        1          -0.000013252   -0.000164017    0.000181214
     56        1          -0.000039327   -0.000009550    0.000041632
     57        1           0.000029776   -0.000047006   -0.000008291
     58        1          -0.000008207    0.000029213   -0.000043087
     59        1          -0.000015202   -0.000037937    0.000013952
     60        1          -0.000034237    0.000046855    0.000062507
     61        1          -0.000030464   -0.000037748    0.000036387
     62        1          -0.000055772   -0.000031687   -0.000025321
     63        1           0.000120503    0.000060300    0.000047034
     64        1           0.000010636   -0.000108236    0.000052020
     65        1           0.000017930   -0.000016765   -0.000072169
     66        1           0.000008498    0.000011044   -0.000006588
     67        1          -0.000014183    0.000092958    0.000029090
     68        1          -0.000003912    0.000139870   -0.000013895
     69        1           0.000106114   -0.000043892    0.000021891
     70        1           0.000017077    0.000001546   -0.000023493
     71        1          -0.000006585    0.000021686    0.000012089
     72        1           0.000172776   -0.000052809   -0.000052526
     73        1           0.000067113   -0.000056756    0.000016601
     74        1          -0.000208552    0.000027091    0.000049153
     75        1          -0.000182921   -0.000189881   -0.000016465
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000485657 RMS     0.000161742

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000863297 RMS     0.000211991
 Search for a local minimum.
 Step number  44 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   41   42   43   44
 DE= -7.18D-06 DEPred=-7.50D-06 R= 9.58D-01
 SS=  1.41D+00  RLast= 1.47D-01 DXNew= 1.2068D+00 4.4210D-01
 Trust test= 9.58D-01 RLast= 1.47D-01 DXMaxT set to 7.18D-01
     Eigenvalues ---    0.00005   0.00132   0.00248   0.00249   0.00277
     Eigenvalues ---    0.00350   0.00386   0.00464   0.00478   0.00495
     Eigenvalues ---    0.00529   0.00675   0.00890   0.01124   0.01237
     Eigenvalues ---    0.01416   0.01462   0.01562   0.01581   0.01671
     Eigenvalues ---    0.01734   0.01766   0.01866   0.01958   0.02032
     Eigenvalues ---    0.02138   0.02153   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02158   0.02159   0.02166   0.02172
     Eigenvalues ---    0.02184   0.02215   0.02231   0.02269   0.02278
     Eigenvalues ---    0.02361   0.02374   0.02412   0.02788   0.03174
     Eigenvalues ---    0.03591   0.03689   0.03782   0.03799   0.04020
     Eigenvalues ---    0.04254   0.04571   0.04804   0.04880   0.04917
     Eigenvalues ---    0.04963   0.05123   0.05306   0.05511   0.05545
     Eigenvalues ---    0.05635   0.05656   0.05698   0.05713   0.05727
     Eigenvalues ---    0.05981   0.06543   0.07591   0.08137   0.08247
     Eigenvalues ---    0.08418   0.08561   0.08617   0.09267   0.09534
     Eigenvalues ---    0.09651   0.10089   0.10609   0.10634   0.11004
     Eigenvalues ---    0.12047   0.12141   0.12298   0.12352   0.12495
     Eigenvalues ---    0.12996   0.13717   0.15467   0.15778   0.15953
     Eigenvalues ---    0.15955   0.15984   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16007
     Eigenvalues ---    0.16011   0.16014   0.16055   0.16059   0.16156
     Eigenvalues ---    0.16357   0.16402   0.17618   0.18457   0.18873
     Eigenvalues ---    0.20398   0.21203   0.21510   0.21903   0.21993
     Eigenvalues ---    0.22041   0.22136   0.22261   0.22440   0.22582
     Eigenvalues ---    0.22781   0.23277   0.23517   0.23537   0.23592
     Eigenvalues ---    0.23776   0.24364   0.24444   0.24673   0.24725
     Eigenvalues ---    0.24910   0.25273   0.25509   0.25889   0.26189
     Eigenvalues ---    0.27041   0.28204   0.28740   0.29222   0.29540
     Eigenvalues ---    0.29664   0.30069   0.30206   0.30384   0.31129
     Eigenvalues ---    0.31659   0.31958   0.32604   0.32836   0.33333
     Eigenvalues ---    0.33548   0.33882   0.33928   0.33996   0.34049
     Eigenvalues ---    0.34081   0.34140   0.34191   0.34211   0.34247
     Eigenvalues ---    0.34261   0.34268   0.34277   0.34282   0.34286
     Eigenvalues ---    0.34344   0.34446   0.34589   0.34802   0.34943
     Eigenvalues ---    0.35177   0.35192   0.35228   0.35256   0.35271
     Eigenvalues ---    0.35274   0.35284   0.35522   0.35610   0.35618
     Eigenvalues ---    0.35999   0.36192   0.37181   0.38423   0.38840
     Eigenvalues ---    0.40245   0.42018   0.42361   0.42528   0.42891
     Eigenvalues ---    0.43885   0.45090   0.45709   0.45823   0.46237
     Eigenvalues ---    0.46476   0.46500   0.46571   0.46826   0.47444
     Eigenvalues ---    0.47497   0.48215   0.49506   0.50595   0.50833
     Eigenvalues ---    0.51616   0.52123   0.52480   0.52955   0.54375
     Eigenvalues ---    0.56882   0.61967   0.67180   0.70981   0.78991
     Eigenvalues ---    0.90782   0.95455   0.98978   3.044671000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is   5.22D-05 Eigenvector:
                         D199      D201      D200      D196      D198
   1                    0.40454   0.40342   0.40166   0.39290   0.39178
                         D197       D23       D22       D21       D20
   1                    0.39002  -0.05053  -0.04922  -0.04055  -0.03923
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-1.19735876D-05.
 DIIS coeffs:      2.01054      0.38299     -6.28622      9.43587     -4.54317
 Iteration  1 RMS(Cart)=  0.01072261 RMS(Int)=  0.00012788
 Iteration  2 RMS(Cart)=  0.00013932 RMS(Int)=  0.00000332
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000332
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64579  -0.00036  -0.00076   0.00043  -0.00033   2.64547
    R2        2.67187  -0.00040  -0.00065   0.00038  -0.00027   2.67160
    R3        3.03170  -0.00011   0.00040  -0.00033   0.00007   3.03177
    R4        3.30779   0.00010   0.00062  -0.00026   0.00036   3.30815
    R5        2.59515   0.00006  -0.00003   0.00000  -0.00003   2.59512
    R6        2.59275  -0.00002   0.00000   0.00002   0.00001   2.59276
    R7        2.59809   0.00006  -0.00005   0.00006   0.00000   2.59810
    R8        2.72498   0.00009  -0.00022   0.00017  -0.00005   2.72492
    R9        2.60301  -0.00004   0.00013  -0.00013   0.00000   2.60301
   R10        2.58869   0.00013   0.00002   0.00029   0.00031   2.58900
   R11        1.84166   0.00001  -0.00001  -0.00003  -0.00004   1.84162
   R12        2.33190  -0.00018  -0.00001  -0.00010  -0.00010   2.33180
   R13        2.66967  -0.00036  -0.00043   0.00028  -0.00015   2.66952
   R14        1.88414   0.00012   0.00029  -0.00009   0.00020   1.88433
   R15        2.56105   0.00010   0.00024   0.00011   0.00035   2.56140
   R16        2.53234  -0.00034  -0.00041  -0.00013  -0.00054   2.53180
   R17        2.88815  -0.00029   0.00027  -0.00017   0.00009   2.88825
   R18        2.90471  -0.00061  -0.00053  -0.00025  -0.00077   2.90393
   R19        2.90307  -0.00018  -0.00050   0.00060   0.00010   2.90317
   R20        2.81882  -0.00046  -0.00010  -0.00005  -0.00015   2.81867
   R21        2.12715  -0.00006  -0.00007   0.00001  -0.00007   2.12708
   R22        2.12166  -0.00017  -0.00022  -0.00007  -0.00028   2.12138
   R23        2.86293  -0.00021   0.00008  -0.00014  -0.00006   2.86287
   R24        2.12402  -0.00015  -0.00012  -0.00007  -0.00019   2.12384
   R25        2.12051  -0.00011  -0.00004  -0.00010  -0.00014   2.12037
   R26        2.86066  -0.00001  -0.00012   0.00022   0.00010   2.86076
   R27        2.12005  -0.00016  -0.00015  -0.00005  -0.00020   2.11985
   R28        2.12035  -0.00009  -0.00010  -0.00002  -0.00012   2.12023
   R29        2.56409  -0.00015   0.00005   0.00009   0.00015   2.56424
   R30        2.83273  -0.00021   0.00006  -0.00024  -0.00019   2.83254
   R31        2.77928  -0.00009   0.00042  -0.00007   0.00036   2.77963
   R32        2.81601  -0.00011  -0.00011  -0.00006  -0.00017   2.81584
   R33        2.12271  -0.00022  -0.00026  -0.00018  -0.00044   2.12227
   R34        2.12448   0.00003  -0.00011   0.00021   0.00010   2.12457
   R35        2.88481   0.00011   0.00026   0.00034   0.00059   2.88540
   R36        2.84019   0.00004   0.00015  -0.00026  -0.00011   2.84008
   R37        2.14371  -0.00003  -0.00009   0.00009   0.00000   2.14371
   R38        2.84848   0.00002  -0.00002   0.00008   0.00005   2.84853
   R39        2.12238  -0.00003  -0.00003   0.00002  -0.00001   2.12237
   R40        2.11971  -0.00006  -0.00007   0.00002  -0.00005   2.11966
   R41        2.84843  -0.00004  -0.00017   0.00012  -0.00005   2.84838
   R42        2.12189  -0.00024  -0.00025  -0.00022  -0.00047   2.12142
   R43        2.12057  -0.00015  -0.00020  -0.00003  -0.00024   2.12034
   R44        2.63901   0.00007   0.00011  -0.00002   0.00009   2.63910
   R45        2.64416   0.00018   0.00010   0.00006   0.00015   2.64431
   R46        2.64317  -0.00001  -0.00025   0.00003  -0.00023   2.64295
   R47        2.64706   0.00008   0.00007   0.00011   0.00018   2.64724
   R48        2.11078  -0.00005  -0.00004   0.00000  -0.00004   2.11074
   R49        2.11053  -0.00005  -0.00005   0.00000  -0.00005   2.11048
   R50        2.11078  -0.00004  -0.00004   0.00000  -0.00004   2.11075
   R51        2.11053  -0.00003  -0.00003   0.00005   0.00001   2.11055
   R52        2.11061  -0.00005  -0.00005  -0.00003  -0.00008   2.11053
   R53        2.11090  -0.00001   0.00001   0.00003   0.00004   2.11094
   R54        2.66296  -0.00045  -0.00034  -0.00011  -0.00046   2.66250
   R55        2.08682  -0.00004   0.00000  -0.00008  -0.00008   2.08674
   R56        2.63350   0.00005   0.00016   0.00011   0.00027   2.63378
   R57        2.08093   0.00002   0.00000   0.00005   0.00005   2.08098
   R58        2.63564  -0.00006  -0.00003  -0.00001  -0.00004   2.63561
   R59        2.08092   0.00004   0.00009   0.00000   0.00009   2.08102
   R60        2.63268   0.00003  -0.00010   0.00004  -0.00006   2.63262
   R61        2.07971  -0.00001  -0.00002  -0.00001  -0.00003   2.07968
   R62        2.66462   0.00008   0.00022   0.00017   0.00039   2.66501
   R63        2.63028  -0.00019  -0.00019  -0.00001  -0.00020   2.63008
   R64        2.08035   0.00000   0.00000   0.00000   0.00000   2.08035
   R65        2.07942  -0.00006  -0.00007  -0.00001  -0.00009   2.07934
   R66        2.63430   0.00005  -0.00003   0.00002  -0.00001   2.63430
   R67        2.08135   0.00011   0.00003   0.00009   0.00013   2.08148
   R68        2.63678   0.00011   0.00005   0.00003   0.00008   2.63686
   R69        2.07897  -0.00002  -0.00004  -0.00002  -0.00006   2.07891
   R70        2.07826  -0.00001  -0.00001   0.00000  -0.00002   2.07825
   R71        2.65367  -0.00034  -0.00046  -0.00011  -0.00057   2.65311
   R72        2.64430   0.00002   0.00035   0.00009   0.00044   2.64474
   R73        2.08469  -0.00008  -0.00006  -0.00004  -0.00010   2.08459
   R74        2.63422  -0.00028  -0.00048   0.00000  -0.00048   2.63373
   R75        2.08263   0.00007  -0.00011  -0.00003  -0.00013   2.08250
   R76        2.66876  -0.00003   0.00039   0.00007   0.00046   2.66921
   R77        2.87727  -0.00030  -0.00014   0.00003  -0.00011   2.87717
   R78        2.09324  -0.00015   0.00000  -0.00006  -0.00006   2.09318
    A1        2.02379  -0.00018  -0.00023   0.00005  -0.00017   2.02362
    A2        1.93119   0.00017   0.00016  -0.00020  -0.00004   1.93115
    A3        1.87427   0.00078   0.00043   0.00043   0.00086   1.87513
    A4        1.97537   0.00010   0.00040  -0.00039   0.00002   1.97538
    A5        1.84319  -0.00015   0.00001  -0.00002  -0.00002   1.84318
    A6        1.79589  -0.00076  -0.00086   0.00022  -0.00064   1.79525
    A7        2.07500   0.00001  -0.00072   0.00021  -0.00055   2.07445
    A8        1.89679  -0.00008  -0.00033   0.00038   0.00004   1.89684
    A9        2.19065  -0.00065   0.00156  -0.00087   0.00069   2.19134
   A10        2.11340   0.00022  -0.00163   0.00061  -0.00102   2.11238
   A11        1.97182   0.00039  -0.00023   0.00045   0.00022   1.97204
   A12        2.06499  -0.00014   0.00007   0.00000   0.00007   2.06505
   A13        1.95276   0.00017  -0.00042   0.00009  -0.00034   1.95242
   A14        1.85959   0.00026   0.00042  -0.00010   0.00032   1.85991
   A15        1.83507  -0.00016  -0.00008   0.00080   0.00072   1.83579
   A16        1.95076  -0.00068  -0.00013  -0.00062  -0.00074   1.95002
   A17        1.92599   0.00018   0.00016  -0.00005   0.00011   1.92610
   A18        1.93556   0.00026   0.00006  -0.00005   0.00001   1.93556
   A19        1.96944  -0.00028  -0.00056  -0.00002  -0.00060   1.96884
   A20        1.91445   0.00017   0.00011   0.00000   0.00010   1.91456
   A21        1.90059  -0.00002   0.00011  -0.00002   0.00010   1.90068
   A22        1.87916   0.00013  -0.00003   0.00003   0.00001   1.87917
   A23        1.92484   0.00002   0.00016  -0.00013   0.00003   1.92487
   A24        1.87290  -0.00001   0.00027   0.00015   0.00041   1.87331
   A25        1.99541  -0.00057  -0.00005  -0.00049  -0.00053   1.99487
   A26        1.87795   0.00028   0.00007   0.00014   0.00021   1.87817
   A27        1.89063   0.00007   0.00007   0.00040   0.00046   1.89110
   A28        1.90970   0.00022   0.00007  -0.00021  -0.00015   1.90955
   A29        1.91414   0.00008  -0.00017   0.00003  -0.00014   1.91399
   A30        1.87184  -0.00007   0.00002   0.00018   0.00020   1.87204
   A31        1.98471   0.00004  -0.00028   0.00049   0.00021   1.98492
   A32        1.88419  -0.00005   0.00012  -0.00036  -0.00025   1.88394
   A33        1.89089  -0.00002  -0.00015   0.00015   0.00000   1.89089
   A34        1.91436   0.00004   0.00028  -0.00015   0.00013   1.91449
   A35        1.90028   0.00000  -0.00002  -0.00001  -0.00003   1.90025
   A36        1.88701   0.00000   0.00007  -0.00014  -0.00007   1.88694
   A37        2.03763  -0.00001  -0.00020  -0.00017  -0.00036   2.03727
   A38        2.11374  -0.00024  -0.00005  -0.00010  -0.00015   2.11359
   A39        2.12884   0.00025   0.00021   0.00024   0.00045   2.12929
   A40        2.20604  -0.00086   0.00005  -0.00006  -0.00001   2.20603
   A41        2.05930   0.00007  -0.00008  -0.00003  -0.00011   2.05919
   A42        2.01769   0.00080   0.00002   0.00009   0.00012   2.01781
   A43        1.94786   0.00010  -0.00093  -0.00019  -0.00112   1.94674
   A44        1.91626  -0.00009  -0.00002   0.00015   0.00013   1.91639
   A45        1.91989  -0.00008   0.00014  -0.00048  -0.00033   1.91956
   A46        1.91669  -0.00010   0.00012   0.00031   0.00043   1.91711
   A47        1.89063   0.00013   0.00033   0.00009   0.00042   1.89105
   A48        1.87076   0.00005   0.00041   0.00013   0.00054   1.87130
   A49        1.96969  -0.00022  -0.00035  -0.00088  -0.00123   1.96846
   A50        1.92583  -0.00071   0.00086   0.00055   0.00141   1.92724
   A51        1.87338   0.00046   0.00025   0.00031   0.00056   1.87394
   A52        1.94373   0.00074  -0.00026  -0.00003  -0.00028   1.94345
   A53        1.86786  -0.00020  -0.00054  -0.00001  -0.00055   1.86731
   A54        1.87874  -0.00006   0.00001   0.00010   0.00012   1.87885
   A55        1.93773  -0.00003  -0.00001   0.00000  -0.00001   1.93772
   A56        1.90658   0.00002  -0.00008   0.00030   0.00022   1.90680
   A57        1.92005   0.00005   0.00023   0.00008   0.00031   1.92036
   A58        1.91722   0.00001   0.00005  -0.00011  -0.00006   1.91717
   A59        1.91204  -0.00002   0.00009  -0.00023  -0.00014   1.91189
   A60        1.86895  -0.00003  -0.00028  -0.00004  -0.00033   1.86862
   A61        1.94495   0.00028   0.00034   0.00031   0.00066   1.94560
   A62        2.11426  -0.00027  -0.00032  -0.00009  -0.00043   2.11383
   A63        2.22308   0.00001  -0.00003  -0.00022  -0.00024   2.22284
   A64        1.95131  -0.00009  -0.00015  -0.00032  -0.00046   1.95085
   A65        1.89393   0.00008  -0.00016   0.00043   0.00027   1.89420
   A66        1.92055  -0.00012  -0.00048  -0.00052  -0.00099   1.91956
   A67        1.90980  -0.00002  -0.00010   0.00003  -0.00007   1.90973
   A68        1.91368   0.00015   0.00046   0.00041   0.00087   1.91455
   A69        1.87277   0.00001   0.00045  -0.00003   0.00042   1.87319
   A70        2.10118   0.00041   0.00085  -0.00006   0.00079   2.10197
   A71        2.09526  -0.00036  -0.00058   0.00018  -0.00040   2.09485
   A72        2.08669  -0.00005  -0.00026  -0.00012  -0.00037   2.08631
   A73        2.10566  -0.00006   0.00065   0.00028   0.00092   2.10658
   A74        2.09703   0.00003  -0.00073  -0.00026  -0.00099   2.09603
   A75        2.08026   0.00002   0.00010  -0.00001   0.00009   2.08035
   A76        1.93467   0.00003   0.00008   0.00003   0.00011   1.93478
   A77        1.92198   0.00002   0.00005   0.00007   0.00011   1.92210
   A78        1.93189   0.00003   0.00002   0.00009   0.00011   1.93200
   A79        1.89231  -0.00003  -0.00004  -0.00004  -0.00008   1.89223
   A80        1.89027  -0.00004  -0.00008  -0.00008  -0.00016   1.89011
   A81        1.89156  -0.00003  -0.00003  -0.00008  -0.00011   1.89145
   A82        1.93093   0.00008   0.00012   0.00020   0.00032   1.93125
   A83        1.92044   0.00003   0.00004   0.00016   0.00020   1.92064
   A84        1.93499   0.00003   0.00004   0.00002   0.00006   1.93505
   A85        1.89443  -0.00003  -0.00002   0.00000  -0.00002   1.89442
   A86        1.88900  -0.00008  -0.00025  -0.00033  -0.00058   1.88841
   A87        1.89299  -0.00002   0.00006  -0.00007  -0.00001   1.89298
   A88        2.10450  -0.00007   0.00022   0.00010   0.00032   2.10483
   A89        2.07644   0.00012   0.00016   0.00017   0.00033   2.07677
   A90        2.10174  -0.00006  -0.00032  -0.00030  -0.00062   2.10113
   A91        2.09518   0.00004   0.00008   0.00010   0.00019   2.09537
   A92        2.09391   0.00007   0.00028   0.00015   0.00042   2.09434
   A93        2.09409  -0.00011  -0.00036  -0.00025  -0.00061   2.09348
   A94        2.10144   0.00004  -0.00007  -0.00008  -0.00015   2.10130
   A95        2.09335  -0.00002   0.00004   0.00003   0.00007   2.09342
   A96        2.08839  -0.00002   0.00003   0.00005   0.00008   2.08847
   A97        2.10047  -0.00004   0.00000   0.00007   0.00007   2.10054
   A98        2.08837   0.00000  -0.00015  -0.00004  -0.00020   2.08817
   A99        2.09435   0.00003   0.00015  -0.00002   0.00013   2.09448
   A100       2.09542   0.00020   0.00038  -0.00023   0.00015   2.09557
   A101       2.10713  -0.00035  -0.00037   0.00022  -0.00015   2.10698
   A102       2.08060   0.00016  -0.00001   0.00002   0.00001   2.08061
   A103       2.10990  -0.00012   0.00001  -0.00006  -0.00005   2.10984
   A104       2.08978   0.00001  -0.00017  -0.00014  -0.00031   2.08947
   A105       2.08344   0.00011   0.00017   0.00020   0.00037   2.08381
   A106       2.08781   0.00003  -0.00006  -0.00004  -0.00010   2.08771
   A107       2.10525  -0.00004  -0.00006  -0.00009  -0.00015   2.10510
   A108       2.09012   0.00001   0.00012   0.00013   0.00025   2.09037
   A109       2.09631  -0.00003   0.00003   0.00010   0.00013   2.09644
   A110       2.09267   0.00005   0.00019   0.00008   0.00027   2.09294
   A111       2.09421  -0.00003  -0.00022  -0.00018  -0.00040   2.09381
   A112       2.09717  -0.00002  -0.00010  -0.00008  -0.00019   2.09699
   A113       2.09191   0.00002   0.00009   0.00005   0.00014   2.09206
   A114       2.09410   0.00000   0.00001   0.00003   0.00004   2.09414
   A115       2.09070   0.00002   0.00004   0.00000   0.00004   2.09075
   A116       2.09590   0.00000   0.00000   0.00000  -0.00001   2.09589
   A117       2.09659  -0.00001  -0.00004   0.00000  -0.00004   2.09655
   A118       2.04631   0.00041  -0.00001  -0.00014  -0.00015   2.04616
   A119       2.09921  -0.00045   0.00010   0.00016   0.00026   2.09947
   A120       2.13730   0.00004  -0.00007  -0.00001  -0.00008   2.13721
   A121       2.07882   0.00007   0.00001   0.00002   0.00002   2.07884
   A122       2.09701   0.00001   0.00039  -0.00010   0.00029   2.09730
   A123       2.10733  -0.00009  -0.00040   0.00009  -0.00031   2.10702
   A124       2.06687  -0.00013   0.00011  -0.00001   0.00009   2.06696
   A125       2.11276  -0.00009  -0.00045  -0.00012  -0.00057   2.11220
   A126       2.10354   0.00021   0.00035   0.00012   0.00047   2.10401
   A127       2.07681   0.00005  -0.00014  -0.00004  -0.00018   2.07663
   A128       2.09175   0.00071  -0.00014   0.00051   0.00036   2.09212
   A129       2.11459  -0.00076   0.00029  -0.00047  -0.00019   2.11440
   A130       2.14157   0.00010   0.00004   0.00005   0.00008   2.14165
   A131       2.03100   0.00016   0.00029   0.00018   0.00046   2.03147
   A132       2.11061  -0.00026  -0.00032  -0.00023  -0.00055   2.11007
   A133       1.82379   0.00016   0.00019  -0.00005   0.00014   1.82394
   A134       1.81904   0.00002  -0.00025   0.00014  -0.00011   1.81893
   A135       1.98974   0.00015  -0.00034   0.00007  -0.00027   1.98947
   A136       1.82323   0.00015  -0.00013  -0.00015  -0.00028   1.82294
   A137       2.00548  -0.00062   0.00066  -0.00032   0.00034   2.00582
   A138       1.98244   0.00019  -0.00017   0.00031   0.00014   1.98258
    D1        2.60361   0.00028  -0.00421   0.00668   0.00246   2.60607
    D2       -0.67695   0.00000  -0.00713   0.00855   0.00142  -0.67553
    D3        0.29841   0.00029  -0.00440   0.00713   0.00273   0.30113
    D4       -2.98216   0.00001  -0.00731   0.00900   0.00169  -2.98047
    D5       -1.68204   0.00085  -0.00410   0.00720   0.00310  -1.67894
    D6        1.32058   0.00057  -0.00701   0.00907   0.00206   1.32264
    D7        1.16454   0.00011   0.00358   0.00068   0.00426   1.16879
    D8       -1.94862  -0.00011   0.00317   0.00018   0.00334  -1.94528
    D9       -2.94905   0.00024   0.00355   0.00096   0.00452  -2.94454
   D10        0.22097   0.00002   0.00314   0.00046   0.00360   0.22458
   D11       -0.87391  -0.00005   0.00362   0.00062   0.00424  -0.86967
   D12        2.29611  -0.00027   0.00321   0.00012   0.00333   2.29944
   D13       -0.71770   0.00002  -0.00419   0.00020  -0.00399  -0.72169
   D14        1.41914  -0.00053  -0.00432  -0.00057  -0.00489   1.41425
   D15       -2.80858  -0.00019  -0.00411  -0.00028  -0.00439  -2.81297
   D16       -2.90336   0.00001   0.00387   0.00041   0.00427  -2.89910
   D17        0.28059  -0.00035   0.00412   0.00048   0.00459   0.28518
   D18       -0.73733   0.00000   0.00019  -0.00218  -0.00199  -0.73931
   D19        2.48552  -0.00001   0.00074  -0.00189  -0.00115   2.48438
   D20       -0.89724   0.00030   0.00969  -0.00830   0.00139  -0.89585
   D21        2.25364  -0.00007   0.01011  -0.00951   0.00061   2.25425
   D22        2.37356   0.00056   0.01251  -0.01006   0.00245   2.37601
   D23       -0.75874   0.00019   0.01293  -0.01127   0.00166  -0.75707
   D24       -3.10797  -0.00031  -0.00158  -0.00014  -0.00172  -3.10969
   D25        0.00452  -0.00009  -0.00115   0.00038  -0.00078   0.00375
   D26       -0.00564   0.00003   0.00073   0.00029   0.00102  -0.00462
   D27        3.13639   0.00011   0.00053   0.00046   0.00098   3.13737
   D28        0.74806   0.00013   0.00186  -0.00064   0.00121   0.74927
   D29       -1.34692   0.00004   0.00219  -0.00067   0.00152  -1.34539
   D30        2.89142  -0.00004   0.00175  -0.00084   0.00091   2.89233
   D31       -1.33587   0.00014   0.00170  -0.00016   0.00154  -1.33433
   D32        2.85234   0.00005   0.00203  -0.00019   0.00185   2.85419
   D33        0.80749  -0.00003   0.00159  -0.00035   0.00124   0.80873
   D34        2.78475   0.00016   0.00160   0.00038   0.00197   2.78673
   D35        0.68978   0.00006   0.00193   0.00035   0.00229   0.69206
   D36       -1.35507  -0.00002   0.00149   0.00018   0.00167  -1.35340
   D37        2.93477   0.00019   0.00528  -0.00416   0.00112   2.93590
   D38        0.80988   0.00007   0.00517  -0.00367   0.00150   0.81139
   D39       -1.20846  -0.00003   0.00507  -0.00416   0.00092  -1.20754
   D40       -1.21031   0.00017   0.00496  -0.00448   0.00047  -1.20984
   D41        2.94798   0.00005   0.00485  -0.00400   0.00085   2.94883
   D42        0.92964  -0.00005   0.00476  -0.00448   0.00027   0.92991
   D43        0.94686   0.00011   0.00512  -0.00503   0.00009   0.94695
   D44       -1.17803  -0.00001   0.00501  -0.00455   0.00047  -1.17756
   D45        3.08681  -0.00011   0.00492  -0.00503  -0.00011   3.08670
   D46        0.78525  -0.00005  -0.00386   0.00540   0.00154   0.78679
   D47        2.91361  -0.00002  -0.00360   0.00527   0.00166   2.91527
   D48       -1.32998  -0.00005  -0.00354   0.00499   0.00145  -1.32853
   D49       -1.32332  -0.00026  -0.00339   0.00484   0.00145  -1.32186
   D50        0.80504  -0.00023  -0.00314   0.00471   0.00158   0.80662
   D51        2.84464  -0.00026  -0.00307   0.00443   0.00136   2.84600
   D52        2.78855   0.00030  -0.00339   0.00571   0.00232   2.79087
   D53       -1.36628   0.00033  -0.00313   0.00557   0.00244  -1.36384
   D54        0.67332   0.00029  -0.00307   0.00529   0.00223   0.67554
   D55        2.84139  -0.00017   0.00107   0.00047   0.00154   2.84292
   D56       -0.38222  -0.00019   0.00050   0.00015   0.00066  -0.38156
   D57       -1.32666  -0.00004   0.00083   0.00047   0.00130  -1.32536
   D58        1.73292  -0.00006   0.00026   0.00016   0.00042   1.73334
   D59        0.71162   0.00004   0.00121   0.00060   0.00181   0.71343
   D60       -2.51199   0.00002   0.00065   0.00029   0.00094  -2.51105
   D61       -2.96191  -0.00035   0.00581  -0.00832  -0.00250  -2.96441
   D62        1.19179  -0.00022   0.00630  -0.00868  -0.00238   1.18941
   D63       -0.86286  -0.00018   0.00573  -0.00865  -0.00293  -0.86579
   D64       -0.85453  -0.00020   0.00593  -0.00863  -0.00270  -0.85723
   D65       -2.98402  -0.00007   0.00641  -0.00899  -0.00258  -2.98660
   D66        1.24451  -0.00003   0.00584  -0.00896  -0.00312   1.24139
   D67        1.19416  -0.00011   0.00589  -0.00852  -0.00263   1.19153
   D68       -0.93533   0.00003   0.00637  -0.00888  -0.00251  -0.93784
   D69       -2.98998   0.00007   0.00580  -0.00885  -0.00305  -2.99304
   D70        3.13240   0.00000  -0.00203   0.00323   0.00120   3.13360
   D71       -1.03382   0.00000  -0.00203   0.00329   0.00126  -1.03256
   D72        1.01297   0.00000  -0.00229   0.00346   0.00118   1.01414
   D73        1.02085   0.00001  -0.00219   0.00347   0.00128   1.02213
   D74        3.13781   0.00002  -0.00219   0.00354   0.00135   3.13915
   D75       -1.09858   0.00002  -0.00245   0.00371   0.00126  -1.09733
   D76       -1.04080  -0.00001  -0.00243   0.00374   0.00131  -1.03949
   D77        1.07616  -0.00001  -0.00243   0.00380   0.00137   1.07753
   D78        3.12295   0.00000  -0.00268   0.00397   0.00128   3.12423
   D79       -0.12841  -0.00021  -0.00120  -0.00012  -0.00132  -0.12973
   D80        2.99336   0.00001  -0.00121   0.00022  -0.00099   2.99237
   D81        3.09874  -0.00020  -0.00060   0.00021  -0.00040   3.09834
   D82       -0.06268   0.00002  -0.00061   0.00054  -0.00007  -0.06275
   D83        0.98327  -0.00004   0.00016   0.00264   0.00280   0.98607
   D84       -1.20375  -0.00030   0.00008   0.00291   0.00300  -1.20075
   D85        3.03696  -0.00011  -0.00054   0.00232   0.00178   3.03874
   D86       -2.13891  -0.00024   0.00016   0.00231   0.00248  -2.13643
   D87        1.95726  -0.00051   0.00009   0.00258   0.00268   1.95993
   D88       -0.08522  -0.00032  -0.00054   0.00199   0.00145  -0.08376
   D89        0.13871   0.00024  -0.00167  -0.00091  -0.00258   0.13612
   D90       -2.95327  -0.00019  -0.00139  -0.00084  -0.00223  -2.95549
   D91       -3.02058   0.00042  -0.00167  -0.00061  -0.00229  -3.02287
   D92        0.17063  -0.00001  -0.00139  -0.00054  -0.00193   0.16870
   D93       -1.98361   0.00009   0.00900   0.00335   0.01236  -1.97126
   D94        1.18182   0.00008   0.00801   0.00302   0.01103   1.19284
   D95        0.14563  -0.00003   0.00844   0.00362   0.01206   0.15769
   D96       -2.97213  -0.00005   0.00745   0.00329   0.01073  -2.96139
   D97        2.18344   0.00004   0.00918   0.00401   0.01319   2.19663
   D98       -0.93432   0.00002   0.00819   0.00367   0.01186  -0.92245
   D99        1.31816   0.00029  -0.00628   0.00236  -0.00392   1.31424
   D100      -2.85710   0.00026  -0.00660   0.00248  -0.00412  -2.86122
   D101      -0.81282   0.00025  -0.00642   0.00241  -0.00401  -0.81684
   D102      -2.78773  -0.00023  -0.00560   0.00239  -0.00321  -2.79094
   D103      -0.67981  -0.00027  -0.00592   0.00251  -0.00341  -0.68322
   D104       1.36447  -0.00028  -0.00574   0.00244  -0.00330   1.36116
   D105      -0.73878  -0.00002  -0.00604   0.00249  -0.00355  -0.74233
   D106       1.36914  -0.00006  -0.00637   0.00261  -0.00375   1.36539
   D107      -2.86976  -0.00006  -0.00619   0.00254  -0.00365  -2.87341
   D108       1.33961  -0.00055  -0.00399   0.00369  -0.00030   1.33932
   D109      -1.79023  -0.00031  -0.00539   0.00352  -0.00187  -1.79210
   D110      -0.86207  -0.00029  -0.00399   0.00445   0.00046  -0.86161
   D111       2.29127  -0.00004  -0.00540   0.00428  -0.00112   2.29015
   D112      -2.90442  -0.00042  -0.00321   0.00442   0.00121  -2.90321
   D113       0.24892  -0.00017  -0.00462   0.00425  -0.00036   0.24855
   D114      -1.05404   0.00000   0.00093   0.00093   0.00186  -1.05218
   D115       3.13515   0.00000   0.00090   0.00092   0.00182   3.13697
   D116       1.04388   0.00000   0.00090   0.00092   0.00181   1.04569
   D117       3.11845  -0.00001   0.00100   0.00063   0.00163   3.12008
   D118       1.02446  -0.00001   0.00098   0.00061   0.00159   1.02605
   D119      -1.06682  -0.00001   0.00097   0.00061   0.00158  -1.06523
   D120       1.07008   0.00004   0.00127   0.00088   0.00215   1.07223
   D121      -1.02391   0.00003   0.00124   0.00086   0.00211  -1.02180
   D122      -3.11518   0.00003   0.00124   0.00086   0.00210  -3.11308
   D123      -1.00819   0.00006  -0.00382   0.00473   0.00092  -1.00728
   D124      -3.10143   0.00004  -0.00389   0.00449   0.00060  -3.10084
   D125       1.08771   0.00003  -0.00402   0.00446   0.00044   1.08815
   D126      -3.10686   0.00004  -0.00345   0.00437   0.00092  -3.10594
   D127       1.08309   0.00002  -0.00353   0.00413   0.00060   1.08369
   D128      -1.01095   0.00001  -0.00365   0.00410   0.00044  -1.01051
   D129       1.12673  -0.00005  -0.00420   0.00415  -0.00005   1.12667
   D130      -0.96651  -0.00008  -0.00428   0.00391  -0.00037  -0.96689
   D131      -3.06055  -0.00009  -0.00440   0.00387  -0.00053  -3.06108
   D132      -3.07269   0.00048  -0.00184  -0.00038  -0.00222  -3.07491
   D133       0.03528   0.00011   0.00008  -0.00133  -0.00124   0.03403
   D134       0.05722   0.00023  -0.00045  -0.00021  -0.00066   0.05656
   D135      -3.11801  -0.00013   0.00148  -0.00116   0.00032  -3.11768
   D136       3.11424  -0.00025   0.00274   0.00030   0.00304   3.11728
   D137      -0.02540  -0.00020   0.00266   0.00032   0.00297  -0.02243
   D138      -0.01570  -0.00001   0.00133   0.00014   0.00147  -0.01423
   D139       3.12784   0.00004   0.00125   0.00015   0.00141   3.12924
   D140      -3.11392  -0.00004  -0.00146  -0.00026  -0.00172  -3.11564
   D141       0.03117  -0.00005  -0.00171  -0.00009  -0.00180   0.02937
   D142       0.00406  -0.00002  -0.00049   0.00007  -0.00041   0.00365
   D143      -3.13403  -0.00003  -0.00074   0.00024  -0.00050  -3.13453
   D144       3.11786   0.00003   0.00122   0.00024   0.00145   3.11931
   D145      -0.02311   0.00002   0.00104   0.00005   0.00108  -0.02203
   D146      -0.00024   0.00001   0.00023  -0.00010   0.00013  -0.00011
   D147      -3.14121   0.00000   0.00005  -0.00029  -0.00024  -3.14145
   D148       3.08929  -0.00066  -0.00048  -0.00097  -0.00145   3.08784
   D149      -0.06146  -0.00029  -0.00090   0.00022  -0.00068  -0.06214
   D150      -0.01819  -0.00029  -0.00245  -0.00002  -0.00246  -0.02065
   D151       3.11425   0.00008  -0.00287   0.00117  -0.00169   3.11256
   D152      -0.02133  -0.00016  -0.00085  -0.00008  -0.00094  -0.02227
   D153       3.13255  -0.00003  -0.00161  -0.00004  -0.00165   3.13089
   D154       3.11831  -0.00021  -0.00078  -0.00009  -0.00087   3.11744
   D155      -0.01100  -0.00009  -0.00153  -0.00006  -0.00159  -0.01258
   D156      -0.00432   0.00001   0.00031  -0.00003   0.00028  -0.00404
   D157       3.13629   0.00001   0.00032   0.00001   0.00033   3.13662
   D158       3.13378   0.00002   0.00056  -0.00019   0.00036   3.13415
   D159      -0.00879   0.00002   0.00057  -0.00016   0.00041  -0.00838
   D160      -0.00333   0.00000   0.00020   0.00008   0.00028  -0.00305
   D161       3.13923   0.00000   0.00019  -0.00004   0.00015   3.13937
   D162       3.13764   0.00001   0.00038   0.00027   0.00065   3.13829
   D163      -0.00299   0.00001   0.00037   0.00015   0.00052  -0.00247
   D164      -3.12654   0.00049   0.00094   0.00103   0.00197  -3.12457
   D165       0.01656   0.00041   0.00158   0.00126   0.00284   0.01940
   D166       0.02427   0.00012   0.00136  -0.00017   0.00119   0.02546
   D167      -3.11582   0.00004   0.00199   0.00007   0.00206  -3.11376
   D168       0.01677   0.00011  -0.00050   0.00009  -0.00041   0.01636
   D169      -3.12632   0.00018  -0.00113  -0.00014  -0.00126  -3.12758
   D170      -3.13707  -0.00002   0.00025   0.00005   0.00030  -3.13677
   D171       0.00303   0.00006  -0.00038  -0.00017  -0.00055   0.00248
   D172       0.00072   0.00001   0.00014   0.00000   0.00014   0.00086
   D173      -3.14137   0.00001   0.00027   0.00005   0.00032  -3.14106
   D174      -3.13989   0.00001   0.00013  -0.00004   0.00009  -3.13980
   D175       0.00120   0.00001   0.00026   0.00001   0.00027   0.00147
   D176       0.00309  -0.00001  -0.00039  -0.00003  -0.00042   0.00267
   D177      -3.13800  -0.00001  -0.00052  -0.00008  -0.00060  -3.13859
   D178      -3.13947  -0.00001  -0.00038   0.00009  -0.00028  -3.13975
   D179       0.00263  -0.00001  -0.00051   0.00004  -0.00046   0.00216
   D180       3.10947   0.00031   0.00104  -0.00015   0.00089   3.11036
   D181      -0.03799   0.00019   0.00129  -0.00031   0.00098  -0.03701
   D182      -0.00216   0.00008   0.00060  -0.00068  -0.00007  -0.00223
   D183       3.13356  -0.00004   0.00085  -0.00083   0.00002   3.13358
   D184       0.00078   0.00000   0.00038   0.00031   0.00068   0.00146
   D185       3.13553  -0.00013   0.00119  -0.00071   0.00047   3.13600
   D186      -3.13490   0.00013   0.00012   0.00046   0.00059  -3.13431
   D187      -0.00015  -0.00001   0.00094  -0.00056   0.00038   0.00022
   D188      -0.00180  -0.00007  -0.00077   0.00031  -0.00046  -0.00226
   D189       3.13100  -0.00008  -0.00198   0.00118  -0.00082   3.13019
   D190      -3.13659   0.00007  -0.00157   0.00132  -0.00024  -3.13683
   D191      -0.00379   0.00005  -0.00278   0.00219  -0.00060  -0.00439
   D192       0.00438   0.00005   0.00022  -0.00063  -0.00041   0.00397
   D193      -3.13767  -0.00003   0.00044  -0.00081  -0.00037  -3.13804
   D194      -3.12831   0.00006   0.00148  -0.00152  -0.00005  -3.12836
   D195       0.01283  -0.00002   0.00170  -0.00170  -0.00001   0.01282
   D196       1.14074   0.00019  -0.04102   0.00076  -0.04026   1.10049
   D197      -3.03779   0.00005  -0.04050   0.00049  -0.04001  -3.07780
   D198      -0.93972  -0.00008  -0.04030   0.00029  -0.04001  -0.97974
   D199      -2.00983   0.00018  -0.04227   0.00165  -0.04062  -2.05045
   D200       0.09482   0.00003  -0.04176   0.00138  -0.04037   0.05445
   D201       2.19288  -0.00010  -0.04156   0.00118  -0.04038   2.15251
         Item               Value     Threshold  Converged?
 Maximum Force            0.000863     0.000450     NO 
 RMS     Force            0.000212     0.000300     YES
 Maximum Displacement     0.094568     0.001800     NO 
 RMS     Displacement     0.010722     0.001200     NO 
 Predicted change in Energy=-8.907196D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.605994   -2.740857   -1.351336
      2          9           0       -6.829663    1.462908   -1.198713
      3          9           0       -7.189204    0.353501    0.632155
      4          9           0       -5.843788    2.057532    0.639214
      5          8           0        4.271292    1.386854    0.465228
      6          8           0        2.333922   -1.646996   -1.680569
      7          8           0        4.946984   -0.013740    1.963973
      8          8           0       -2.090779   -3.656878   -2.292434
      9          8           0       -0.528030   -1.930398   -1.775408
     10          7           0       -1.337265   -3.463825    0.055441
     11          7           0       -3.984458   -2.138427   -0.324844
     12          6           0        3.280839    1.786217   -0.503677
     13          6           0        3.016524    0.688010   -1.533274
     14          6           0        2.012285    2.141502    0.287508
     15          6           0        3.866408    3.030744   -1.188112
     16          6           0        2.916316   -0.667799   -0.919647
     17          6           0        3.460249   -0.951239    0.290756
     18          6           0        0.948616    2.850494   -0.525542
     19          6           0        3.374764   -2.257852    1.020283
     20          6           0        5.324323    2.886929   -1.569610
     21          6           0        4.233939    0.103319    0.963743
     22          6           0        3.907116   -3.429673    0.198807
     23          6           0        1.967155   -2.508883    1.483256
     24          6           0       -0.140904    3.379994    0.342160
     25          6           0        5.832307    4.135247   -2.244774
     26          6           0        5.413295   -3.433346    0.140802
     27          6           0        0.990902   -2.935377    0.580268
     28          6           0        1.624053   -2.303895    2.824275
     29          6           0       -1.433069    2.849853    0.269315
     30          6           0        0.115024    4.437688    1.224314
     31          6           0       -0.346854   -3.094763    0.992701
     32          6           0        0.312262   -2.508555    3.248321
     33          6           0       -0.677932   -2.891610    2.348411
     34          6           0       -2.455336    3.370921    1.062191
     35          6           0       -0.906006    4.954468    2.018809
     36          6           0       -2.193772    4.423223    1.938268
     37          6           0       -2.909250   -1.633410   -0.977598
     38          6           0       -2.834056   -0.290109   -1.378852
     39          6           0       -3.906572    0.564741   -1.100215
     40          6           0       -5.012390    0.045057   -0.429746
     41          6           0       -5.010575   -1.318421   -0.060906
     42          6           0       -6.191116    0.949373   -0.096698
     43          1           0        3.854806    0.662116   -2.284006
     44          1           0        2.074337    0.932818   -2.092334
     45          1           0        2.320505    2.793960    1.149144
     46          1           0        1.589467    1.196473    0.720110
     47          1           0        3.254802    3.241022   -2.104686
     48          1           0        3.758297    3.901770   -0.489218
     49          1           0        0.520263    2.146161   -1.288226
     50          1           0        1.404283    3.711605   -1.086659
     51          1           0        4.030387   -2.174456    1.942275
     52          1           0        5.929831    2.679237   -0.646789
     53          1           0        5.457269    2.009028   -2.255011
     54          1           0        3.549290   -4.385236    0.666896
     55          1           0        3.488715   -3.390059   -0.841543
     56          1           0        5.255523    4.345427   -3.177903
     57          1           0        6.909183    4.014845   -2.515193
     58          1           0        5.736103    5.017713   -1.566837
     59          1           0        1.550153   -1.273553   -2.123269
     60          1           0        5.793316   -2.474803   -0.288311
     61          1           0        5.769631   -4.275488   -0.500418
     62          1           0        5.850547   -3.556309    1.161349
     63          1           0        1.276645   -3.116300   -0.470921
     64          1           0        2.390442   -1.978882    3.545153
     65          1           0       -1.646467    2.013884   -0.415021
     66          1           0        1.129098    4.860541    1.287489
     67          1           0        0.050655   -2.355430    4.306638
     68          1           0       -1.710402   -3.035304    2.700688
     69          1           0       -3.471194    2.950496    0.995049
     70          1           0       -0.695623    5.783783    2.710346
     71          1           0       -3.000130    4.833368    2.563600
     72          1           0       -1.956400   -4.165851    0.399140
     73          1           0       -1.937110    0.082919   -1.901539
     74          1           0       -3.878711    1.625912   -1.396140
     75          1           0       -5.874028   -1.765226    0.469884
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981088      0.0539582      0.0413672
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2845.4236137811 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440862943750     A.U. after   14 cycles
             Convg  =    0.3655D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000057305    0.000143664   -0.000328306
      2        9           0.000139263   -0.000038976   -0.000055690
      3        9          -0.000047386    0.000321801    0.000022325
      4        9          -0.000047810   -0.000022593    0.000050900
      5        8           0.000051374    0.000021203   -0.000147089
      6        8           0.000027170    0.000130780    0.000083843
      7        8           0.000151206   -0.000085183   -0.000083284
      8        8          -0.000251469   -0.000037804    0.000127829
      9        8           0.000315089    0.000055041    0.000066167
     10        7          -0.000270325   -0.000105164    0.000120944
     11        7           0.000191210   -0.000224906   -0.000015935
     12        6          -0.000099460   -0.000092895    0.000159876
     13        6           0.000127076   -0.000004479   -0.000069332
     14        6          -0.000017052    0.000082563   -0.000026728
     15        6           0.000092489    0.000050680    0.000007172
     16        6          -0.000057173   -0.000242865    0.000093587
     17        6          -0.000047329    0.000065192   -0.000088745
     18        6          -0.000014407    0.000059817   -0.000140170
     19        6          -0.000136930   -0.000128215    0.000220167
     20        6           0.000115934   -0.000013317    0.000051003
     21        6          -0.000176407    0.000037443   -0.000026708
     22        6           0.000040981    0.000223790   -0.000145268
     23        6           0.000014792   -0.000088942   -0.000205267
     24        6           0.000186320    0.000097633   -0.000066394
     25        6           0.000008748    0.000003298    0.000002450
     26        6           0.000066855   -0.000023534   -0.000016683
     27        6           0.000191935   -0.000246191    0.000079246
     28        6          -0.000050870    0.000125402    0.000029796
     29        6          -0.000000881    0.000029614    0.000072890
     30        6          -0.000060211   -0.000049249    0.000000250
     31        6          -0.000030134    0.000165135   -0.000119416
     32        6           0.000090587   -0.000115136   -0.000024771
     33        6          -0.000002797   -0.000027499   -0.000002631
     34        6           0.000027510    0.000055306   -0.000042234
     35        6          -0.000059908   -0.000000711    0.000023063
     36        6           0.000060801   -0.000028047    0.000006407
     37        6          -0.000124865   -0.000216623    0.000069122
     38        6           0.000020407    0.000276848    0.000041449
     39        6           0.000176422    0.000084057    0.000087779
     40        6          -0.000257080   -0.000201795   -0.000087507
     41        6           0.000116612    0.000111054    0.000058508
     42        6          -0.000062894    0.000047163    0.000007702
     43        1           0.000037557    0.000003880    0.000044529
     44        1          -0.000049513    0.000051680    0.000068508
     45        1           0.000025340    0.000024454   -0.000068091
     46        1          -0.000027695   -0.000035108   -0.000023661
     47        1           0.000006624    0.000041997    0.000092951
     48        1           0.000030671    0.000048415   -0.000001489
     49        1          -0.000101536   -0.000025116    0.000054900
     50        1          -0.000032711    0.000015370    0.000057481
     51        1           0.000023594    0.000033008   -0.000049449
     52        1           0.000027794   -0.000000453   -0.000022283
     53        1          -0.000047008   -0.000011521    0.000027464
     54        1          -0.000107465   -0.000047463   -0.000028965
     55        1          -0.000019838   -0.000078552    0.000089926
     56        1          -0.000018021   -0.000003829    0.000027093
     57        1           0.000022471   -0.000023506   -0.000003337
     58        1          -0.000002034    0.000020927   -0.000020388
     59        1          -0.000021802   -0.000042373    0.000004713
     60        1          -0.000004704    0.000023181    0.000029850
     61        1          -0.000011769   -0.000024693    0.000021215
     62        1          -0.000020383   -0.000022092   -0.000015093
     63        1           0.000045457    0.000065646    0.000006311
     64        1           0.000006256   -0.000059866    0.000008101
     65        1           0.000014127   -0.000029846   -0.000057531
     66        1           0.000002027    0.000009953   -0.000006939
     67        1           0.000001498    0.000057904    0.000011025
     68        1          -0.000003982    0.000082559   -0.000009097
     69        1           0.000060769   -0.000019041    0.000012136
     70        1           0.000007949   -0.000002918   -0.000011781
     71        1          -0.000003616    0.000009259    0.000006916
     72        1           0.000096374   -0.000043748   -0.000019166
     73        1           0.000040670   -0.000040797    0.000002540
     74        1          -0.000186283   -0.000023327    0.000015527
     75        1          -0.000130907   -0.000147344   -0.000034231
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000328306 RMS     0.000094483

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000881653 RMS     0.000194376
 Search for a local minimum.
 Step number  45 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45
 DE= -4.37D-06 DEPred=-8.91D-07 R= 4.90D+00
 SS=  1.41D+00  RLast= 1.06D-01 DXNew= 1.2068D+00 3.1903D-01
 Trust test= 4.90D+00 RLast= 1.06D-01 DXMaxT set to 7.18D-01
     Eigenvalues ---    0.00002   0.00131   0.00221   0.00248   0.00286
     Eigenvalues ---    0.00351   0.00394   0.00457   0.00479   0.00494
     Eigenvalues ---    0.00559   0.00662   0.00890   0.01127   0.01239
     Eigenvalues ---    0.01372   0.01465   0.01555   0.01578   0.01653
     Eigenvalues ---    0.01732   0.01766   0.01865   0.01961   0.02033
     Eigenvalues ---    0.02091   0.02148   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02158   0.02159   0.02165   0.02167
     Eigenvalues ---    0.02185   0.02214   0.02231   0.02247   0.02274
     Eigenvalues ---    0.02282   0.02361   0.02421   0.02808   0.03194
     Eigenvalues ---    0.03590   0.03693   0.03785   0.03798   0.04025
     Eigenvalues ---    0.04243   0.04567   0.04805   0.04877   0.04914
     Eigenvalues ---    0.04964   0.05118   0.05282   0.05505   0.05531
     Eigenvalues ---    0.05624   0.05655   0.05695   0.05710   0.05725
     Eigenvalues ---    0.06032   0.06525   0.07475   0.08136   0.08268
     Eigenvalues ---    0.08396   0.08537   0.08624   0.09257   0.09514
     Eigenvalues ---    0.09642   0.10083   0.10605   0.10656   0.11083
     Eigenvalues ---    0.12046   0.12138   0.12245   0.12310   0.12482
     Eigenvalues ---    0.12985   0.13823   0.15387   0.15705   0.15930
     Eigenvalues ---    0.15972   0.15986   0.15995   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16008
     Eigenvalues ---    0.16010   0.16017   0.16047   0.16058   0.16137
     Eigenvalues ---    0.16223   0.16392   0.17601   0.18445   0.18853
     Eigenvalues ---    0.20395   0.21189   0.21522   0.21901   0.21994
     Eigenvalues ---    0.22055   0.22136   0.22258   0.22444   0.22552
     Eigenvalues ---    0.22787   0.23096   0.23497   0.23521   0.23601
     Eigenvalues ---    0.23776   0.24331   0.24442   0.24689   0.24726
     Eigenvalues ---    0.24912   0.25283   0.25496   0.25885   0.26323
     Eigenvalues ---    0.27021   0.28201   0.28888   0.29247   0.29542
     Eigenvalues ---    0.29675   0.30077   0.30226   0.30385   0.31205
     Eigenvalues ---    0.31670   0.31987   0.32612   0.33132   0.33229
     Eigenvalues ---    0.33684   0.33874   0.33930   0.33989   0.34054
     Eigenvalues ---    0.34081   0.34147   0.34182   0.34210   0.34247
     Eigenvalues ---    0.34267   0.34268   0.34276   0.34285   0.34308
     Eigenvalues ---    0.34343   0.34524   0.34630   0.34657   0.34914
     Eigenvalues ---    0.35176   0.35192   0.35210   0.35256   0.35272
     Eigenvalues ---    0.35279   0.35288   0.35524   0.35616   0.35728
     Eigenvalues ---    0.36000   0.36195   0.37125   0.38455   0.39231
     Eigenvalues ---    0.40308   0.41755   0.42297   0.42538   0.42887
     Eigenvalues ---    0.43919   0.45045   0.45651   0.45847   0.46144
     Eigenvalues ---    0.46478   0.46504   0.46557   0.46743   0.47055
     Eigenvalues ---    0.47512   0.48138   0.48847   0.50316   0.51142
     Eigenvalues ---    0.51634   0.52191   0.52612   0.52936   0.53937
     Eigenvalues ---    0.56639   0.61789   0.66772   0.70904   0.79354
     Eigenvalues ---    0.89651   0.95287   0.98547   3.439621000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is   2.08D-05 Eigenvector:
                         D201      D199      D200      D198      D196
   1                    0.40149   0.40035   0.39858   0.38771   0.38657
                         D197       D23       D22       D21       D20
   1                    0.38480  -0.06897  -0.06545  -0.05798  -0.05447
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43   42   41
 RFO step:  Lambda=-9.84357742D-06.
 DIIS coeffs:      1.10659      3.59571     -4.30479     -2.31937      2.92187
 Iteration  1 RMS(Cart)=  0.01404606 RMS(Int)=  0.00005763
 Iteration  2 RMS(Cart)=  0.00018804 RMS(Int)=  0.00000363
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000363
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64547  -0.00026  -0.00064   0.00083   0.00019   2.64566
    R2        2.67160  -0.00032  -0.00060   0.00072   0.00012   2.67172
    R3        3.03177  -0.00005   0.00002  -0.00038  -0.00037   3.03140
    R4        3.30815   0.00005   0.00044  -0.00064  -0.00020   3.30795
    R5        2.59512   0.00010   0.00005  -0.00016  -0.00011   2.59501
    R6        2.59276  -0.00004  -0.00005   0.00033   0.00028   2.59304
    R7        2.59810   0.00007   0.00010  -0.00012  -0.00003   2.59807
    R8        2.72492   0.00007  -0.00056   0.00070   0.00014   2.72506
    R9        2.60301  -0.00002   0.00016  -0.00023  -0.00007   2.60294
   R10        2.58900   0.00000   0.00010   0.00005   0.00015   2.58916
   R11        1.84162   0.00002  -0.00007  -0.00004  -0.00010   1.84152
   R12        2.33180  -0.00017  -0.00006   0.00002  -0.00004   2.33176
   R13        2.66952  -0.00034  -0.00054   0.00072   0.00018   2.66970
   R14        1.88433   0.00007   0.00026  -0.00031  -0.00004   1.88429
   R15        2.56140   0.00006   0.00051  -0.00024   0.00028   2.56168
   R16        2.53180  -0.00016  -0.00059   0.00029  -0.00029   2.53151
   R17        2.88825  -0.00021   0.00053  -0.00052   0.00002   2.88827
   R18        2.90393  -0.00019  -0.00022  -0.00017  -0.00039   2.90354
   R19        2.90317  -0.00031  -0.00129   0.00162   0.00033   2.90350
   R20        2.81867  -0.00037  -0.00020  -0.00002  -0.00022   2.81845
   R21        2.12708  -0.00005  -0.00015   0.00016   0.00001   2.12709
   R22        2.12138  -0.00010  -0.00031   0.00013  -0.00018   2.12119
   R23        2.86287   0.00000   0.00040  -0.00044  -0.00004   2.86282
   R24        2.12384  -0.00007  -0.00023   0.00016  -0.00007   2.12376
   R25        2.12037  -0.00005  -0.00011  -0.00006  -0.00017   2.12020
   R26        2.86076  -0.00011  -0.00054   0.00071   0.00017   2.86093
   R27        2.11985  -0.00009  -0.00024   0.00015  -0.00009   2.11976
   R28        2.12023  -0.00005  -0.00026   0.00019  -0.00007   2.12016
   R29        2.56424  -0.00025   0.00000   0.00015   0.00014   2.56438
   R30        2.83254  -0.00022  -0.00027   0.00004  -0.00023   2.83232
   R31        2.77963  -0.00017   0.00043  -0.00023   0.00020   2.77983
   R32        2.81584   0.00001  -0.00025   0.00020  -0.00005   2.81579
   R33        2.12227  -0.00011  -0.00047   0.00013  -0.00034   2.12193
   R34        2.12457  -0.00001   0.00005   0.00023   0.00028   2.12486
   R35        2.88540   0.00007   0.00087  -0.00033   0.00054   2.88594
   R36        2.84008  -0.00006   0.00018  -0.00069  -0.00051   2.83957
   R37        2.14371  -0.00005  -0.00006   0.00017   0.00011   2.14382
   R38        2.84853  -0.00001  -0.00013   0.00017   0.00004   2.84858
   R39        2.12237  -0.00003  -0.00008   0.00010   0.00001   2.12238
   R40        2.11966  -0.00004  -0.00008   0.00010   0.00002   2.11969
   R41        2.84838  -0.00005  -0.00026   0.00023  -0.00003   2.84836
   R42        2.12142  -0.00011  -0.00050   0.00013  -0.00037   2.12105
   R43        2.12034  -0.00008  -0.00029   0.00018  -0.00011   2.12023
   R44        2.63910  -0.00001   0.00021  -0.00017   0.00004   2.63914
   R45        2.64431   0.00005   0.00011  -0.00013  -0.00002   2.64429
   R46        2.64295   0.00006  -0.00033   0.00026  -0.00007   2.64288
   R47        2.64724   0.00004   0.00011   0.00003   0.00014   2.64738
   R48        2.11074  -0.00003  -0.00005   0.00005  -0.00001   2.11073
   R49        2.11048  -0.00003  -0.00007   0.00006  -0.00001   2.11047
   R50        2.11075  -0.00003  -0.00005   0.00005   0.00000   2.11075
   R51        2.11055  -0.00002   0.00000   0.00007   0.00007   2.11062
   R52        2.11053  -0.00003  -0.00010   0.00004  -0.00006   2.11047
   R53        2.11094  -0.00001   0.00004   0.00003   0.00006   2.11100
   R54        2.66250  -0.00026  -0.00065   0.00040  -0.00025   2.66225
   R55        2.08674   0.00001  -0.00002  -0.00002  -0.00004   2.08670
   R56        2.63378  -0.00003   0.00014   0.00002   0.00016   2.63393
   R57        2.08098   0.00000   0.00000   0.00005   0.00005   2.08102
   R58        2.63561  -0.00001  -0.00011   0.00008  -0.00004   2.63557
   R59        2.08102   0.00002   0.00011  -0.00016  -0.00005   2.08097
   R60        2.63262   0.00003  -0.00013   0.00011  -0.00002   2.63259
   R61        2.07968   0.00000  -0.00003   0.00002  -0.00002   2.07966
   R62        2.66501  -0.00005   0.00029   0.00003   0.00032   2.66532
   R63        2.63008  -0.00015  -0.00035   0.00019  -0.00016   2.62992
   R64        2.08035  -0.00001  -0.00001   0.00001   0.00000   2.08034
   R65        2.07934  -0.00004  -0.00012   0.00009  -0.00003   2.07931
   R66        2.63430   0.00004  -0.00007   0.00004  -0.00003   2.63427
   R67        2.08148   0.00006   0.00011  -0.00001   0.00010   2.08158
   R68        2.63686   0.00010   0.00006  -0.00002   0.00004   2.63690
   R69        2.07891  -0.00001  -0.00008   0.00003  -0.00004   2.07887
   R70        2.07825   0.00000  -0.00002   0.00001  -0.00001   2.07824
   R71        2.65311  -0.00016  -0.00068   0.00037  -0.00031   2.65279
   R72        2.64474  -0.00005   0.00055  -0.00028   0.00027   2.64501
   R73        2.08459  -0.00004  -0.00014   0.00006  -0.00008   2.08451
   R74        2.63373  -0.00015  -0.00054   0.00032  -0.00023   2.63351
   R75        2.08250   0.00011   0.00012   0.00012   0.00024   2.08274
   R76        2.66921  -0.00007   0.00044  -0.00021   0.00023   2.66944
   R77        2.87717  -0.00029  -0.00047   0.00034  -0.00013   2.87704
   R78        2.09318  -0.00012  -0.00020   0.00000  -0.00020   2.09298
    A1        2.02362  -0.00011  -0.00038   0.00041   0.00003   2.02365
    A2        1.93115   0.00013   0.00004  -0.00031  -0.00027   1.93088
    A3        1.87513   0.00059   0.00076  -0.00001   0.00075   1.87588
    A4        1.97538   0.00005   0.00018  -0.00059  -0.00041   1.97498
    A5        1.84318  -0.00025  -0.00078   0.00038  -0.00040   1.84278
    A6        1.79525  -0.00043   0.00027   0.00017   0.00044   1.79569
    A7        2.07445  -0.00004  -0.00114   0.00138   0.00027   2.07472
    A8        1.89684  -0.00008  -0.00001   0.00021   0.00020   1.89704
    A9        2.19134  -0.00075   0.00164  -0.00223  -0.00058   2.19076
   A10        2.11238   0.00034  -0.00145   0.00184   0.00039   2.11277
   A11        1.97204   0.00038  -0.00013   0.00063   0.00051   1.97255
   A12        2.06505  -0.00017  -0.00016  -0.00011  -0.00027   2.06478
   A13        1.95242   0.00014  -0.00071   0.00092   0.00023   1.95265
   A14        1.85991   0.00025   0.00038  -0.00023   0.00015   1.86006
   A15        1.83579  -0.00021  -0.00088   0.00143   0.00054   1.83633
   A16        1.95002  -0.00057   0.00004  -0.00101  -0.00097   1.94905
   A17        1.92610   0.00017   0.00050  -0.00030   0.00020   1.92630
   A18        1.93556   0.00024   0.00060  -0.00067  -0.00006   1.93550
   A19        1.96884  -0.00026  -0.00104   0.00099  -0.00003   1.96881
   A20        1.91456   0.00016   0.00027  -0.00019   0.00008   1.91464
   A21        1.90068  -0.00001   0.00033  -0.00029   0.00004   1.90072
   A22        1.87917   0.00011  -0.00005  -0.00017  -0.00022   1.87894
   A23        1.92487   0.00002   0.00009  -0.00023  -0.00015   1.92472
   A24        1.87331  -0.00002   0.00046  -0.00016   0.00031   1.87362
   A25        1.99487  -0.00030   0.00064  -0.00122  -0.00057   1.99430
   A26        1.87817   0.00021   0.00016   0.00019   0.00035   1.87851
   A27        1.89110  -0.00003   0.00009   0.00036   0.00046   1.89155
   A28        1.90955   0.00012  -0.00038  -0.00012  -0.00050   1.90905
   A29        1.91399   0.00004  -0.00044   0.00048   0.00005   1.91404
   A30        1.87204  -0.00004  -0.00010   0.00039   0.00029   1.87233
   A31        1.98492  -0.00005  -0.00060   0.00120   0.00060   1.98552
   A32        1.88394  -0.00001   0.00015  -0.00057  -0.00042   1.88352
   A33        1.89089  -0.00001  -0.00046   0.00025  -0.00021   1.89068
   A34        1.91449   0.00005   0.00071  -0.00050   0.00020   1.91469
   A35        1.90025   0.00002  -0.00017  -0.00005  -0.00022   1.90003
   A36        1.88694   0.00000   0.00041  -0.00039   0.00003   1.88697
   A37        2.03727   0.00005   0.00009  -0.00023  -0.00014   2.03712
   A38        2.11359  -0.00023  -0.00050   0.00004  -0.00046   2.11313
   A39        2.12929   0.00018   0.00032   0.00021   0.00053   2.12982
   A40        2.20603  -0.00085  -0.00025   0.00006  -0.00020   2.20583
   A41        2.05919   0.00010  -0.00009   0.00002  -0.00006   2.05913
   A42        2.01781   0.00075   0.00035  -0.00008   0.00027   2.01808
   A43        1.94674   0.00015  -0.00153   0.00086  -0.00067   1.94607
   A44        1.91639  -0.00006   0.00023   0.00003   0.00027   1.91666
   A45        1.91956  -0.00007   0.00012  -0.00079  -0.00067   1.91889
   A46        1.91711  -0.00015   0.00020   0.00036   0.00056   1.91767
   A47        1.89105   0.00009   0.00038  -0.00013   0.00024   1.89129
   A48        1.87130   0.00003   0.00068  -0.00038   0.00031   1.87161
   A49        1.96846  -0.00004  -0.00088  -0.00034  -0.00122   1.96724
   A50        1.92724  -0.00088   0.00089   0.00015   0.00104   1.92828
   A51        1.87394   0.00042   0.00037   0.00017   0.00054   1.87448
   A52        1.94345   0.00075   0.00015  -0.00031  -0.00016   1.94329
   A53        1.86731  -0.00021  -0.00070   0.00049  -0.00021   1.86710
   A54        1.87885  -0.00003   0.00017  -0.00012   0.00004   1.87889
   A55        1.93772  -0.00003  -0.00011   0.00006  -0.00005   1.93767
   A56        1.90680   0.00000  -0.00018   0.00045   0.00027   1.90707
   A57        1.92036   0.00003   0.00052  -0.00014   0.00038   1.92074
   A58        1.91717   0.00002   0.00013  -0.00025  -0.00012   1.91704
   A59        1.91189   0.00000  -0.00001  -0.00036  -0.00037   1.91152
   A60        1.86862  -0.00002  -0.00035   0.00025  -0.00010   1.86852
   A61        1.94560   0.00015   0.00073  -0.00032   0.00040   1.94601
   A62        2.11383  -0.00021  -0.00062   0.00041  -0.00020   2.11363
   A63        2.22284   0.00007  -0.00012  -0.00007  -0.00020   2.22264
   A64        1.95085  -0.00003  -0.00051  -0.00002  -0.00053   1.95031
   A65        1.89420   0.00002   0.00036   0.00013   0.00049   1.89469
   A66        1.91956  -0.00006  -0.00091   0.00005  -0.00086   1.91870
   A67        1.90973  -0.00001  -0.00023   0.00025   0.00002   1.90975
   A68        1.91455   0.00006   0.00084  -0.00007   0.00076   1.91531
   A69        1.87319   0.00002   0.00049  -0.00034   0.00015   1.87334
   A70        2.10197   0.00026   0.00104  -0.00072   0.00031   2.10229
   A71        2.09485  -0.00028  -0.00064   0.00052  -0.00012   2.09473
   A72        2.08631   0.00002  -0.00040   0.00020  -0.00019   2.08612
   A73        2.10658  -0.00011   0.00103  -0.00048   0.00055   2.10713
   A74        2.09603   0.00010  -0.00112   0.00059  -0.00052   2.09551
   A75        2.08035   0.00001   0.00013  -0.00014   0.00000   2.08035
   A76        1.93478   0.00001   0.00013  -0.00007   0.00006   1.93484
   A77        1.92210   0.00001   0.00009   0.00000   0.00009   1.92219
   A78        1.93200   0.00001   0.00009   0.00003   0.00012   1.93212
   A79        1.89223  -0.00001  -0.00007   0.00002  -0.00005   1.89218
   A80        1.89011  -0.00001  -0.00016   0.00004  -0.00012   1.88999
   A81        1.89145  -0.00001  -0.00009  -0.00002  -0.00011   1.89134
   A82        1.93125   0.00003   0.00031  -0.00002   0.00029   1.93154
   A83        1.92064   0.00001   0.00019   0.00006   0.00025   1.92089
   A84        1.93505   0.00001   0.00004  -0.00007  -0.00002   1.93503
   A85        1.89442  -0.00001   0.00001   0.00003   0.00004   1.89445
   A86        1.88841  -0.00003  -0.00059   0.00007  -0.00052   1.88789
   A87        1.89298   0.00000   0.00003  -0.00007  -0.00004   1.89294
   A88        2.10483  -0.00012   0.00026  -0.00011   0.00015   2.10497
   A89        2.07677   0.00008   0.00036  -0.00012   0.00024   2.07701
   A90        2.10113   0.00003  -0.00059   0.00018  -0.00041   2.10072
   A91        2.09537   0.00002   0.00020  -0.00002   0.00017   2.09554
   A92        2.09434   0.00003   0.00046  -0.00017   0.00029   2.09463
   A93        2.09348  -0.00004  -0.00066   0.00019  -0.00046   2.09302
   A94        2.10130   0.00004  -0.00017   0.00006  -0.00011   2.10119
   A95        2.09342  -0.00001   0.00004  -0.00010  -0.00007   2.09335
   A96        2.08847  -0.00003   0.00013   0.00004   0.00017   2.08864
   A97        2.10054  -0.00004   0.00005   0.00003   0.00008   2.10062
   A98        2.08817   0.00001  -0.00024   0.00012  -0.00012   2.08805
   A99        2.09448   0.00003   0.00019  -0.00015   0.00004   2.09451
   A100       2.09557   0.00016   0.00060  -0.00046   0.00014   2.09571
   A101       2.10698  -0.00030  -0.00064   0.00051  -0.00013   2.10685
   A102       2.08061   0.00013   0.00004  -0.00004   0.00000   2.08061
   A103       2.10984  -0.00009  -0.00006  -0.00002  -0.00008   2.10976
   A104       2.08947   0.00003  -0.00031   0.00003  -0.00028   2.08919
   A105       2.08381   0.00006   0.00038  -0.00001   0.00036   2.08418
   A106       2.08771   0.00002  -0.00006   0.00001  -0.00005   2.08767
   A107       2.10510  -0.00003  -0.00016  -0.00002  -0.00018   2.10492
   A108       2.09037   0.00001   0.00022   0.00001   0.00023   2.09060
   A109       2.09644  -0.00004   0.00014   0.00000   0.00015   2.09659
   A110       2.09294   0.00004   0.00035  -0.00016   0.00019   2.09313
   A111       2.09381   0.00000  -0.00049   0.00016  -0.00034   2.09347
   A112       2.09699   0.00001  -0.00020   0.00009  -0.00011   2.09688
   A113       2.09206   0.00000   0.00016  -0.00007   0.00009   2.09214
   A114       2.09414  -0.00001   0.00004  -0.00002   0.00002   2.09416
   A115       2.09075   0.00002   0.00004  -0.00005  -0.00001   2.09073
   A116       2.09589   0.00000   0.00000   0.00001   0.00001   2.09590
   A117       2.09655  -0.00001  -0.00003   0.00004   0.00001   2.09656
   A118       2.04616   0.00048   0.00064  -0.00039   0.00025   2.04641
   A119       2.09947  -0.00053  -0.00060   0.00035  -0.00025   2.09922
   A120       2.13721   0.00005  -0.00005   0.00008   0.00003   2.13724
   A121       2.07884   0.00009   0.00025   0.00002   0.00026   2.07911
   A122       2.09730  -0.00001   0.00028  -0.00040  -0.00012   2.09718
   A123       2.10702  -0.00008  -0.00053   0.00038  -0.00015   2.10688
   A124       2.06696  -0.00015  -0.00024  -0.00008  -0.00032   2.06664
   A125       2.11220  -0.00004  -0.00077   0.00027  -0.00049   2.11170
   A126       2.10401   0.00019   0.00101  -0.00021   0.00080   2.10481
   A127       2.07663   0.00009   0.00001   0.00005   0.00007   2.07670
   A128       2.09212   0.00061   0.00270   0.00054   0.00324   2.09536
   A129       2.11440  -0.00070  -0.00274  -0.00057  -0.00330   2.11110
   A130       2.14165   0.00009   0.00020   0.00004   0.00024   2.14189
   A131       2.03147   0.00012   0.00105  -0.00021   0.00084   2.03231
   A132       2.11007  -0.00021  -0.00125   0.00017  -0.00108   2.10899
   A133       1.82394   0.00015   0.00023  -0.00036  -0.00013   1.82381
   A134       1.81893   0.00003   0.00062  -0.00002   0.00060   1.81953
   A135       1.98947   0.00021   0.00091  -0.00008   0.00083   1.99031
   A136       1.82294   0.00020  -0.00024   0.00015  -0.00009   1.82286
   A137       2.00582  -0.00063  -0.00193  -0.00044  -0.00237   2.00345
   A138       1.98258   0.00010   0.00052   0.00072   0.00124   1.98381
    D1        2.60607   0.00029   0.00041   0.00777   0.00819   2.61426
    D2       -0.67553   0.00003   0.00109   0.01008   0.01117  -0.66436
    D3        0.30113   0.00029   0.00075   0.00800   0.00876   0.30989
    D4       -2.98047   0.00002   0.00143   0.01031   0.01174  -2.96873
    D5       -1.67894   0.00081   0.00144   0.00772   0.00916  -1.66978
    D6        1.32264   0.00054   0.00212   0.01003   0.01214   1.33479
    D7        1.16879   0.00011   0.00607  -0.00509   0.00098   1.16977
    D8       -1.94528  -0.00008   0.00666  -0.00651   0.00015  -1.94513
    D9       -2.94454   0.00017   0.00559  -0.00439   0.00120  -2.94334
   D10        0.22458  -0.00002   0.00618  -0.00581   0.00037   0.22494
   D11       -0.86967  -0.00008   0.00559  -0.00482   0.00077  -0.86890
   D12        2.29944  -0.00027   0.00618  -0.00624  -0.00006   2.29938
   D13       -0.72169   0.00000  -0.00647   0.00652   0.00005  -0.72164
   D14        1.41425  -0.00044  -0.00660   0.00568  -0.00092   1.41333
   D15       -2.81297  -0.00015  -0.00615   0.00549  -0.00066  -2.81362
   D16       -2.89910   0.00003   0.00561  -0.00395   0.00167  -2.89743
   D17        0.28518  -0.00031   0.00595  -0.00436   0.00160   0.28678
   D18       -0.73931   0.00001  -0.00018  -0.00241  -0.00259  -0.74190
   D19        2.48438   0.00000   0.00104  -0.00275  -0.00171   2.48267
   D20       -0.89585   0.00032   0.00917  -0.01543  -0.00625  -0.90210
   D21        2.25425  -0.00004   0.00904  -0.01669  -0.00764   2.24661
   D22        2.37601   0.00056   0.00866  -0.01768  -0.00902   2.36698
   D23       -0.75707   0.00020   0.00853  -0.01894  -0.01042  -0.76749
   D24       -3.10969  -0.00027  -0.00063   0.00039  -0.00023  -3.10992
   D25        0.00375  -0.00008  -0.00124   0.00185   0.00061   0.00436
   D26       -0.00462   0.00001   0.00120  -0.00076   0.00044  -0.00418
   D27        3.13737   0.00008   0.00109  -0.00006   0.00104   3.13841
   D28        0.74927   0.00016   0.00295  -0.00421  -0.00126   0.74801
   D29       -1.34539   0.00007   0.00350  -0.00451  -0.00101  -1.34641
   D30        2.89233   0.00001   0.00260  -0.00405  -0.00145   2.89088
   D31       -1.33433   0.00013   0.00291  -0.00386  -0.00094  -1.33527
   D32        2.85419   0.00004   0.00347  -0.00416  -0.00069   2.85350
   D33        0.80873  -0.00002   0.00257  -0.00369  -0.00113   0.80760
   D34        2.78673   0.00010   0.00174  -0.00206  -0.00032   2.78641
   D35        0.69206   0.00000   0.00230  -0.00236  -0.00007   0.69200
   D36       -1.35340  -0.00006   0.00139  -0.00189  -0.00050  -1.35390
   D37        2.93590   0.00014   0.00115  -0.01076  -0.00962   2.92628
   D38        0.81139   0.00002   0.00110  -0.00995  -0.00885   0.80253
   D39       -1.20754  -0.00003   0.00110  -0.01070  -0.00961  -1.21715
   D40       -1.20984   0.00013   0.00056  -0.01039  -0.00983  -1.21967
   D41        2.94883   0.00002   0.00051  -0.00957  -0.00906   2.93977
   D42        0.92991  -0.00004   0.00050  -0.01032  -0.00982   0.92009
   D43        0.94695   0.00012   0.00168  -0.01199  -0.01031   0.93664
   D44       -1.17756   0.00001   0.00163  -0.01118  -0.00955  -1.18711
   D45        3.08670  -0.00005   0.00162  -0.01192  -0.01030   3.07640
   D46        0.78679  -0.00007  -0.00320   0.00942   0.00623   0.79302
   D47        2.91527  -0.00005  -0.00259   0.00916   0.00658   2.92185
   D48       -1.32853  -0.00006  -0.00226   0.00853   0.00627  -1.32226
   D49       -1.32186  -0.00020  -0.00211   0.00763   0.00552  -1.31634
   D50        0.80662  -0.00018  -0.00149   0.00737   0.00587   0.81249
   D51        2.84600  -0.00019  -0.00117   0.00674   0.00557   2.85156
   D52        2.79087   0.00023  -0.00295   0.00962   0.00667   2.79754
   D53       -1.36384   0.00025  -0.00233   0.00935   0.00702  -1.35682
   D54        0.67554   0.00024  -0.00201   0.00872   0.00672   0.68226
   D55        2.84292  -0.00017   0.00222  -0.00076   0.00145   2.84438
   D56       -0.38156  -0.00018   0.00095  -0.00043   0.00051  -0.38105
   D57       -1.32536  -0.00004   0.00187  -0.00049   0.00138  -1.32398
   D58        1.73334  -0.00005   0.00060  -0.00017   0.00043   1.73378
   D59        0.71343   0.00001   0.00245  -0.00091   0.00153   0.71497
   D60       -2.51105   0.00000   0.00118  -0.00058   0.00059  -2.51046
   D61       -2.96441  -0.00033  -0.00231  -0.01398  -0.01629  -2.98070
   D62        1.18941  -0.00020  -0.00169  -0.01503  -0.01673   1.17268
   D63       -0.86579  -0.00017  -0.00274  -0.01412  -0.01686  -0.88266
   D64       -0.85723  -0.00017  -0.00195  -0.01465  -0.01660  -0.87383
   D65       -2.98660  -0.00004  -0.00134  -0.01570  -0.01704  -3.00363
   D66        1.24139  -0.00001  -0.00239  -0.01479  -0.01718   1.22421
   D67        1.19153  -0.00012  -0.00255  -0.01397  -0.01651   1.17502
   D68       -0.93784   0.00001  -0.00194  -0.01502  -0.01695  -0.95479
   D69       -2.99304   0.00004  -0.00298  -0.01410  -0.01709  -3.01012
   D70        3.13360   0.00001   0.00220   0.00377   0.00597   3.13957
   D71       -1.03256   0.00001   0.00217   0.00378   0.00596  -1.02661
   D72        1.01414   0.00001   0.00194   0.00428   0.00621   1.02036
   D73        1.02213   0.00002   0.00190   0.00405   0.00595   1.02808
   D74        3.13915   0.00002   0.00187   0.00407   0.00594  -3.13809
   D75       -1.09733   0.00002   0.00163   0.00456   0.00620  -1.09113
   D76       -1.03949  -0.00002   0.00109   0.00484   0.00593  -1.03356
   D77        1.07753  -0.00002   0.00106   0.00486   0.00592   1.08345
   D78        3.12423  -0.00002   0.00083   0.00535   0.00618   3.13041
   D79       -0.12973  -0.00020  -0.00346   0.00301  -0.00045  -0.13018
   D80        2.99237   0.00000  -0.00274   0.00292   0.00019   2.99256
   D81        3.09834  -0.00021  -0.00216   0.00268   0.00052   3.09885
   D82       -0.06275   0.00000  -0.00144   0.00259   0.00115  -0.06159
   D83        0.98607  -0.00006   0.00140   0.00198   0.00337   0.98944
   D84       -1.20075  -0.00034   0.00117   0.00252   0.00369  -1.19706
   D85        3.03874  -0.00007   0.00028   0.00249   0.00276   3.04150
   D86       -2.13643  -0.00025   0.00069   0.00206   0.00275  -2.13368
   D87        1.95993  -0.00053   0.00047   0.00260   0.00307   1.96300
   D88       -0.08376  -0.00026  -0.00042   0.00257   0.00214  -0.08162
   D89        0.13612   0.00024  -0.00192  -0.00037  -0.00228   0.13384
   D90       -2.95549  -0.00015  -0.00155  -0.00084  -0.00238  -2.95788
   D91       -3.02287   0.00041  -0.00129  -0.00044  -0.00172  -3.02459
   D92        0.16870   0.00002  -0.00091  -0.00091  -0.00182   0.16688
   D93       -1.97126   0.00006   0.01457  -0.00695   0.00763  -1.96363
   D94        1.19284   0.00005   0.01226  -0.00578   0.00649   1.19933
   D95        0.15769  -0.00002   0.01398  -0.00608   0.00790   0.16559
   D96       -2.96139  -0.00002   0.01167  -0.00491   0.00676  -2.95463
   D97        2.19663  -0.00001   0.01513  -0.00642   0.00872   2.20534
   D98       -0.92245  -0.00001   0.01282  -0.00524   0.00758  -0.91488
   D99        1.31424   0.00033  -0.00662   0.00756   0.00095   1.31519
   D100      -2.86122   0.00031  -0.00699   0.00795   0.00096  -2.86027
   D101      -0.81684   0.00031  -0.00670   0.00764   0.00094  -0.81590
   D102      -2.79094  -0.00028  -0.00599   0.00727   0.00127  -2.78967
   D103      -0.68322  -0.00030  -0.00637   0.00765   0.00128  -0.68194
   D104       1.36116  -0.00030  -0.00607   0.00734   0.00126   1.36242
   D105      -0.74233  -0.00004  -0.00613   0.00724   0.00111  -0.74122
   D106       1.36539  -0.00005  -0.00650   0.00762   0.00112   1.36651
   D107      -2.87341  -0.00005  -0.00621   0.00731   0.00110  -2.87231
   D108       1.33932  -0.00048  -0.00199   0.00570   0.00371   1.34302
   D109      -1.79210  -0.00021  -0.00215   0.00583   0.00368  -1.78843
   D110      -0.86161  -0.00033  -0.00163   0.00626   0.00463  -0.85698
   D111       2.29015  -0.00005  -0.00178   0.00638   0.00460   2.29475
   D112      -2.90321  -0.00048  -0.00097   0.00591   0.00495  -2.89827
   D113       0.24855  -0.00020  -0.00112   0.00604   0.00492   0.25347
   D114      -1.05218   0.00000   0.00200  -0.00019   0.00182  -1.05036
   D115       3.13697   0.00000   0.00195  -0.00017   0.00178   3.13875
   D116       1.04569   0.00000   0.00195  -0.00017   0.00178   1.04748
   D117       3.12008   0.00001   0.00222  -0.00062   0.00160   3.12167
   D118       1.02605   0.00000   0.00216  -0.00060   0.00156   1.02760
   D119      -1.06523   0.00000   0.00216  -0.00060   0.00156  -1.06367
   D120       1.07223   0.00002   0.00258  -0.00056   0.00201   1.07425
   D121      -1.02180   0.00001   0.00253  -0.00055   0.00197  -1.01982
   D122      -3.11308   0.00001   0.00253  -0.00055   0.00198  -3.11110
   D123      -1.00728   0.00003  -0.00049   0.00695   0.00646  -1.00082
   D124      -3.10084   0.00001  -0.00082   0.00689   0.00607  -3.09476
   D125       1.08815   0.00001  -0.00100   0.00698   0.00598   1.09413
   D126      -3.10594   0.00002  -0.00046   0.00664   0.00618  -3.09975
   D127       1.08369   0.00001  -0.00079   0.00658   0.00579   1.08949
   D128      -1.01051   0.00000  -0.00097   0.00667   0.00570  -1.00480
   D129       1.12667  -0.00003  -0.00141   0.00695   0.00554   1.13221
   D130      -0.96689  -0.00004  -0.00173   0.00689   0.00515  -0.96173
   D131      -3.06108  -0.00004  -0.00192   0.00698   0.00506  -3.05602
   D132      -3.07491   0.00053  -0.00090   0.00047  -0.00043  -3.07534
   D133       0.03403   0.00014   0.00025  -0.00138  -0.00113   0.03291
   D134       0.05656   0.00025  -0.00074   0.00035  -0.00039   0.05616
   D135      -3.11768  -0.00014   0.00041  -0.00150  -0.00110  -3.11878
   D136       3.11728  -0.00031   0.00189  -0.00119   0.00070   3.11798
   D137      -0.02243  -0.00024   0.00227  -0.00133   0.00093  -0.02150
   D138      -0.01423  -0.00003   0.00173  -0.00106   0.00067  -0.01357
   D139       3.12924   0.00004   0.00211  -0.00120   0.00090   3.13015
   D140      -3.11564  -0.00002  -0.00317   0.00173  -0.00144  -3.11707
   D141       0.02937  -0.00004  -0.00348   0.00202  -0.00145   0.02792
   D142       0.00365  -0.00001  -0.00089   0.00058  -0.00031   0.00333
   D143      -3.13453  -0.00003  -0.00120   0.00087  -0.00033  -3.13486
   D144       3.11931   0.00002   0.00259  -0.00146   0.00113   3.12044
   D145      -0.02203   0.00001   0.00198  -0.00125   0.00074  -0.02129
   D146      -0.00011   0.00001   0.00030  -0.00030   0.00000  -0.00010
   D147      -3.14145   0.00000  -0.00030  -0.00009  -0.00039   3.14134
   D148       3.08784  -0.00064  -0.00090  -0.00055  -0.00145   3.08639
   D149      -0.06214  -0.00029  -0.00077   0.00069  -0.00008  -0.06221
   D150      -0.02065  -0.00024  -0.00209   0.00134  -0.00075  -0.02140
   D151       3.11256   0.00011  -0.00196   0.00258   0.00062   3.11318
   D152      -0.02227  -0.00015  -0.00119   0.00073  -0.00046  -0.02273
   D153       3.13089   0.00000  -0.00196   0.00144  -0.00051   3.13038
   D154       3.11744  -0.00022  -0.00156   0.00087  -0.00070   3.11674
   D155      -0.01258  -0.00007  -0.00233   0.00158  -0.00075  -0.01333
   D156      -0.00404   0.00000   0.00070  -0.00038   0.00033  -0.00372
   D157       3.13662   0.00000   0.00091  -0.00043   0.00047   3.13709
   D158       3.13415   0.00002   0.00101  -0.00067   0.00034   3.13449
   D159      -0.00838   0.00002   0.00122  -0.00073   0.00049  -0.00789
   D160      -0.00305   0.00000   0.00048  -0.00018   0.00030  -0.00275
   D161       3.13937   0.00000   0.00018  -0.00013   0.00005   3.13942
   D162       3.13829   0.00001   0.00109  -0.00039   0.00070   3.13899
   D163      -0.00247   0.00001   0.00078  -0.00034   0.00044  -0.00203
   D164      -3.12457   0.00046   0.00144   0.00023   0.00166  -3.12291
   D165       0.01940   0.00037   0.00268  -0.00052   0.00216   0.02156
   D166       0.02546   0.00011   0.00130  -0.00102   0.00028   0.02574
   D167      -3.11376   0.00002   0.00254  -0.00177   0.00078  -3.11298
   D168       0.01636   0.00011  -0.00033   0.00032  -0.00001   0.01635
   D169      -3.12758   0.00021  -0.00157   0.00106  -0.00051  -3.12810
   D170      -3.13677  -0.00003   0.00043  -0.00039   0.00003  -3.13673
   D171       0.00248   0.00006  -0.00081   0.00035  -0.00046   0.00201
   D172       0.00086   0.00001   0.00009  -0.00011  -0.00002   0.00084
   D173      -3.14106   0.00000   0.00033  -0.00024   0.00009  -3.14096
   D174      -3.13980   0.00001  -0.00012  -0.00005  -0.00017  -3.13997
   D175       0.00147   0.00001   0.00012  -0.00018  -0.00006   0.00142
   D176       0.00267  -0.00001  -0.00068   0.00039  -0.00029   0.00238
   D177      -3.13859  -0.00001  -0.00092   0.00051  -0.00041  -3.13900
   D178      -3.13975  -0.00001  -0.00037   0.00034  -0.00004  -3.13979
   D179       0.00216   0.00000  -0.00062   0.00047  -0.00015   0.00201
   D180       3.11036   0.00029  -0.00018   0.00029   0.00011   3.11047
   D181      -0.03701   0.00017  -0.00044  -0.00005  -0.00049  -0.03750
   D182      -0.00223   0.00008   0.00043  -0.00120  -0.00077  -0.00300
   D183       3.13358  -0.00004   0.00017  -0.00153  -0.00136   3.13222
   D184       0.00146  -0.00001   0.00045  -0.00057  -0.00012   0.00134
   D185       3.13600  -0.00012   0.00051  -0.00232  -0.00180   3.13420
   D186      -3.13431   0.00011   0.00071  -0.00023   0.00048  -3.13384
   D187       0.00022   0.00000   0.00077  -0.00198  -0.00120  -0.00098
   D188      -0.00226  -0.00005  -0.00049   0.00158   0.00109  -0.00117
   D189       3.13019  -0.00008  -0.00161   0.00382   0.00222   3.13241
   D190      -3.13683   0.00005  -0.00055   0.00333   0.00277  -3.13406
   D191      -0.00439   0.00002  -0.00167   0.00556   0.00390  -0.00049
   D192       0.00397   0.00006  -0.00034  -0.00096  -0.00130   0.00267
   D193      -3.13804  -0.00001  -0.00024  -0.00169  -0.00193  -3.13997
   D194      -3.12836   0.00008   0.00073  -0.00323  -0.00248  -3.13084
   D195       0.01282   0.00001   0.00083  -0.00395  -0.00311   0.00971
   D196       1.10049   0.00019  -0.07098   0.07957   0.00859   1.10908
   D197      -3.07780   0.00006  -0.07147   0.07868   0.00721  -3.07058
   D198      -0.97974  -0.00008  -0.07288   0.07911   0.00623  -0.97350
   D199      -2.05045   0.00017  -0.07209   0.08186   0.00976  -2.04069
   D200       0.05445   0.00004  -0.07258   0.08096   0.00838   0.06283
   D201       2.15251  -0.00010  -0.07399   0.08140   0.00741   2.15991
         Item               Value     Threshold  Converged?
 Maximum Force            0.000882     0.000450     NO 
 RMS     Force            0.000194     0.000300     YES
 Maximum Displacement     0.070075     0.001800     NO 
 RMS     Displacement     0.014067     0.001200     NO 
 Predicted change in Energy=-6.122210D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.611659   -2.742959   -1.357546
      2          9           0       -6.829028    1.468360   -1.194212
      3          9           0       -7.173317    0.366447    0.644053
      4          9           0       -5.833083    2.074586    0.635006
      5          8           0        4.275694    1.382482    0.468391
      6          8           0        2.328786   -1.646342   -1.675293
      7          8           0        4.942386   -0.018361    1.971281
      8          8           0       -2.100930   -3.656802   -2.298590
      9          8           0       -0.531102   -1.936278   -1.782426
     10          7           0       -1.343090   -3.468107    0.047918
     11          7           0       -3.985580   -2.130704   -0.325797
     12          6           0        3.287878    1.784869   -0.502067
     13          6           0        3.019078    0.686397   -1.530233
     14          6           0        2.019945    2.146033    0.287042
     15          6           0        3.878754    3.026324   -1.187908
     16          6           0        2.913625   -0.668099   -0.914873
     17          6           0        3.455908   -0.952642    0.296097
     18          6           0        0.966075    2.870078   -0.525464
     19          6           0        3.365272   -2.258460    1.026179
     20          6           0        5.334116    2.874110   -1.576194
     21          6           0        4.232269    0.100054    0.969157
     22          6           0        3.898744   -3.430970    0.205883
     23          6           0        1.956144   -2.507928    1.484478
     24          6           0       -0.132914    3.383973    0.339628
     25          6           0        5.848844    4.123228   -2.244793
     26          6           0        5.405141   -3.436962    0.154517
     27          6           0        0.983264   -2.938272    0.579641
     28          6           0        1.607844   -2.297651    2.823326
     29          6           0       -1.422390    2.850034    0.249608
     30          6           0        0.112182    4.430495    1.238149
     31          6           0       -0.355802   -3.096747    0.987704
     32          6           0        0.294632   -2.501637    3.243555
     33          6           0       -0.691993   -2.888749    2.341594
     34          6           0       -2.452499    3.356181    1.041966
     35          6           0       -0.916799    4.932565    2.031796
     36          6           0       -2.201770    4.397354    1.934329
     37          6           0       -2.909521   -1.630308   -0.981007
     38          6           0       -2.829023   -0.287324   -1.381712
     39          6           0       -3.897157    0.572543   -1.100958
     40          6           0       -5.004064    0.057425   -0.429013
     41          6           0       -5.007210   -1.306056   -0.059723
     42          6           0       -6.181728    0.962261   -0.093938
     43          1           0        3.857234    0.655998   -2.280942
     44          1           0        2.077763    0.934055   -2.089311
     45          1           0        2.330472    2.790427    1.153852
     46          1           0        1.586814    1.202232    0.711820
     47          1           0        3.264133    3.241372   -2.101293
     48          1           0        3.779346    3.897174   -0.487563
     49          1           0        0.546708    2.180297   -1.305966
     50          1           0        1.429121    3.741259   -1.064875
     51          1           0        4.018167   -2.176482    1.950304
     52          1           0        5.941900    2.655490   -0.657393
     53          1           0        5.458095    2.000196   -2.268358
     54          1           0        3.537397   -4.386272    0.671324
     55          1           0        3.484227   -3.388969   -0.835866
     56          1           0        5.268807    4.345267   -3.173143
     57          1           0        6.923196    3.996022   -2.522028
     58          1           0        5.763730    5.001419   -1.559858
     59          1           0        1.545472   -1.271637   -2.117611
     60          1           0        5.789087   -2.476120   -0.265972
     61          1           0        5.763077   -4.275259   -0.490780
     62          1           0        5.837636   -3.567568    1.176179
     63          1           0        1.272405   -3.122453   -0.470027
     64          1           0        2.370996   -1.968746    3.545908
     65          1           0       -1.627314    2.022950   -0.447946
     66          1           0        1.124218    4.855921    1.315074
     67          1           0        0.029505   -2.344676    4.300431
     68          1           0       -1.725581   -3.032383    2.690556
     69          1           0       -3.466238    2.932783    0.961814
     70          1           0       -0.714935    5.753128    2.736156
     71          1           0       -3.014397    4.795575    2.559244
     72          1           0       -1.958567   -4.175169    0.387774
     73          1           0       -1.931064    0.081943   -1.905242
     74          1           0       -3.863594    1.634120   -1.395300
     75          1           0       -5.871475   -1.747727    0.473813
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0982097      0.0539919      0.0414154
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2846.0292360083 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440878895025     A.U. after   12 cycles
             Convg  =    0.8510D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000135863    0.000149972   -0.000353799
      2        9           0.000030075   -0.000013410   -0.000030954
      3        9           0.000013789    0.000035611    0.000058523
      4        9           0.000003830    0.000070086   -0.000099838
      5        8          -0.000068804   -0.000070723   -0.000238620
      6        8          -0.000005609    0.000140615    0.000139499
      7        8           0.000102790   -0.000122530   -0.000105851
      8        8          -0.000236867   -0.000087435    0.000167549
      9        8           0.000327415    0.000021756    0.000064398
     10        7          -0.000299313    0.000098257    0.000136439
     11        7           0.000103251   -0.000121669   -0.000067805
     12        6          -0.000226918   -0.000004581    0.000075166
     13        6           0.000017809    0.000046007   -0.000032356
     14        6          -0.000007797   -0.000041622    0.000012821
     15        6           0.000090209    0.000258723    0.000126025
     16        6           0.000023342   -0.000048733    0.000150294
     17        6          -0.000079532   -0.000209820   -0.000101705
     18        6          -0.000081723   -0.000042955   -0.000124992
     19        6          -0.000221778    0.000195421    0.000151352
     20        6           0.000169734   -0.000009396    0.000086852
     21        6          -0.000008877    0.000103985   -0.000104880
     22        6          -0.000080556    0.000084883   -0.000089663
     23        6           0.000087717   -0.000225755   -0.000095063
     24        6           0.000127167    0.000054187    0.000008773
     25        6           0.000009399   -0.000023629   -0.000001952
     26        6           0.000014118   -0.000003666   -0.000020986
     27        6           0.000182417   -0.000236675   -0.000016201
     28        6          -0.000026134    0.000097413    0.000075882
     29        6          -0.000055591    0.000044878    0.000042140
     30        6          -0.000039757   -0.000019494   -0.000008845
     31        6           0.000074850   -0.000057821    0.000044250
     32        6           0.000021437   -0.000080363   -0.000040815
     33        6           0.000043713    0.000083295   -0.000125690
     34        6           0.000036270    0.000013200   -0.000022416
     35        6          -0.000031562    0.000028636    0.000009876
     36        6           0.000033330   -0.000023784    0.000007564
     37        6           0.000003560   -0.000153060    0.000126538
     38        6          -0.000004055    0.000155960    0.000037001
     39        6           0.000190379   -0.000053663    0.000191288
     40        6          -0.000305019   -0.000198090   -0.000187372
     41        6           0.000030747    0.000202699    0.000001797
     42        6          -0.000044965    0.000060692    0.000112882
     43        1           0.000054239   -0.000012038    0.000027449
     44        1          -0.000030488    0.000042328    0.000011867
     45        1           0.000023405    0.000003029   -0.000035609
     46        1          -0.000011487    0.000006182    0.000004423
     47        1           0.000008418    0.000059882    0.000059858
     48        1           0.000025000    0.000041259    0.000042957
     49        1          -0.000037684   -0.000047334    0.000013694
     50        1           0.000068720    0.000010468    0.000070648
     51        1           0.000025232   -0.000027315   -0.000091658
     52        1           0.000054879   -0.000032198   -0.000007245
     53        1          -0.000019595   -0.000029165    0.000029131
     54        1          -0.000032035   -0.000012648    0.000022434
     55        1          -0.000045332   -0.000001576    0.000033767
     56        1          -0.000005424    0.000004099    0.000025001
     57        1           0.000025335   -0.000010401    0.000001705
     58        1           0.000006516    0.000022302   -0.000007154
     59        1          -0.000018422   -0.000054585   -0.000027538
     60        1           0.000034432    0.000015016    0.000001776
     61        1           0.000005343   -0.000016050    0.000015967
     62        1           0.000008726   -0.000024736   -0.000015547
     63        1           0.000010932    0.000093873   -0.000027714
     64        1          -0.000001171   -0.000021392   -0.000022433
     65        1           0.000011504   -0.000026411   -0.000033821
     66        1          -0.000003698    0.000004216   -0.000014564
     67        1           0.000025450    0.000043342    0.000002177
     68        1          -0.000008291    0.000053729   -0.000005602
     69        1           0.000027952   -0.000006491   -0.000004811
     70        1          -0.000001819   -0.000011389   -0.000007414
     71        1           0.000000646    0.000000675    0.000003783
     72        1           0.000078110   -0.000113758    0.000024876
     73        1           0.000028634   -0.000041854   -0.000044065
     74        1          -0.000061937    0.000014272    0.000008004
     75        1          -0.000022715   -0.000022733   -0.000011447
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000353799 RMS     0.000091168

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000577080 RMS     0.000108236
 Search for a local minimum.
 Step number  46 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46
 DE= -1.60D-05 DEPred=-6.12D-06 R= 2.61D+00
 SS=  1.41D+00  RLast= 8.02D-02 DXNew= 1.2068D+00 2.4045D-01
 Trust test= 2.61D+00 RLast= 8.02D-02 DXMaxT set to 7.18D-01
     Eigenvalues ---    0.00001   0.00136   0.00213   0.00249   0.00309
     Eigenvalues ---    0.00351   0.00399   0.00472   0.00492   0.00499
     Eigenvalues ---    0.00582   0.00677   0.00887   0.01145   0.01286
     Eigenvalues ---    0.01382   0.01466   0.01555   0.01581   0.01648
     Eigenvalues ---    0.01732   0.01762   0.01862   0.01962   0.02037
     Eigenvalues ---    0.02095   0.02149   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02158   0.02159   0.02166   0.02167
     Eigenvalues ---    0.02186   0.02214   0.02231   0.02239   0.02275
     Eigenvalues ---    0.02286   0.02365   0.02516   0.02812   0.03194
     Eigenvalues ---    0.03587   0.03696   0.03797   0.03799   0.04036
     Eigenvalues ---    0.04256   0.04558   0.04805   0.04873   0.04923
     Eigenvalues ---    0.04966   0.05105   0.05271   0.05507   0.05524
     Eigenvalues ---    0.05623   0.05654   0.05692   0.05712   0.05724
     Eigenvalues ---    0.06148   0.06534   0.07478   0.08147   0.08265
     Eigenvalues ---    0.08378   0.08521   0.08615   0.09303   0.09506
     Eigenvalues ---    0.09689   0.10107   0.10604   0.10644   0.10963
     Eigenvalues ---    0.12044   0.12116   0.12246   0.12314   0.12561
     Eigenvalues ---    0.12971   0.13865   0.15391   0.15685   0.15913
     Eigenvalues ---    0.15974   0.15989   0.15995   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16008
     Eigenvalues ---    0.16009   0.16030   0.16035   0.16058   0.16126
     Eigenvalues ---    0.16241   0.16438   0.17598   0.18524   0.18857
     Eigenvalues ---    0.20467   0.21174   0.21674   0.21903   0.21996
     Eigenvalues ---    0.22069   0.22195   0.22225   0.22406   0.22453
     Eigenvalues ---    0.22811   0.22965   0.23450   0.23522   0.23606
     Eigenvalues ---    0.23719   0.24121   0.24432   0.24676   0.24881
     Eigenvalues ---    0.24890   0.25224   0.25577   0.25876   0.26273
     Eigenvalues ---    0.26583   0.27051   0.28234   0.29003   0.29252
     Eigenvalues ---    0.29563   0.29683   0.30106   0.30227   0.30394
     Eigenvalues ---    0.31666   0.31966   0.32589   0.33015   0.33331
     Eigenvalues ---    0.33798   0.33884   0.33970   0.33991   0.34056
     Eigenvalues ---    0.34082   0.34141   0.34183   0.34213   0.34247
     Eigenvalues ---    0.34266   0.34269   0.34272   0.34283   0.34301
     Eigenvalues ---    0.34343   0.34529   0.34581   0.34861   0.35163
     Eigenvalues ---    0.35187   0.35192   0.35223   0.35254   0.35272
     Eigenvalues ---    0.35278   0.35359   0.35522   0.35609   0.35822
     Eigenvalues ---    0.36044   0.37004   0.37185   0.38480   0.39277
     Eigenvalues ---    0.41034   0.41994   0.42444   0.42555   0.42886
     Eigenvalues ---    0.43915   0.44998   0.45645   0.45918   0.46088
     Eigenvalues ---    0.46472   0.46504   0.46531   0.46614   0.47108
     Eigenvalues ---    0.47526   0.48449   0.48756   0.50391   0.51258
     Eigenvalues ---    0.51907   0.52245   0.52662   0.53015   0.53754
     Eigenvalues ---    0.56829   0.62036   0.68596   0.70693   0.81056
     Eigenvalues ---    0.88524   0.95186   0.98847   2.390801000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is   6.21D-06 Eigenvector:
                         D199      D201      D200      D196      D198
   1                    0.39075   0.38962   0.38777   0.37597   0.37484
                         D197       D23       D22       D21       D65
   1                    0.37298  -0.08460  -0.07928  -0.07021  -0.06640
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45   44   43   42
 RFO step:  Lambda=-4.79069462D-06.
 DIIS coeffs:      0.78253      2.59314      1.85979     -5.93811      1.70265
 Maximum step size (   0.718) exceeded in Quadratic search.
    -- Step size scaled by   0.970
 Iteration  1 RMS(Cart)=  0.07916288 RMS(Int)=  0.00917415
 Iteration  2 RMS(Cart)=  0.01526444 RMS(Int)=  0.00052208
 Iteration  3 RMS(Cart)=  0.00056773 RMS(Int)=  0.00000484
 Iteration  4 RMS(Cart)=  0.00000071 RMS(Int)=  0.00000482
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64566  -0.00030   0.00079   0.00078   0.00157   2.64723
    R2        2.67172  -0.00033   0.00119   0.00074   0.00192   2.67364
    R3        3.03140   0.00002  -0.00095  -0.00045  -0.00141   3.03000
    R4        3.30795   0.00007  -0.00050  -0.00060  -0.00109   3.30685
    R5        2.59501   0.00004   0.00017  -0.00025  -0.00008   2.59494
    R6        2.59304   0.00004  -0.00029   0.00052   0.00023   2.59327
    R7        2.59807  -0.00009   0.00018  -0.00030  -0.00012   2.59795
    R8        2.72506  -0.00018  -0.00024   0.00061   0.00036   2.72543
    R9        2.60294  -0.00010  -0.00038  -0.00028  -0.00066   2.60227
   R10        2.58916  -0.00004   0.00094  -0.00007   0.00087   2.59003
   R11        1.84152   0.00004  -0.00012  -0.00008  -0.00020   1.84132
   R12        2.33176  -0.00017   0.00008   0.00019   0.00027   2.33202
   R13        2.66970  -0.00031   0.00025   0.00070   0.00095   2.67065
   R14        1.88429   0.00005  -0.00042  -0.00038  -0.00081   1.88348
   R15        2.56168  -0.00003   0.00062  -0.00025   0.00037   2.56204
   R16        2.53151  -0.00012  -0.00016   0.00038   0.00022   2.53172
   R17        2.88827  -0.00005   0.00020  -0.00031  -0.00011   2.88815
   R18        2.90354   0.00003   0.00023  -0.00011   0.00012   2.90366
   R19        2.90350  -0.00057  -0.00036   0.00127   0.00090   2.90440
   R20        2.81845  -0.00021  -0.00023  -0.00017  -0.00040   2.81805
   R21        2.12709  -0.00006   0.00006   0.00020   0.00026   2.12735
   R22        2.12119  -0.00005  -0.00018   0.00011  -0.00007   2.12112
   R23        2.86282   0.00007   0.00035  -0.00035   0.00000   2.86282
   R24        2.12376  -0.00004  -0.00028   0.00015  -0.00012   2.12364
   R25        2.12020   0.00000  -0.00030  -0.00011  -0.00041   2.11979
   R26        2.86093  -0.00026  -0.00035   0.00064   0.00030   2.86123
   R27        2.11976  -0.00007  -0.00016   0.00016   0.00000   2.11977
   R28        2.12016  -0.00002  -0.00036   0.00014  -0.00022   2.11993
   R29        2.56438  -0.00035  -0.00017   0.00019   0.00003   2.56441
   R30        2.83232  -0.00015  -0.00083   0.00035  -0.00048   2.83184
   R31        2.77983  -0.00023   0.00069   0.00025   0.00094   2.78077
   R32        2.81579  -0.00001  -0.00056   0.00008  -0.00048   2.81531
   R33        2.12193  -0.00005  -0.00054   0.00011  -0.00044   2.12149
   R34        2.12486  -0.00009   0.00072   0.00030   0.00101   2.12587
   R35        2.88594   0.00005   0.00180  -0.00027   0.00153   2.88746
   R36        2.83957   0.00016  -0.00087  -0.00087  -0.00174   2.83783
   R37        2.14382  -0.00009   0.00035   0.00022   0.00056   2.14438
   R38        2.84858  -0.00003  -0.00008   0.00013   0.00005   2.84863
   R39        2.12238  -0.00004  -0.00007   0.00008   0.00001   2.12239
   R40        2.11969  -0.00004   0.00003   0.00011   0.00014   2.11982
   R41        2.84836  -0.00007  -0.00003   0.00010   0.00007   2.84842
   R42        2.12105  -0.00002  -0.00071   0.00009  -0.00061   2.12044
   R43        2.12023  -0.00005  -0.00012   0.00018   0.00006   2.12028
   R44        2.63914   0.00007   0.00013  -0.00013   0.00000   2.63915
   R45        2.64429   0.00002  -0.00003  -0.00018  -0.00021   2.64409
   R46        2.64288  -0.00001  -0.00012   0.00019   0.00006   2.64294
   R47        2.64738   0.00000   0.00002  -0.00007  -0.00005   2.64733
   R48        2.11073  -0.00002  -0.00001   0.00005   0.00004   2.11077
   R49        2.11047  -0.00003  -0.00002   0.00006   0.00004   2.11051
   R50        2.11075  -0.00002   0.00000   0.00005   0.00005   2.11080
   R51        2.11062  -0.00003   0.00012   0.00008   0.00021   2.11082
   R52        2.11047  -0.00002  -0.00009   0.00003  -0.00006   2.11041
   R53        2.11100  -0.00002   0.00009   0.00003   0.00012   2.11113
   R54        2.66225  -0.00014  -0.00077   0.00035  -0.00042   2.66183
   R55        2.08670   0.00006  -0.00024  -0.00002  -0.00026   2.08643
   R56        2.63393   0.00000   0.00020   0.00004   0.00024   2.63417
   R57        2.08102  -0.00001   0.00012   0.00006   0.00018   2.08120
   R58        2.63557   0.00001  -0.00033  -0.00002  -0.00035   2.63522
   R59        2.08097   0.00001  -0.00018  -0.00028  -0.00045   2.08052
   R60        2.63259   0.00001   0.00000   0.00007   0.00007   2.63266
   R61        2.07966   0.00000  -0.00007   0.00001  -0.00006   2.07961
   R62        2.66532  -0.00019   0.00035   0.00004   0.00038   2.66570
   R63        2.62992  -0.00007  -0.00032   0.00014  -0.00017   2.62975
   R64        2.08034  -0.00001  -0.00003   0.00001  -0.00002   2.08032
   R65        2.07931  -0.00003  -0.00008   0.00009   0.00001   2.07932
   R66        2.63427   0.00003  -0.00010  -0.00002  -0.00012   2.63415
   R67        2.08158   0.00003   0.00038   0.00000   0.00037   2.08195
   R68        2.63690   0.00006  -0.00001  -0.00006  -0.00007   2.63683
   R69        2.07887   0.00000  -0.00011   0.00002  -0.00008   2.07878
   R70        2.07824   0.00000  -0.00003   0.00000  -0.00003   2.07820
   R71        2.65279  -0.00007  -0.00051   0.00036  -0.00015   2.65265
   R72        2.64501  -0.00001   0.00021  -0.00037  -0.00016   2.64485
   R73        2.08451  -0.00001  -0.00010   0.00007  -0.00003   2.08447
   R74        2.63351  -0.00025   0.00024   0.00028   0.00053   2.63404
   R75        2.08274   0.00002  -0.00020   0.00019  -0.00001   2.08273
   R76        2.66944   0.00011  -0.00008  -0.00031  -0.00039   2.66906
   R77        2.87704  -0.00013  -0.00010   0.00031   0.00021   2.87725
   R78        2.09298  -0.00002  -0.00003   0.00001  -0.00002   2.09296
    A1        2.02365  -0.00008  -0.00017   0.00034   0.00016   2.02381
    A2        1.93088   0.00009   0.00000  -0.00027  -0.00027   1.93061
    A3        1.87588   0.00029   0.00180   0.00025   0.00205   1.87793
    A4        1.97498   0.00008  -0.00198  -0.00091  -0.00290   1.97208
    A5        1.84278  -0.00007  -0.00011   0.00063   0.00052   1.84329
    A6        1.79569  -0.00035   0.00087   0.00006   0.00092   1.79661
    A7        2.07472  -0.00008   0.00146   0.00210   0.00352   2.07824
    A8        1.89704  -0.00007  -0.00002  -0.00028  -0.00030   1.89674
    A9        2.19076  -0.00031  -0.00370  -0.00295  -0.00668   2.18408
   A10        2.11277   0.00012   0.00296   0.00241   0.00535   2.11812
   A11        1.97255   0.00017   0.00163   0.00092   0.00252   1.97507
   A12        2.06478  -0.00008   0.00036  -0.00014   0.00022   2.06501
   A13        1.95265   0.00008   0.00082   0.00161   0.00242   1.95507
   A14        1.86006   0.00016  -0.00007  -0.00009  -0.00015   1.85991
   A15        1.83633  -0.00021  -0.00102   0.00068  -0.00034   1.83599
   A16        1.94905  -0.00025  -0.00083  -0.00136  -0.00218   1.94686
   A17        1.92630   0.00010   0.00042   0.00000   0.00043   1.92673
   A18        1.93550   0.00012   0.00068  -0.00072  -0.00005   1.93545
   A19        1.96881  -0.00016   0.00011   0.00135   0.00143   1.97024
   A20        1.91464   0.00009   0.00038   0.00003   0.00041   1.91505
   A21        1.90072   0.00002   0.00049  -0.00024   0.00026   1.90098
   A22        1.87894   0.00005  -0.00076  -0.00064  -0.00139   1.87755
   A23        1.92472   0.00003  -0.00034  -0.00030  -0.00063   1.92409
   A24        1.87362  -0.00003   0.00010  -0.00027  -0.00018   1.87345
   A25        1.99430  -0.00001  -0.00036  -0.00145  -0.00181   1.99249
   A26        1.87851   0.00007   0.00069   0.00046   0.00115   1.87966
   A27        1.89155  -0.00007   0.00068   0.00026   0.00094   1.89249
   A28        1.90905   0.00000  -0.00067  -0.00012  -0.00079   1.90826
   A29        1.91404   0.00001  -0.00045   0.00049   0.00004   1.91408
   A30        1.87233   0.00000   0.00018   0.00046   0.00064   1.87297
   A31        1.98552  -0.00016   0.00023   0.00124   0.00147   1.98699
   A32        1.88352   0.00003  -0.00032  -0.00048  -0.00080   1.88272
   A33        1.89068   0.00001  -0.00058  -0.00026  -0.00084   1.88984
   A34        1.91469   0.00007   0.00066  -0.00008   0.00058   1.91527
   A35        1.90003   0.00005  -0.00057  -0.00035  -0.00092   1.89911
   A36        1.88697   0.00000   0.00060  -0.00013   0.00047   1.88744
   A37        2.03712   0.00013  -0.00102  -0.00046  -0.00147   2.03565
   A38        2.11313  -0.00016   0.00007   0.00007   0.00014   2.11327
   A39        2.12982   0.00003   0.00066   0.00037   0.00101   2.13083
   A40        2.20583  -0.00058  -0.00003   0.00007   0.00005   2.20588
   A41        2.05913   0.00012  -0.00027  -0.00005  -0.00033   2.05880
   A42        2.01808   0.00046   0.00028  -0.00002   0.00027   2.01835
   A43        1.94607   0.00002   0.00009   0.00120   0.00128   1.94736
   A44        1.91666   0.00002   0.00035  -0.00001   0.00033   1.91700
   A45        1.91889   0.00001  -0.00046  -0.00072  -0.00118   1.91771
   A46        1.91767  -0.00007   0.00014   0.00024   0.00038   1.91805
   A47        1.89129   0.00003  -0.00061  -0.00037  -0.00098   1.89031
   A48        1.87161   0.00000   0.00051  -0.00041   0.00010   1.87171
   A49        1.96724  -0.00002  -0.00315  -0.00051  -0.00366   1.96358
   A50        1.92828  -0.00051   0.00272   0.00076   0.00348   1.93176
   A51        1.87448   0.00023   0.00068   0.00033   0.00101   1.87549
   A52        1.94329   0.00043   0.00025  -0.00045  -0.00019   1.94310
   A53        1.86710  -0.00014  -0.00027   0.00023  -0.00004   1.86706
   A54        1.87889   0.00001  -0.00020  -0.00035  -0.00055   1.87834
   A55        1.93767  -0.00003  -0.00025  -0.00002  -0.00026   1.93741
   A56        1.90707  -0.00003   0.00014   0.00032   0.00047   1.90754
   A57        1.92074   0.00002   0.00082   0.00019   0.00101   1.92175
   A58        1.91704   0.00003  -0.00002  -0.00027  -0.00029   1.91675
   A59        1.91152   0.00001  -0.00059  -0.00051  -0.00110   1.91042
   A60        1.86852   0.00000  -0.00010   0.00030   0.00020   1.86872
   A61        1.94601   0.00000   0.00083  -0.00052   0.00033   1.94633
   A62        2.11363  -0.00006   0.00015   0.00069   0.00083   2.11446
   A63        2.22264   0.00007  -0.00099  -0.00014  -0.00112   2.22152
   A64        1.95031   0.00003  -0.00127  -0.00020  -0.00148   1.94884
   A65        1.89469  -0.00003   0.00200   0.00018   0.00219   1.89687
   A66        1.91870   0.00000  -0.00155   0.00008  -0.00146   1.91724
   A67        1.90975   0.00000  -0.00021   0.00026   0.00006   1.90980
   A68        1.91531  -0.00003   0.00119   0.00003   0.00122   1.91653
   A69        1.87334   0.00002  -0.00011  -0.00035  -0.00046   1.87288
   A70        2.10229   0.00014  -0.00002  -0.00066  -0.00068   2.10160
   A71        2.09473  -0.00013   0.00052   0.00047   0.00099   2.09572
   A72        2.08612  -0.00001  -0.00051   0.00020  -0.00031   2.08581
   A73        2.10713  -0.00005   0.00033  -0.00078  -0.00044   2.10669
   A74        2.09551   0.00003  -0.00032   0.00091   0.00059   2.09610
   A75        2.08035   0.00002  -0.00001  -0.00016  -0.00017   2.08018
   A76        1.93484   0.00000   0.00010  -0.00009   0.00001   1.93485
   A77        1.92219  -0.00001   0.00013   0.00000   0.00013   1.92232
   A78        1.93212   0.00000   0.00025   0.00003   0.00028   1.93239
   A79        1.89218   0.00000  -0.00008   0.00004  -0.00004   1.89214
   A80        1.88999   0.00000  -0.00022   0.00005  -0.00017   1.88982
   A81        1.89134   0.00001  -0.00020  -0.00002  -0.00022   1.89112
   A82        1.93154  -0.00001   0.00060  -0.00002   0.00058   1.93212
   A83        1.92089   0.00000   0.00047   0.00009   0.00055   1.92144
   A84        1.93503  -0.00001  -0.00006  -0.00013  -0.00019   1.93484
   A85        1.89445   0.00001   0.00011   0.00008   0.00019   1.89464
   A86        1.88789   0.00001  -0.00099   0.00005  -0.00094   1.88695
   A87        1.89294   0.00001  -0.00017  -0.00005  -0.00022   1.89271
   A88        2.10497  -0.00007   0.00021  -0.00015   0.00006   2.10503
   A89        2.07701   0.00002   0.00101   0.00002   0.00102   2.07803
   A90        2.10072   0.00005  -0.00132   0.00008  -0.00124   2.09947
   A91        2.09554  -0.00002   0.00049   0.00003   0.00052   2.09606
   A92        2.09463   0.00000   0.00055  -0.00018   0.00037   2.09500
   A93        2.09302   0.00002  -0.00105   0.00016  -0.00089   2.09212
   A94        2.10119   0.00003  -0.00011   0.00013   0.00002   2.10121
   A95        2.09335   0.00000   0.00000  -0.00024  -0.00024   2.09311
   A96        2.08864  -0.00003   0.00011   0.00011   0.00022   2.08885
   A97        2.10062  -0.00003   0.00011   0.00000   0.00011   2.10073
   A98        2.08805   0.00000  -0.00007   0.00018   0.00011   2.08816
   A99        2.09451   0.00003  -0.00004  -0.00018  -0.00022   2.09430
   A100       2.09571   0.00005  -0.00105  -0.00058  -0.00163   2.09408
   A101       2.10685  -0.00015   0.00072   0.00056   0.00127   2.10812
   A102       2.08061   0.00010   0.00035   0.00003   0.00038   2.08098
   A103       2.10976  -0.00002  -0.00022  -0.00005  -0.00027   2.10949
   A104       2.08919   0.00002  -0.00056  -0.00002  -0.00058   2.08861
   A105       2.08418   0.00000   0.00077   0.00006   0.00083   2.08501
   A106       2.08767   0.00002  -0.00024  -0.00001  -0.00025   2.08742
   A107       2.10492  -0.00002  -0.00037  -0.00005  -0.00042   2.10450
   A108       2.09060   0.00000   0.00060   0.00007   0.00067   2.09127
   A109       2.09659  -0.00003   0.00022  -0.00002   0.00020   2.09679
   A110       2.09313   0.00001  -0.00007  -0.00026  -0.00033   2.09279
   A111       2.09347   0.00002  -0.00015   0.00028   0.00014   2.09361
   A112       2.09688   0.00001  -0.00019   0.00014  -0.00006   2.09682
   A113       2.09214   0.00000   0.00012  -0.00010   0.00001   2.09216
   A114       2.09416  -0.00001   0.00008  -0.00003   0.00004   2.09421
   A115       2.09073   0.00000  -0.00002  -0.00009  -0.00011   2.09063
   A116       2.09590   0.00000  -0.00001   0.00002   0.00002   2.09591
   A117       2.09656   0.00000   0.00003   0.00006   0.00009   2.09665
   A118       2.04641   0.00018  -0.00125  -0.00068  -0.00194   2.04447
   A119       2.09922  -0.00020   0.00149   0.00068   0.00217   2.10139
   A120       2.13724   0.00002  -0.00022   0.00006  -0.00016   2.13707
   A121       2.07911   0.00003  -0.00010   0.00004  -0.00006   2.07904
   A122       2.09718   0.00003  -0.00057  -0.00054  -0.00111   2.09607
   A123       2.10688  -0.00006   0.00066   0.00050   0.00116   2.10804
   A124       2.06664  -0.00003   0.00029  -0.00007   0.00021   2.06686
   A125       2.11170  -0.00003  -0.00010   0.00033   0.00022   2.11192
   A126       2.10481   0.00007  -0.00021  -0.00028  -0.00050   2.10430
   A127       2.07670   0.00001  -0.00015   0.00007  -0.00009   2.07661
   A128       2.09536   0.00011  -0.00167   0.00048  -0.00122   2.09414
   A129       2.11110  -0.00012   0.00188  -0.00052   0.00134   2.11244
   A130       2.14189   0.00004  -0.00018   0.00003  -0.00015   2.14175
   A131       2.03231   0.00001   0.00035  -0.00016   0.00019   2.03250
   A132       2.10899  -0.00004  -0.00017   0.00012  -0.00006   2.10893
   A133       1.82381   0.00003  -0.00038  -0.00052  -0.00090   1.82290
   A134       1.81953   0.00001   0.00044  -0.00008   0.00036   1.81989
   A135       1.99031   0.00003  -0.00081  -0.00030  -0.00111   1.98920
   A136       1.82286   0.00007  -0.00037   0.00033  -0.00005   1.82281
   A137       2.00345  -0.00005   0.00040  -0.00052  -0.00012   2.00334
   A138       1.98381  -0.00008   0.00068   0.00107   0.00175   1.98556
    D1        2.61426   0.00017   0.01996   0.00873   0.02868   2.64294
    D2       -0.66436  -0.00001   0.02840   0.01246   0.04086  -0.62350
    D3        0.30989   0.00012   0.02197   0.00931   0.03127   0.34116
    D4       -2.96873  -0.00005   0.03041   0.01304   0.04345  -2.92527
    D5       -1.66978   0.00036   0.02248   0.00893   0.03140  -1.63837
    D6        1.33479   0.00019   0.03092   0.01266   0.04359   1.37838
    D7        1.16977   0.00003  -0.00567  -0.00893  -0.01460   1.15518
    D8       -1.94513  -0.00006  -0.00661  -0.01109  -0.01770  -1.96283
    D9       -2.94334   0.00006  -0.00494  -0.00803  -0.01297  -2.95631
   D10        0.22494  -0.00003  -0.00588  -0.01019  -0.01608   0.20887
   D11       -0.86890  -0.00003  -0.00682  -0.00876  -0.01558  -0.88448
   D12        2.29938  -0.00012  -0.00776  -0.01092  -0.01869   2.28069
   D13       -0.72164  -0.00002   0.00532   0.01036   0.01569  -0.70595
   D14        1.41333  -0.00017   0.00475   0.00960   0.01436   1.42769
   D15       -2.81362  -0.00006   0.00500   0.00906   0.01406  -2.79956
   D16       -2.89743   0.00005  -0.00366  -0.00622  -0.00989  -2.90731
   D17        0.28678  -0.00012  -0.00359  -0.00701  -0.01061   0.27617
   D18       -0.74190   0.00002  -0.02095  -0.00515  -0.02609  -0.76799
   D19        2.48267   0.00003  -0.01709  -0.00485  -0.02194   2.46073
   D20       -0.90210   0.00009  -0.03102  -0.01991  -0.05094  -0.95304
   D21        2.24661  -0.00005  -0.03393  -0.02113  -0.05506   2.19155
   D22        2.36698   0.00026  -0.03901  -0.02352  -0.06252   2.30446
   D23       -0.76749   0.00011  -0.04192  -0.02473  -0.06664  -0.83413
   D24       -3.10992  -0.00015   0.00097   0.00055   0.00152  -3.10840
   D25        0.00436  -0.00006   0.00196   0.00277   0.00473   0.00909
   D26       -0.00418   0.00001  -0.00052  -0.00123  -0.00174  -0.00592
   D27        3.13841   0.00004   0.00219   0.00040   0.00259   3.14101
   D28        0.74801   0.00012  -0.00252  -0.00611  -0.00864   0.73937
   D29       -1.34641   0.00009  -0.00190  -0.00620  -0.00810  -1.35451
   D30        2.89088   0.00006  -0.00252  -0.00576  -0.00828   2.88260
   D31       -1.33527   0.00003  -0.00243  -0.00616  -0.00859  -1.34386
   D32        2.85350   0.00001  -0.00181  -0.00626  -0.00806   2.84544
   D33        0.80760  -0.00002  -0.00243  -0.00581  -0.00823   0.79937
   D34        2.78641  -0.00003  -0.00302  -0.00426  -0.00728   2.77913
   D35        0.69200  -0.00005  -0.00240  -0.00436  -0.00675   0.68525
   D36       -1.35390  -0.00008  -0.00302  -0.00391  -0.00693  -1.36083
   D37        2.92628  -0.00001  -0.01310  -0.01586  -0.02895   2.89733
   D38        0.80253  -0.00006  -0.01251  -0.01510  -0.02760   0.77493
   D39       -1.21715  -0.00006  -0.01342  -0.01602  -0.02943  -1.24658
   D40       -1.21967   0.00004  -0.01263  -0.01475  -0.02739  -1.24706
   D41        2.93977   0.00000  -0.01205  -0.01399  -0.02604   2.91373
   D42        0.92009   0.00000  -0.01296  -0.01491  -0.02787   0.89222
   D43        0.93664   0.00008  -0.01219  -0.01625  -0.02844   0.90820
   D44       -1.18711   0.00004  -0.01160  -0.01549  -0.02709  -1.21420
   D45        3.07640   0.00004  -0.01251  -0.01641  -0.02892   3.04747
   D46        0.79302  -0.00005   0.00802   0.00914   0.01716   0.81018
   D47        2.92185  -0.00005   0.00878   0.00951   0.01828   2.94013
   D48       -1.32226  -0.00002   0.00902   0.00896   0.01796  -1.30429
   D49       -1.31634  -0.00008   0.00743   0.00680   0.01424  -1.30211
   D50        0.81249  -0.00008   0.00818   0.00717   0.01536   0.82785
   D51        2.85156  -0.00005   0.00842   0.00662   0.01504   2.86661
   D52        2.79754   0.00007   0.00771   0.00906   0.01677   2.81431
   D53       -1.35682   0.00008   0.00847   0.00943   0.01789  -1.33892
   D54        0.68226   0.00010   0.00870   0.00888   0.01757   0.69983
   D55        2.84438  -0.00006   0.00127  -0.00140  -0.00012   2.84425
   D56       -0.38105  -0.00008  -0.00265  -0.00171  -0.00436  -0.38541
   D57       -1.32398   0.00000   0.00130  -0.00096   0.00034  -1.32364
   D58        1.73378  -0.00003  -0.00262  -0.00127  -0.00390   1.72988
   D59        0.71497   0.00000   0.00080  -0.00181  -0.00100   0.71396
   D60       -2.51046  -0.00002  -0.00313  -0.00212  -0.00524  -2.51570
   D61       -2.98070  -0.00015  -0.02941  -0.02243  -0.05184  -3.03254
   D62        1.17268  -0.00008  -0.02988  -0.02353  -0.05341   1.11927
   D63       -0.88266  -0.00009  -0.03043  -0.02259  -0.05302  -0.93568
   D64       -0.87383  -0.00007  -0.02926  -0.02290  -0.05216  -0.92599
   D65       -3.00363   0.00000  -0.02973  -0.02400  -0.05373  -3.05736
   D66        1.22421  -0.00001  -0.03028  -0.02307  -0.05334   1.17087
   D67        1.17502  -0.00006  -0.02970  -0.02213  -0.05182   1.12319
   D68       -0.95479   0.00001  -0.03017  -0.02323  -0.05339  -1.00818
   D69       -3.01012  -0.00001  -0.03072  -0.02229  -0.05301  -3.06313
   D70        3.13957   0.00001   0.01138   0.00624   0.01762  -3.12600
   D71       -1.02661   0.00002   0.01129   0.00611   0.01740  -1.00921
   D72        1.02036   0.00001   0.01173   0.00677   0.01850   1.03886
   D73        1.02808   0.00003   0.01116   0.00607   0.01723   1.04531
   D74       -3.13809   0.00004   0.01107   0.00593   0.01701  -3.12109
   D75       -1.09113   0.00003   0.01151   0.00660   0.01811  -1.07302
   D76       -1.03356  -0.00004   0.01038   0.00648   0.01686  -1.01670
   D77        1.08345  -0.00003   0.01030   0.00634   0.01664   1.10009
   D78        3.13041  -0.00004   0.01073   0.00701   0.01774  -3.13503
   D79       -0.13018  -0.00007   0.00118   0.00517   0.00634  -0.12383
   D80        2.99256  -0.00001   0.00057   0.00488   0.00544   2.99800
   D81        3.09885  -0.00006   0.00532   0.00552   0.01084   3.10970
   D82       -0.06159   0.00000   0.00471   0.00523   0.00994  -0.05165
   D83        0.98944  -0.00001   0.00674   0.00244   0.00917   0.99861
   D84       -1.19706  -0.00016   0.00665   0.00283   0.00949  -1.18757
   D85        3.04150  -0.00004   0.00503   0.00263   0.00766   3.04917
   D86       -2.13368  -0.00007   0.00734   0.00272   0.01006  -2.12362
   D87        1.96300  -0.00023   0.00726   0.00311   0.01037   1.97337
   D88       -0.08162  -0.00010   0.00564   0.00292   0.00855  -0.07307
   D89        0.13384   0.00012  -0.00152  -0.00103  -0.00256   0.13128
   D90       -2.95788  -0.00007  -0.00150  -0.00195  -0.00345  -2.96133
   D91       -3.02459   0.00017  -0.00207  -0.00129  -0.00337  -3.02796
   D92        0.16688  -0.00002  -0.00205  -0.00221  -0.00426   0.16262
   D93       -1.96363   0.00002   0.01011  -0.00835   0.00176  -1.96187
   D94        1.19933   0.00003   0.00976  -0.00676   0.00300   1.20233
   D95        0.16559   0.00000   0.01070  -0.00739   0.00331   0.16890
   D96       -2.95463   0.00001   0.01035  -0.00580   0.00455  -2.95008
   D97        2.20534  -0.00002   0.01103  -0.00796   0.00307   2.20842
   D98       -0.91488  -0.00001   0.01069  -0.00637   0.00431  -0.91056
   D99        1.31519   0.00017   0.00794   0.00893   0.01687   1.33206
   D100      -2.86027   0.00017   0.00821   0.00925   0.01746  -2.84280
   D101      -0.81590   0.00018   0.00837   0.00898   0.01735  -0.79855
   D102      -2.78967  -0.00019   0.00934   0.00919   0.01854  -2.77113
   D103      -0.68194  -0.00019   0.00961   0.00952   0.01913  -0.66281
   D104       1.36242  -0.00017   0.00977   0.00924   0.01901   1.38144
   D105      -0.74122  -0.00002   0.00907   0.00866   0.01774  -0.72348
   D106       1.36651  -0.00002   0.00934   0.00899   0.01833   1.38484
   D107      -2.87231   0.00000   0.00950   0.00871   0.01821  -2.85410
   D108       1.34302  -0.00028   0.01269   0.00672   0.01941   1.36244
   D109      -1.78843  -0.00017   0.01332   0.00691   0.02023  -1.76820
   D110      -0.85698  -0.00019   0.01457   0.00715   0.02172  -0.83526
   D111       2.29475  -0.00008   0.01519   0.00734   0.02253   2.31729
   D112      -2.89827  -0.00027   0.01487   0.00733   0.02221  -2.87606
   D113       0.25347  -0.00016   0.01550   0.00752   0.02303   0.27649
   D114      -1.05036  -0.00001   0.00049  -0.00064  -0.00015  -1.05052
   D115       3.13875  -0.00001   0.00044  -0.00063  -0.00019   3.13856
   D116       1.04748  -0.00001   0.00044  -0.00062  -0.00018   1.04730
   D117       3.12167   0.00002   0.00048  -0.00085  -0.00037   3.12130
   D118       1.02760   0.00002   0.00043  -0.00084  -0.00041   1.02719
   D119      -1.06367   0.00002   0.00044  -0.00083  -0.00040  -1.06407
   D120       1.07425   0.00000   0.00096  -0.00076   0.00020   1.07445
   D121      -1.01982   0.00000   0.00092  -0.00075   0.00017  -1.01966
   D122      -3.11110   0.00000   0.00092  -0.00074   0.00018  -3.11092
   D123      -1.00082  -0.00002   0.01642   0.00928   0.02571  -0.97511
   D124      -3.09476  -0.00001   0.01560   0.00915   0.02474  -3.07002
   D125       1.09413  -0.00002   0.01554   0.00924   0.02478   1.11892
   D126      -3.09975   0.00000   0.01487   0.00901   0.02388  -3.07587
   D127       1.08949   0.00000   0.01405   0.00887   0.02291   1.11240
   D128      -1.00480   0.00000   0.01399   0.00897   0.02295  -0.98185
   D129       1.13221  -0.00001   0.01443   0.00927   0.02370   1.15591
   D130      -0.96173  -0.00001   0.01361   0.00913   0.02273  -0.93900
   D131      -3.05602  -0.00001   0.01355   0.00922   0.02277  -3.03325
   D132      -3.07534   0.00021  -0.00193   0.00011  -0.00182  -3.07715
   D133       0.03291   0.00006  -0.00527  -0.00192  -0.00720   0.02571
   D134       0.05616   0.00010  -0.00255  -0.00007  -0.00262   0.05354
   D135      -3.11878  -0.00005  -0.00589  -0.00211  -0.00800  -3.12678
   D136       3.11798  -0.00010   0.00147  -0.00084   0.00063   3.11861
   D137      -0.02150  -0.00009   0.00121  -0.00114   0.00007  -0.02142
   D138      -0.01357   0.00001   0.00209  -0.00065   0.00144  -0.01212
   D139       3.13015   0.00002   0.00183  -0.00094   0.00089   3.13103
   D140      -3.11707   0.00000   0.00087   0.00240   0.00327  -3.11380
   D141       0.02792  -0.00002   0.00185   0.00292   0.00478   0.03269
   D142       0.00333   0.00000   0.00121   0.00084   0.00205   0.00538
   D143      -3.13486  -0.00002   0.00219   0.00136   0.00356  -3.13131
   D144       3.12044   0.00000  -0.00063  -0.00206  -0.00269   3.11775
   D145      -0.02129   0.00000  -0.00104  -0.00170  -0.00275  -0.02404
   D146      -0.00010   0.00001  -0.00097  -0.00049  -0.00147  -0.00157
   D147       3.14134   0.00001  -0.00139  -0.00013  -0.00152   3.13982
   D148       3.08639  -0.00029  -0.00136  -0.00039  -0.00175   3.08464
   D149      -0.06221  -0.00015   0.00150   0.00081   0.00231  -0.05990
   D150      -0.02140  -0.00014   0.00198   0.00167   0.00365  -0.01775
   D151       3.11318   0.00000   0.00485   0.00287   0.00771   3.12090
   D152      -0.02273  -0.00008  -0.00061   0.00062   0.00001  -0.02272
   D153       3.13038  -0.00003  -0.00017   0.00140   0.00123   3.13161
   D154       3.11674  -0.00008  -0.00034   0.00092   0.00057   3.11732
   D155      -0.01333  -0.00004   0.00009   0.00170   0.00179  -0.01154
   D156      -0.00372   0.00000  -0.00066  -0.00052  -0.00118  -0.00489
   D157       3.13709  -0.00001  -0.00048  -0.00051  -0.00099   3.13610
   D158       3.13449   0.00002  -0.00164  -0.00104  -0.00268   3.13181
   D159      -0.00789   0.00001  -0.00146  -0.00102  -0.00249  -0.01038
   D160      -0.00275  -0.00001   0.00019  -0.00018   0.00001  -0.00274
   D161       3.13942   0.00000  -0.00003  -0.00009  -0.00012   3.13930
   D162       3.13899  -0.00001   0.00060  -0.00054   0.00006   3.13905
   D163      -0.00203   0.00000   0.00038  -0.00045  -0.00007  -0.00210
   D164      -3.12291   0.00023   0.00285   0.00038   0.00323  -3.11968
   D165       0.02156   0.00017   0.00352  -0.00035   0.00317   0.02473
   D166       0.02574   0.00008  -0.00002  -0.00082  -0.00085   0.02489
   D167      -3.11298   0.00003   0.00065  -0.00155  -0.00091  -3.11389
   D168       0.01635   0.00003  -0.00043   0.00012  -0.00030   0.01604
   D169      -3.12810   0.00009  -0.00109   0.00084  -0.00025  -3.12834
   D170      -3.13673  -0.00002  -0.00087  -0.00066  -0.00153  -3.13826
   D171       0.00201   0.00004  -0.00153   0.00006  -0.00147   0.00054
   D172       0.00084   0.00001  -0.00014  -0.00016  -0.00031   0.00053
   D173      -3.14096   0.00000   0.00015  -0.00026  -0.00011  -3.14108
   D174      -3.13997   0.00001  -0.00032  -0.00018  -0.00050  -3.14046
   D175       0.00142   0.00000  -0.00003  -0.00028  -0.00030   0.00111
   D176       0.00238   0.00000   0.00038   0.00051   0.00089   0.00327
   D177      -3.13900   0.00000   0.00008   0.00061   0.00070  -3.13831
   D178      -3.13979  -0.00001   0.00060   0.00042   0.00102  -3.13877
   D179       0.00201  -0.00001   0.00031   0.00052   0.00082   0.00284
   D180       3.11047   0.00016   0.00015   0.00088   0.00104   3.11151
   D181      -0.03750   0.00011  -0.00124   0.00012  -0.00111  -0.03861
   D182      -0.00300   0.00007  -0.00083  -0.00138  -0.00221  -0.00521
   D183       3.13222   0.00001  -0.00222  -0.00215  -0.00436   3.12785
   D184       0.00134  -0.00002  -0.00174  -0.00156  -0.00330  -0.00196
   D185       3.13420  -0.00006  -0.00551  -0.00454  -0.01005   3.12415
   D186      -3.13384   0.00004  -0.00034  -0.00079  -0.00113  -3.13496
   D187      -0.00098  -0.00001  -0.00411  -0.00377  -0.00788  -0.00886
   D188      -0.00117  -0.00003   0.00308   0.00300   0.00608   0.00491
   D189       3.13241  -0.00005   0.00954   0.00713   0.01668  -3.13410
   D190      -3.13406   0.00001   0.00684   0.00596   0.01280  -3.12127
   D191      -0.00049  -0.00001   0.01329   0.01009   0.02339   0.02291
   D192       0.00267   0.00004  -0.00203  -0.00167  -0.00370  -0.00103
   D193      -3.13997   0.00001  -0.00485  -0.00337  -0.00822   3.13499
   D194      -3.13084   0.00006  -0.00855  -0.00585  -0.01440   3.13795
   D195       0.00971   0.00002  -0.01138  -0.00755  -0.01892  -0.00921
   D196       1.10908   0.00004   0.12067   0.14473   0.26540   1.37448
   D197      -3.07058   0.00007   0.11983   0.14338   0.26320  -2.80738
   D198      -0.97350   0.00007   0.12017   0.14425   0.26443  -0.70908
   D199      -2.04069   0.00002   0.12726   0.14895   0.27621  -1.76448
   D200       0.06283   0.00005   0.12642   0.14759   0.27401   0.33684
   D201       2.15991   0.00005   0.12677   0.14847   0.27524   2.43515
         Item               Value     Threshold  Converged?
 Maximum Force            0.000577     0.000450     NO 
 RMS     Force            0.000108     0.000300     YES
 Maximum Displacement     0.719417     0.001800     NO 
 RMS     Displacement     0.087190     0.001200     NO 
 Predicted change in Energy=-5.421684D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.667637   -2.706509   -1.388345
      2          9           0       -7.034994    1.270440   -1.108630
      3          9           0       -7.054087    0.507559    0.922773
      4          9           0       -5.843795    2.239669    0.423711
      5          8           0        4.321975    1.311470    0.505304
      6          8           0        2.299334   -1.654481   -1.658874
      7          8           0        4.932352   -0.110895    2.011980
      8          8           0       -2.166162   -3.595946   -2.348948
      9          8           0       -0.579395   -1.899938   -1.796890
     10          7           0       -1.398792   -3.465513   -0.001785
     11          7           0       -4.038651   -2.102889   -0.349734
     12          6           0        3.365833    1.744658   -0.483725
     13          6           0        3.068689    0.652227   -1.510436
     14          6           0        2.099860    2.158343    0.282538
     15          6           0        4.014697    2.959147   -1.166497
     16          6           0        2.911106   -0.696204   -0.893407
     17          6           0        3.435986   -0.999167    0.320773
     18          6           0        1.106628    2.950516   -0.542687
     19          6           0        3.304501   -2.304158    1.045583
     20          6           0        5.463025    2.743478   -1.551620
     21          6           0        4.236294    0.030270    1.002789
     22          6           0        3.825993   -3.483542    0.225934
     23          6           0        1.885196   -2.527582    1.482399
     24          6           0       -0.023774    3.448508    0.290193
     25          6           0        6.040788    3.978375   -2.194708
     26          6           0        5.332490   -3.532769    0.218116
     27          6           0        0.923069   -2.958480    0.566394
     28          6           0        1.515074   -2.291860    2.811001
     29          6           0       -1.318430    2.952080    0.107265
     30          6           0        0.196809    4.443757    1.251113
     31          6           0       -0.424597   -3.095117    0.952689
     32          6           0        0.191948   -2.472751    3.210618
     33          6           0       -0.782930   -2.861862    2.296961
     34          6           0       -2.377583    3.446584    0.867717
     35          6           0       -0.861460    4.933653    2.013294
     36          6           0       -2.151433    4.437379    1.821775
     37          6           0       -2.953648   -1.591583   -0.981764
     38          6           0       -2.855487   -0.235777   -1.331880
     39          6           0       -3.915663    0.625182   -1.025866
     40          6           0       -5.034603    0.097555   -0.383635
     41          6           0       -5.054037   -1.277608   -0.062016
     42          6           0       -6.212486    1.000129   -0.042778
     43          1           0        3.912075    0.589612   -2.253460
     44          1           0        2.141669    0.929793   -2.079195
     45          1           0        2.421364    2.771796    1.167522
     46          1           0        1.607101    1.232164    0.679650
     47          1           0        3.411930    3.202964   -2.080559
     48          1           0        3.953196    3.831974   -0.464452
     49          1           0        0.713138    2.313934   -1.379502
     50          1           0        1.618335    3.836650   -1.010087
     51          1           0        3.945504   -2.240781    1.979807
     52          1           0        6.055358    2.478887   -0.634814
     53          1           0        5.548907    1.878113   -2.260225
     54          1           0        3.423882   -4.433658    0.667146
     55          1           0        3.442315   -3.415541   -0.826238
     56          1           0        5.476810    4.245254   -3.121169
     57          1           0        7.109171    3.804660   -2.469844
     58          1           0        5.994808    4.847103   -1.494095
     59          1           0        1.520105   -1.258957   -2.089907
     60          1           0        5.757136   -2.569095   -0.154302
     61          1           0        5.685919   -4.357423   -0.446885
     62          1           0        5.729920   -3.713072    1.246507
     63          1           0        1.226129   -3.155848   -0.476785
     64          1           0        2.268802   -1.961472    3.542884
     65          1           0       -1.503939    2.162974   -0.637729
     66          1           0        1.212816    4.838572    1.402468
     67          1           0       -0.089628   -2.294387    4.259803
     68          1           0       -1.824575   -2.987510    2.628494
     69          1           0       -3.395156    3.053481    0.713426
     70          1           0       -0.678708    5.713671    2.767132
     71          1           0       -2.987229    4.826421    2.421370
     72          1           0       -1.994817   -4.200463    0.311270
     73          1           0       -1.948763    0.141569   -1.834067
     74          1           0       -3.864654    1.698302   -1.271842
     75          1           0       -5.924694   -1.727703    0.453769
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0985384      0.0534640      0.0410424
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2841.7038669286 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440864368437     A.U. after   14 cycles
             Convg  =    0.9502D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000524835    0.000318768   -0.000923429
      2        9           0.000202414   -0.000085744   -0.000109566
      3        9          -0.000052553    0.000459138    0.000023245
      4        9           0.000003316    0.000069159    0.000023456
      5        8          -0.000174308   -0.000080989   -0.000338506
      6        8           0.000062095    0.000333879    0.000418136
      7        8           0.000167414   -0.000357169   -0.000306684
      8        8          -0.000506147   -0.000270941    0.000444768
      9        8           0.000789023   -0.000003665    0.000168479
     10        7          -0.000581509    0.000366919    0.000301058
     11        7           0.000164173   -0.000215235   -0.000140977
     12        6          -0.000414807    0.000130176    0.000075298
     13        6          -0.000079499    0.000071415    0.000035337
     14        6          -0.000013631   -0.000254129   -0.000006048
     15        6           0.000254517    0.000545056    0.000262520
     16        6           0.000111835    0.000197548    0.000369058
     17        6          -0.000282846   -0.000872460   -0.000177744
     18        6          -0.000405930   -0.000146845   -0.000218136
     19        6          -0.000543306    0.001007488    0.000232306
     20        6           0.000298732    0.000023554    0.000116345
     21        6           0.000221639    0.000371782   -0.000308167
     22        6          -0.000347672   -0.000133290   -0.000072352
     23        6           0.000269644   -0.000656244   -0.000130737
     24        6           0.000146506    0.000027829    0.000136446
     25        6          -0.000029077   -0.000088965   -0.000039600
     26        6          -0.000075170    0.000040903   -0.000047884
     27        6           0.000234851   -0.000493501   -0.000193943
     28        6          -0.000044288    0.000211033    0.000266139
     29        6          -0.000011739    0.000229492   -0.000002566
     30        6          -0.000075780   -0.000010493   -0.000014658
     31        6           0.000330150   -0.000380395    0.000301320
     32        6          -0.000074615   -0.000141482   -0.000093526
     33        6           0.000183236    0.000355573   -0.000417542
     34        6           0.000264258   -0.000077429   -0.000019330
     35        6          -0.000020904    0.000086488    0.000005743
     36        6           0.000067620   -0.000087924    0.000044120
     37        6           0.000328852   -0.000196710    0.000362025
     38        6          -0.000056856    0.000278271    0.000148654
     39        6           0.000335028    0.000308144    0.000462584
     40        6          -0.000792922   -0.000502846   -0.000558679
     41        6           0.000178287    0.000114231    0.000145166
     42        6          -0.000111856    0.000083671    0.000275735
     43        1           0.000092509   -0.000067821    0.000042950
     44        1          -0.000047718    0.000045877   -0.000042059
     45        1           0.000049757   -0.000020508   -0.000030992
     46        1           0.000006903    0.000106479    0.000045951
     47        1           0.000012485    0.000091150    0.000089328
     48        1           0.000029713   -0.000032053    0.000142219
     49        1           0.000023129   -0.000075625   -0.000065218
     50        1           0.000242087    0.000160323    0.000128367
     51        1           0.000062703   -0.000134055   -0.000246971
     52        1           0.000088584   -0.000086524    0.000015616
     53        1           0.000029696   -0.000072227    0.000071727
     54        1           0.000060720   -0.000003051    0.000153656
     55        1          -0.000118518    0.000070153   -0.000007048
     56        1           0.000009545    0.000017629    0.000041128
     57        1           0.000047441   -0.000001550    0.000005976
     58        1           0.000021517    0.000040616    0.000006078
     59        1           0.000032209   -0.000146504   -0.000113931
     60        1           0.000117989    0.000014634   -0.000055726
     61        1           0.000035134   -0.000011863    0.000024370
     62        1           0.000049331   -0.000056474   -0.000023155
     63        1          -0.000092184    0.000276740   -0.000125104
     64        1          -0.000027145    0.000009305   -0.000102078
     65        1          -0.000000617   -0.000117109   -0.000118213
     66        1          -0.000034513    0.000014927   -0.000043187
     67        1           0.000097245    0.000073349    0.000003519
     68        1          -0.000014048    0.000064654    0.000010352
     69        1          -0.000039653   -0.000049043    0.000106058
     70        1          -0.000019872   -0.000042638    0.000001966
     71        1           0.000004902   -0.000021193    0.000012379
     72        1           0.000177708   -0.000370554    0.000127725
     73        1           0.000033422   -0.000119200   -0.000129069
     74        1          -0.000224063   -0.000026669   -0.000310914
     75        1          -0.000099737   -0.000105231   -0.000113563
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001007488 RMS     0.000240186

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002163992 RMS     0.000319001
 Search for a local minimum.
 Step number  47 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   46   47
 DE=  1.45D-05 DEPred=-5.42D-05 R=-2.68D-01
 Trust test=-2.68D-01 RLast= 7.18D-01 DXMaxT set to 3.59D-01
     Eigenvalues ---    0.00029   0.00104   0.00216   0.00248   0.00296
     Eigenvalues ---    0.00349   0.00392   0.00471   0.00483   0.00494
     Eigenvalues ---    0.00558   0.00660   0.00884   0.01126   0.01259
     Eigenvalues ---    0.01360   0.01462   0.01558   0.01580   0.01647
     Eigenvalues ---    0.01735   0.01778   0.01863   0.01963   0.02040
     Eigenvalues ---    0.02105   0.02149   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02158   0.02160   0.02166   0.02168
     Eigenvalues ---    0.02185   0.02213   0.02231   0.02247   0.02280
     Eigenvalues ---    0.02283   0.02367   0.02433   0.02827   0.03197
     Eigenvalues ---    0.03576   0.03702   0.03798   0.03799   0.04011
     Eigenvalues ---    0.04326   0.04563   0.04827   0.04880   0.04928
     Eigenvalues ---    0.04966   0.05132   0.05278   0.05517   0.05541
     Eigenvalues ---    0.05623   0.05653   0.05685   0.05708   0.05723
     Eigenvalues ---    0.06109   0.06592   0.07455   0.08133   0.08282
     Eigenvalues ---    0.08374   0.08515   0.08620   0.09300   0.09515
     Eigenvalues ---    0.09695   0.10114   0.10616   0.10644   0.11024
     Eigenvalues ---    0.12030   0.12124   0.12210   0.12321   0.12518
     Eigenvalues ---    0.12975   0.13829   0.15420   0.15628   0.15918
     Eigenvalues ---    0.15974   0.15994   0.15996   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16009
     Eigenvalues ---    0.16010   0.16034   0.16038   0.16065   0.16120
     Eigenvalues ---    0.16229   0.16380   0.17594   0.18485   0.18878
     Eigenvalues ---    0.20459   0.21184   0.21668   0.21903   0.21990
     Eigenvalues ---    0.22048   0.22164   0.22241   0.22437   0.22590
     Eigenvalues ---    0.22823   0.22977   0.23478   0.23523   0.23603
     Eigenvalues ---    0.23723   0.24166   0.24484   0.24694   0.24868
     Eigenvalues ---    0.24936   0.25219   0.25543   0.25908   0.26286
     Eigenvalues ---    0.26925   0.27462   0.28254   0.29190   0.29251
     Eigenvalues ---    0.29560   0.29652   0.30103   0.30231   0.30396
     Eigenvalues ---    0.31687   0.31976   0.32488   0.32989   0.33307
     Eigenvalues ---    0.33791   0.33884   0.33968   0.33987   0.34054
     Eigenvalues ---    0.34058   0.34141   0.34184   0.34211   0.34244
     Eigenvalues ---    0.34264   0.34268   0.34272   0.34283   0.34294
     Eigenvalues ---    0.34343   0.34513   0.34535   0.34811   0.35123
     Eigenvalues ---    0.35185   0.35191   0.35218   0.35254   0.35272
     Eigenvalues ---    0.35277   0.35359   0.35495   0.35610   0.35731
     Eigenvalues ---    0.35990   0.36420   0.37168   0.38467   0.39240
     Eigenvalues ---    0.40969   0.41970   0.42399   0.42553   0.42877
     Eigenvalues ---    0.43924   0.45005   0.45674   0.45900   0.46085
     Eigenvalues ---    0.46444   0.46497   0.46536   0.46627   0.47203
     Eigenvalues ---    0.47534   0.48303   0.48668   0.50335   0.51268
     Eigenvalues ---    0.51847   0.52177   0.52732   0.52940   0.53786
     Eigenvalues ---    0.56710   0.61974   0.67309   0.70701   0.79681
     Eigenvalues ---    0.88707   0.95171   0.98532   2.056991000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45   44   43
 RFO step:  Lambda=-4.41518729D-05.
 DIIS coeffs:      0.29400      0.64874     -0.08886     -0.76096      0.90708
 Maximum step size (   0.359) exceeded in Quadratic search.
    -- Step size scaled by   0.649
 Iteration  1 RMS(Cart)=  0.04720689 RMS(Int)=  0.00135493
 Iteration  2 RMS(Cart)=  0.00155529 RMS(Int)=  0.00000306
 Iteration  3 RMS(Cart)=  0.00000400 RMS(Int)=  0.00000170
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000170
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64723  -0.00072  -0.00090  -0.00017  -0.00107   2.64615
    R2        2.67364  -0.00080  -0.00112  -0.00011  -0.00123   2.67240
    R3        3.03000   0.00018   0.00081   0.00005   0.00085   3.03085
    R4        3.30685  -0.00007   0.00064   0.00013   0.00077   3.30762
    R5        2.59494   0.00021   0.00002  -0.00002   0.00000   2.59493
    R6        2.59327  -0.00004  -0.00008   0.00007  -0.00001   2.59326
    R7        2.59795  -0.00004   0.00004  -0.00008  -0.00004   2.59791
    R8        2.72543  -0.00033  -0.00015  -0.00032  -0.00047   2.72495
    R9        2.60227  -0.00026   0.00037  -0.00012   0.00025   2.60252
   R10        2.59003   0.00000  -0.00049   0.00015  -0.00034   2.58969
   R11        1.84132   0.00018   0.00011   0.00001   0.00012   1.84144
   R12        2.33202  -0.00045  -0.00016  -0.00007  -0.00023   2.33179
   R13        2.67065  -0.00069  -0.00052  -0.00013  -0.00065   2.67000
   R14        1.88348   0.00009   0.00047   0.00003   0.00051   1.88399
   R15        2.56204  -0.00019  -0.00020   0.00010  -0.00009   2.56195
   R16        2.53172  -0.00018  -0.00017  -0.00007  -0.00024   2.53149
   R17        2.88815  -0.00001   0.00004   0.00008   0.00012   2.88827
   R18        2.90366   0.00027  -0.00020   0.00031   0.00011   2.90377
   R19        2.90440  -0.00112  -0.00037  -0.00065  -0.00102   2.90338
   R20        2.81805  -0.00030   0.00020  -0.00010   0.00010   2.81815
   R21        2.12735  -0.00011  -0.00015  -0.00005  -0.00019   2.12716
   R22        2.12112  -0.00003   0.00001  -0.00006  -0.00005   2.12107
   R23        2.86282   0.00015  -0.00005   0.00027   0.00022   2.86304
   R24        2.12364  -0.00004   0.00006  -0.00008  -0.00002   2.12363
   R25        2.11979   0.00007   0.00021  -0.00003   0.00018   2.11998
   R26        2.86123  -0.00050  -0.00009  -0.00038  -0.00047   2.86076
   R27        2.11977  -0.00011  -0.00001  -0.00010  -0.00011   2.11965
   R28        2.11993   0.00009   0.00014  -0.00007   0.00007   2.12000
   R29        2.56441  -0.00092   0.00003  -0.00014  -0.00012   2.56429
   R30        2.83184  -0.00035   0.00028  -0.00022   0.00006   2.83190
   R31        2.78077  -0.00069  -0.00051  -0.00021  -0.00073   2.78005
   R32        2.81531   0.00022   0.00028  -0.00006   0.00022   2.81553
   R33        2.12149   0.00003   0.00021  -0.00011   0.00010   2.12159
   R34        2.12587  -0.00032  -0.00056  -0.00001  -0.00057   2.12530
   R35        2.88746  -0.00009  -0.00086   0.00041  -0.00045   2.88701
   R36        2.83783   0.00024   0.00093   0.00021   0.00114   2.83897
   R37        2.14438  -0.00026  -0.00032  -0.00007  -0.00039   2.14399
   R38        2.84863  -0.00003  -0.00001  -0.00005  -0.00005   2.84857
   R39        2.12239  -0.00006   0.00000  -0.00006  -0.00006   2.12233
   R40        2.11982  -0.00008  -0.00008  -0.00005  -0.00013   2.11969
   R41        2.84842  -0.00011  -0.00004   0.00002  -0.00002   2.84841
   R42        2.12044   0.00011   0.00031  -0.00010   0.00021   2.12065
   R43        2.12028  -0.00004  -0.00005  -0.00006  -0.00011   2.12018
   R44        2.63915   0.00001  -0.00001   0.00005   0.00004   2.63919
   R45        2.64409  -0.00001   0.00013   0.00005   0.00017   2.64426
   R46        2.64294   0.00019  -0.00005  -0.00001  -0.00006   2.64289
   R47        2.64733   0.00000   0.00006   0.00001   0.00006   2.64739
   R48        2.11077  -0.00004  -0.00002  -0.00003  -0.00005   2.11072
   R49        2.11051  -0.00004  -0.00002  -0.00003  -0.00006   2.11045
   R50        2.11080  -0.00003  -0.00003  -0.00003  -0.00006   2.11074
   R51        2.11082  -0.00007  -0.00011  -0.00002  -0.00013   2.11069
   R52        2.11041  -0.00002   0.00003  -0.00003   0.00000   2.11041
   R53        2.11113  -0.00005  -0.00006  -0.00002  -0.00008   2.11105
   R54        2.66183  -0.00027   0.00023  -0.00021   0.00002   2.66185
   R55        2.08643   0.00022   0.00015  -0.00003   0.00011   2.08655
   R56        2.63417   0.00005  -0.00010   0.00001  -0.00009   2.63408
   R57        2.08120  -0.00004  -0.00010  -0.00001  -0.00011   2.08109
   R58        2.63522   0.00029   0.00021   0.00000   0.00021   2.63543
   R59        2.08052   0.00001   0.00026  -0.00003   0.00023   2.08075
   R60        2.63266   0.00004  -0.00004  -0.00004  -0.00008   2.63258
   R61        2.07961   0.00003   0.00003  -0.00001   0.00002   2.07963
   R62        2.66570  -0.00048  -0.00017  -0.00002  -0.00019   2.66551
   R63        2.62975   0.00006   0.00009  -0.00008   0.00001   2.62977
   R64        2.08032  -0.00001   0.00001  -0.00002  -0.00001   2.08031
   R65        2.07932  -0.00003  -0.00001  -0.00004  -0.00005   2.07927
   R66        2.63415   0.00008   0.00007  -0.00001   0.00006   2.63421
   R67        2.08195  -0.00004  -0.00021   0.00004  -0.00017   2.08178
   R68        2.63683   0.00010   0.00005   0.00000   0.00005   2.63687
   R69        2.07878   0.00004   0.00005  -0.00002   0.00003   2.07881
   R70        2.07820   0.00002   0.00002  -0.00001   0.00000   2.07821
   R71        2.65265  -0.00011   0.00005  -0.00015  -0.00011   2.65254
   R72        2.64485  -0.00032   0.00013   0.00004   0.00016   2.64502
   R73        2.08447   0.00002   0.00001  -0.00004  -0.00003   2.08445
   R74        2.63404  -0.00046  -0.00035  -0.00019  -0.00054   2.63350
   R75        2.08273   0.00023   0.00001  -0.00003  -0.00001   2.08271
   R76        2.66906   0.00014   0.00027   0.00018   0.00045   2.66950
   R77        2.87725  -0.00043  -0.00011  -0.00004  -0.00014   2.87711
   R78        2.09296  -0.00013   0.00000  -0.00001  -0.00001   2.09295
    A1        2.02381  -0.00004  -0.00009  -0.00016  -0.00025   2.02356
    A2        1.93061   0.00000   0.00013   0.00009   0.00022   1.93083
    A3        1.87793   0.00053  -0.00108   0.00042  -0.00066   1.87727
    A4        1.97208   0.00008   0.00166  -0.00015   0.00151   1.97359
    A5        1.84329  -0.00060  -0.00025  -0.00020  -0.00045   1.84284
    A6        1.79661   0.00004  -0.00065   0.00005  -0.00060   1.79601
    A7        2.07824  -0.00024  -0.00199  -0.00002  -0.00199   2.07624
    A8        1.89674  -0.00007   0.00017   0.00005   0.00022   1.89697
    A9        2.18408  -0.00091   0.00381   0.00006   0.00388   2.18796
   A10        2.11812   0.00045  -0.00313   0.00001  -0.00311   2.11501
   A11        1.97507   0.00043  -0.00140   0.00004  -0.00135   1.97372
   A12        2.06501  -0.00042  -0.00014   0.00000  -0.00014   2.06487
   A13        1.95507   0.00014  -0.00135   0.00007  -0.00128   1.95379
   A14        1.85991   0.00009   0.00013   0.00004   0.00017   1.86007
   A15        1.83599  -0.00026   0.00042  -0.00076  -0.00035   1.83564
   A16        1.94686  -0.00016   0.00106   0.00021   0.00127   1.94813
   A17        1.92673   0.00005  -0.00025   0.00001  -0.00025   1.92649
   A18        1.93545   0.00014  -0.00005   0.00039   0.00034   1.93580
   A19        1.97024  -0.00034  -0.00081  -0.00008  -0.00089   1.96936
   A20        1.91505   0.00014  -0.00024   0.00004  -0.00020   1.91485
   A21        1.90098   0.00008  -0.00017   0.00013  -0.00004   1.90094
   A22        1.87755   0.00017   0.00078  -0.00011   0.00066   1.87822
   A23        1.92409   0.00004   0.00036  -0.00002   0.00034   1.92442
   A24        1.87345  -0.00008   0.00014   0.00004   0.00018   1.87363
   A25        1.99249   0.00048   0.00085   0.00048   0.00133   1.99382
   A26        1.87966  -0.00007  -0.00061  -0.00007  -0.00069   1.87897
   A27        1.89249  -0.00025  -0.00046   0.00007  -0.00040   1.89210
   A28        1.90826  -0.00018   0.00043  -0.00025   0.00019   1.90845
   A29        1.91408  -0.00007   0.00002  -0.00011  -0.00009   1.91399
   A30        1.87297   0.00007  -0.00030  -0.00015  -0.00045   1.87252
   A31        1.98699  -0.00035  -0.00071  -0.00039  -0.00111   1.98588
   A32        1.88272   0.00007   0.00039   0.00007   0.00045   1.88318
   A33        1.88984   0.00003   0.00049  -0.00012   0.00037   1.89021
   A34        1.91527   0.00013  -0.00035   0.00024  -0.00012   1.91516
   A35        1.89911   0.00014   0.00052  -0.00006   0.00046   1.89957
   A36        1.88744  -0.00002  -0.00032   0.00029  -0.00002   1.88742
   A37        2.03565   0.00047   0.00079   0.00000   0.00079   2.03645
   A38        2.11327  -0.00043  -0.00011  -0.00009  -0.00020   2.11307
   A39        2.13083  -0.00002  -0.00050   0.00001  -0.00049   2.13034
   A40        2.20588  -0.00156  -0.00002  -0.00015  -0.00018   2.20570
   A41        2.05880   0.00039   0.00018   0.00008   0.00026   2.05906
   A42        2.01835   0.00117  -0.00015   0.00007  -0.00008   2.01827
   A43        1.94736  -0.00031  -0.00082  -0.00034  -0.00116   1.94620
   A44        1.91700   0.00018  -0.00018   0.00023   0.00005   1.91705
   A45        1.91771   0.00004   0.00057   0.00014   0.00071   1.91842
   A46        1.91805   0.00001  -0.00013   0.00019   0.00006   1.91811
   A47        1.89031   0.00015   0.00062  -0.00028   0.00034   1.89065
   A48        1.87171  -0.00007  -0.00002   0.00007   0.00004   1.87175
   A49        1.96358   0.00062   0.00197  -0.00033   0.00164   1.96522
   A50        1.93176  -0.00216  -0.00182  -0.00002  -0.00184   1.92992
   A51        1.87549   0.00058  -0.00049  -0.00007  -0.00056   1.87493
   A52        1.94310   0.00116   0.00003   0.00031   0.00034   1.94344
   A53        1.86706  -0.00053  -0.00001  -0.00001  -0.00002   1.86703
   A54        1.87834   0.00038   0.00032   0.00012   0.00044   1.87878
   A55        1.93741  -0.00003   0.00016  -0.00008   0.00008   1.93748
   A56        1.90754  -0.00006  -0.00021  -0.00014  -0.00035   1.90719
   A57        1.92175  -0.00003  -0.00055   0.00011  -0.00044   1.92131
   A58        1.91675   0.00006   0.00013   0.00009   0.00023   1.91698
   A59        1.91042   0.00004   0.00059   0.00003   0.00062   1.91104
   A60        1.86872   0.00001  -0.00013   0.00000  -0.00014   1.86858
   A61        1.94633  -0.00013  -0.00015   0.00016   0.00001   1.94634
   A62        2.11446  -0.00010  -0.00049  -0.00005  -0.00054   2.11392
   A63        2.22152   0.00025   0.00063  -0.00011   0.00052   2.22204
   A64        1.94884   0.00018   0.00081  -0.00007   0.00073   1.94957
   A65        1.89687  -0.00018  -0.00126   0.00021  -0.00105   1.89582
   A66        1.91724   0.00008   0.00074  -0.00014   0.00059   1.91783
   A67        1.90980   0.00003  -0.00001  -0.00009  -0.00011   1.90969
   A68        1.91653  -0.00018  -0.00060   0.00006  -0.00054   1.91598
   A69        1.87288   0.00007   0.00031   0.00005   0.00035   1.87323
   A70        2.10160  -0.00041   0.00046   0.00019   0.00065   2.10225
   A71        2.09572   0.00025  -0.00060  -0.00009  -0.00069   2.09503
   A72        2.08581   0.00015   0.00015  -0.00011   0.00005   2.08586
   A73        2.10669   0.00021   0.00033   0.00029   0.00062   2.10731
   A74        2.09610  -0.00020  -0.00041  -0.00032  -0.00073   2.09537
   A75        2.08018   0.00000   0.00010   0.00004   0.00013   2.08031
   A76        1.93485  -0.00002   0.00000   0.00002   0.00002   1.93486
   A77        1.92232  -0.00003  -0.00006   0.00000  -0.00006   1.92226
   A78        1.93239  -0.00003  -0.00015   0.00002  -0.00013   1.93227
   A79        1.89214   0.00002   0.00002  -0.00001   0.00001   1.89215
   A80        1.88982   0.00003   0.00008  -0.00002   0.00006   1.88988
   A81        1.89112   0.00003   0.00011  -0.00001   0.00010   1.89122
   A82        1.93212  -0.00008  -0.00030   0.00006  -0.00024   1.93188
   A83        1.92144  -0.00002  -0.00029   0.00005  -0.00024   1.92120
   A84        1.93484  -0.00005   0.00011   0.00001   0.00012   1.93495
   A85        1.89464   0.00004  -0.00011   0.00000  -0.00011   1.89453
   A86        1.88695   0.00009   0.00049  -0.00011   0.00038   1.88733
   A87        1.89271   0.00004   0.00013  -0.00002   0.00011   1.89282
   A88        2.10503  -0.00015   0.00000   0.00004   0.00004   2.10507
   A89        2.07803  -0.00007  -0.00057   0.00010  -0.00047   2.07756
   A90        2.09947   0.00020   0.00067  -0.00014   0.00054   2.10001
   A91        2.09606  -0.00021  -0.00028   0.00005  -0.00023   2.09583
   A92        2.09500   0.00001  -0.00018   0.00008  -0.00011   2.09489
   A93        2.09212   0.00020   0.00047  -0.00013   0.00034   2.09246
   A94        2.10121  -0.00002  -0.00002  -0.00009  -0.00011   2.10110
   A95        2.09311   0.00004   0.00013   0.00003   0.00016   2.09327
   A96        2.08885  -0.00002  -0.00011   0.00006  -0.00005   2.08881
   A97        2.10073   0.00001  -0.00005   0.00004  -0.00002   2.10072
   A98        2.08816  -0.00005  -0.00008  -0.00005  -0.00013   2.08803
   A99        2.09430   0.00003   0.00013   0.00001   0.00014   2.09444
   A100       2.09408  -0.00013   0.00095   0.00002   0.00097   2.09505
   A101       2.10812  -0.00004  -0.00073  -0.00008  -0.00081   2.10731
   A102       2.08098   0.00017  -0.00023   0.00006  -0.00016   2.08082
   A103       2.10949  -0.00001   0.00015  -0.00003   0.00012   2.10961
   A104       2.08861   0.00008   0.00030  -0.00003   0.00027   2.08888
   A105       2.08501  -0.00007  -0.00044   0.00006  -0.00038   2.08463
   A106       2.08742   0.00003   0.00013  -0.00002   0.00012   2.08753
   A107       2.10450  -0.00001   0.00023  -0.00002   0.00020   2.10470
   A108       2.09127  -0.00002  -0.00036   0.00004  -0.00032   2.09095
   A109       2.09679  -0.00005  -0.00010   0.00006  -0.00004   2.09674
   A110       2.09279   0.00014   0.00021   0.00012   0.00034   2.09313
   A111       2.09361  -0.00009  -0.00011  -0.00018  -0.00029   2.09332
   A112       2.09682   0.00006   0.00002  -0.00005  -0.00003   2.09679
   A113       2.09216  -0.00003   0.00000   0.00004   0.00004   2.09220
   A114       2.09421  -0.00004  -0.00002   0.00002  -0.00001   2.09420
   A115       2.09063  -0.00001   0.00006   0.00001   0.00007   2.09070
   A116       2.09591   0.00001  -0.00001   0.00000  -0.00001   2.09591
   A117       2.09665   0.00000  -0.00005  -0.00001  -0.00007   2.09658
   A118       2.04447   0.00101   0.00108   0.00009   0.00117   2.04564
   A119       2.10139  -0.00120  -0.00121  -0.00004  -0.00125   2.10013
   A120       2.13707   0.00019   0.00009  -0.00005   0.00004   2.13712
   A121       2.07904   0.00018   0.00005   0.00005   0.00010   2.07915
   A122       2.09607   0.00004   0.00066   0.00002   0.00068   2.09675
   A123       2.10804  -0.00022  -0.00070  -0.00008  -0.00077   2.10727
   A124       2.06686  -0.00025  -0.00013   0.00006  -0.00007   2.06678
   A125       2.11192  -0.00015  -0.00018  -0.00028  -0.00046   2.11146
   A126       2.10430   0.00040   0.00035   0.00022   0.00058   2.10488
   A127       2.07661   0.00012   0.00004  -0.00008  -0.00003   2.07657
   A128       2.09414   0.00104   0.00086   0.00037   0.00124   2.09538
   A129       2.11244  -0.00116  -0.00092  -0.00030  -0.00121   2.11123
   A130       2.14175   0.00017   0.00011   0.00002   0.00013   2.14187
   A131       2.03250   0.00004  -0.00006   0.00007   0.00002   2.03251
   A132       2.10893  -0.00021  -0.00004  -0.00009  -0.00013   2.10879
   A133       1.82290   0.00022   0.00051  -0.00002   0.00049   1.82339
   A134       1.81989   0.00004  -0.00024   0.00006  -0.00017   1.81972
   A135       1.98920   0.00028   0.00061  -0.00018   0.00042   1.98962
   A136       1.82281   0.00032   0.00002  -0.00011  -0.00009   1.82272
   A137       2.00334  -0.00088   0.00004   0.00001   0.00005   2.00339
   A138       1.98556   0.00010  -0.00091   0.00024  -0.00067   1.98489
    D1        2.64294   0.00037  -0.01597   0.00056  -0.01540   2.62753
    D2       -0.62350   0.00008  -0.02308   0.00173  -0.02135  -0.64485
    D3        0.34116   0.00036  -0.01744   0.00084  -0.01659   0.32457
    D4       -2.92527   0.00007  -0.02455   0.00201  -0.02254  -2.94782
    D5       -1.63837   0.00100  -0.01749   0.00111  -0.01638  -1.65476
    D6        1.37838   0.00071  -0.02461   0.00227  -0.02233   1.35604
    D7        1.15518   0.00018   0.00843  -0.00093   0.00750   1.16268
    D8       -1.96283   0.00001   0.00993  -0.00035   0.00959  -1.95324
    D9       -2.95631   0.00008   0.00758  -0.00100   0.00658  -2.94973
   D10        0.20887  -0.00009   0.00909  -0.00042   0.00867   0.21754
   D11       -0.88448  -0.00006   0.00904  -0.00123   0.00781  -0.87667
   D12        2.28069  -0.00024   0.01055  -0.00065   0.00990   2.29059
   D13       -0.70595  -0.00017  -0.00899  -0.00019  -0.00918  -0.71513
   D14        1.42769  -0.00022  -0.00841   0.00014  -0.00827   1.41942
   D15       -2.79956  -0.00014  -0.00820   0.00024  -0.00797  -2.80753
   D16       -2.90731   0.00025   0.00599   0.00048   0.00647  -2.90084
   D17        0.27617  -0.00010   0.00638   0.00027   0.00665   0.28282
   D18       -0.76799   0.00012   0.01497  -0.00158   0.01339  -0.75460
   D19        2.46073  -0.00002   0.01262  -0.00053   0.01209   2.47282
   D20       -0.95304   0.00078   0.02884   0.00051   0.02935  -0.92369
   D21        2.19155   0.00041   0.03105   0.00026   0.03132   2.22287
   D22        2.30446   0.00104   0.03561  -0.00058   0.03503   2.33949
   D23       -0.83413   0.00066   0.03782  -0.00082   0.03700  -0.79713
   D24       -3.10840  -0.00032  -0.00111   0.00002  -0.00110  -3.10950
   D25        0.00909  -0.00016  -0.00267  -0.00058  -0.00325   0.00584
   D26       -0.00592   0.00002   0.00108   0.00040   0.00148  -0.00444
   D27        3.14101   0.00010  -0.00138   0.00054  -0.00084   3.14017
   D28        0.73937   0.00023   0.00474  -0.00014   0.00460   0.74397
   D29       -1.35451   0.00014   0.00445   0.00002   0.00448  -1.35003
   D30        2.88260   0.00011   0.00452  -0.00012   0.00439   2.88700
   D31       -1.34386   0.00013   0.00476  -0.00038   0.00438  -1.33948
   D32        2.84544   0.00004   0.00447  -0.00021   0.00426   2.84970
   D33        0.79937   0.00001   0.00454  -0.00036   0.00418   0.80355
   D34        2.77913   0.00002   0.00426  -0.00104   0.00321   2.78234
   D35        0.68525  -0.00007   0.00397  -0.00088   0.00309   0.68834
   D36       -1.36083  -0.00010   0.00404  -0.00103   0.00301  -1.35782
   D37        2.89733  -0.00010   0.01589  -0.00311   0.01278   2.91010
   D38        0.77493  -0.00014   0.01523  -0.00306   0.01217   0.78711
   D39       -1.24658  -0.00006   0.01615  -0.00288   0.01327  -1.23331
   D40       -1.24706   0.00003   0.01496  -0.00288   0.01208  -1.23497
   D41        2.91373  -0.00001   0.01430  -0.00282   0.01148   2.92521
   D42        0.89222   0.00008   0.01521  -0.00264   0.01257   0.90479
   D43        0.90820   0.00009   0.01535  -0.00242   0.01293   0.92113
   D44       -1.21420   0.00005   0.01469  -0.00237   0.01232  -1.20187
   D45        3.04747   0.00013   0.01561  -0.00219   0.01342   3.06089
   D46        0.81018  -0.00001  -0.00904   0.00034  -0.00870   0.80147
   D47        2.94013  -0.00003  -0.00968   0.00043  -0.00925   2.93088
   D48       -1.30429   0.00001  -0.00959   0.00075  -0.00884  -1.31313
   D49       -1.30211  -0.00005  -0.00754   0.00071  -0.00684  -1.30894
   D50        0.82785  -0.00006  -0.00818   0.00080  -0.00738   0.82046
   D51        2.86661  -0.00002  -0.00809   0.00112  -0.00697   2.85964
   D52        2.81431   0.00002  -0.00868   0.00015  -0.00854   2.80577
   D53       -1.33892   0.00000  -0.00932   0.00024  -0.00908  -1.34801
   D54        0.69983   0.00004  -0.00923   0.00056  -0.00867   0.69116
   D55        2.84425  -0.00015   0.00017   0.00147   0.00164   2.84589
   D56       -0.38541  -0.00003   0.00257   0.00040   0.00297  -0.38245
   D57       -1.32364  -0.00008  -0.00011   0.00140   0.00129  -1.32235
   D58        1.72988   0.00005   0.00229   0.00033   0.00262   1.73250
   D59        0.71396  -0.00005   0.00070   0.00137   0.00207   0.71603
   D60       -2.51570   0.00007   0.00310   0.00030   0.00340  -2.51231
   D61       -3.03254  -0.00011   0.02851  -0.00225   0.02626  -3.00628
   D62        1.11927  -0.00004   0.02935  -0.00243   0.02692   1.14619
   D63       -0.93568  -0.00009   0.02914  -0.00273   0.02641  -0.90927
   D64       -0.92599   0.00000   0.02861  -0.00221   0.02641  -0.89958
   D65       -3.05736   0.00007   0.02945  -0.00238   0.02707  -3.03030
   D66        1.17087   0.00002   0.02924  -0.00269   0.02656   1.19743
   D67        1.12319  -0.00006   0.02851  -0.00260   0.02591   1.14911
   D68       -1.00818   0.00001   0.02934  -0.00277   0.02657  -0.98161
   D69       -3.06313  -0.00004   0.02914  -0.00307   0.02607  -3.03707
   D70       -3.12600   0.00001  -0.00980   0.00119  -0.00861  -3.13461
   D71       -1.00921   0.00002  -0.00967   0.00116  -0.00851  -1.01771
   D72        1.03886  -0.00001  -0.01027   0.00113  -0.00914   1.02972
   D73        1.04531   0.00006  -0.00955   0.00120  -0.00835   1.03696
   D74       -3.12109   0.00007  -0.00942   0.00117  -0.00825  -3.12934
   D75       -1.07302   0.00004  -0.01003   0.00114  -0.00888  -1.08190
   D76       -1.01670  -0.00008  -0.00927   0.00074  -0.00853  -1.02523
   D77        1.10009  -0.00006  -0.00914   0.00071  -0.00843   1.09166
   D78       -3.13503  -0.00010  -0.00974   0.00068  -0.00906   3.13909
   D79       -0.12383  -0.00025  -0.00348  -0.00092  -0.00440  -0.12824
   D80        2.99800   0.00004  -0.00292  -0.00139  -0.00431   2.99369
   D81        3.10970  -0.00042  -0.00603   0.00019  -0.00584   3.10386
   D82       -0.05165  -0.00013  -0.00546  -0.00028  -0.00574  -0.05740
   D83        0.99861   0.00021  -0.00485   0.00054  -0.00431   0.99430
   D84       -1.18757  -0.00012  -0.00496   0.00039  -0.00457  -1.19214
   D85        3.04917   0.00028  -0.00406   0.00030  -0.00376   3.04541
   D86       -2.12362  -0.00007  -0.00541   0.00100  -0.00441  -2.12803
   D87        1.97337  -0.00040  -0.00551   0.00085  -0.00466   1.96871
   D88       -0.07307  -0.00001  -0.00462   0.00076  -0.00386  -0.07693
   D89        0.13128   0.00025   0.00103  -0.00003   0.00100   0.13228
   D90       -2.96133  -0.00015   0.00152  -0.00028   0.00124  -2.96010
   D91       -3.02796   0.00048   0.00153  -0.00045   0.00109  -3.02687
   D92        0.16262   0.00009   0.00202  -0.00071   0.00132   0.16394
   D93       -1.96187  -0.00003  -0.00011   0.00143   0.00132  -1.96055
   D94        1.20233  -0.00003  -0.00089   0.00109   0.00020   1.20253
   D95        0.16890   0.00000  -0.00098   0.00163   0.00065   0.16955
   D96       -2.95008   0.00000  -0.00176   0.00128  -0.00047  -2.95055
   D97        2.20842   0.00001  -0.00072   0.00166   0.00093   2.20935
   D98       -0.91056   0.00001  -0.00150   0.00131  -0.00019  -0.91075
   D99        1.33206   0.00069  -0.00984  -0.00033  -0.01017   1.32189
   D100      -2.84280   0.00072  -0.01018  -0.00036  -0.01054  -2.85334
   D101      -0.79855   0.00075  -0.01013  -0.00026  -0.01039  -0.80894
   D102      -2.77113  -0.00080  -0.01073  -0.00037  -0.01110  -2.78223
   D103      -0.66281  -0.00077  -0.01108  -0.00039  -0.01147  -0.67428
   D104       1.38144  -0.00074  -0.01102  -0.00029  -0.01131   1.37012
   D105      -0.72348  -0.00003  -0.01033  -0.00006  -0.01039  -0.73388
   D106       1.38484   0.00000  -0.01068  -0.00008  -0.01076   1.37407
   D107      -2.85410   0.00003  -0.01063   0.00002  -0.01061  -2.86471
   D108       1.36244  -0.00045  -0.01103   0.00069  -0.01034   1.35210
   D109      -1.76820  -0.00001  -0.01174   0.00070  -0.01104  -1.77923
   D110      -0.83526  -0.00050  -0.01224   0.00090  -0.01134  -0.84661
   D111       2.31729  -0.00006  -0.01295   0.00091  -0.01204   2.30525
   D112      -2.87606  -0.00073  -0.01243   0.00066  -0.01177  -2.88782
   D113       0.27649  -0.00028  -0.01314   0.00068  -0.01247   0.26403
   D114      -1.05052   0.00000   0.00033   0.00022   0.00055  -1.04996
   D115       3.13856   0.00000   0.00035   0.00022   0.00056   3.13912
   D116       1.04730   0.00000   0.00034   0.00022   0.00056   1.04786
   D117       3.12130   0.00005   0.00040   0.00039   0.00078   3.12209
   D118       1.02719   0.00005   0.00041   0.00038   0.00080   1.02799
   D119      -1.06407   0.00005   0.00041   0.00038   0.00079  -1.06328
   D120       1.07445  -0.00003   0.00014   0.00032   0.00046   1.07491
   D121      -1.01966  -0.00002   0.00015   0.00032   0.00047  -1.01919
   D122      -3.11092  -0.00002   0.00015   0.00032   0.00046  -3.11045
   D123      -0.97511  -0.00010  -0.01439   0.00068  -0.01371  -0.98882
   D124      -3.07002  -0.00008  -0.01387   0.00061  -0.01326  -3.08328
   D125       1.11892  -0.00008  -0.01391   0.00059  -0.01332   1.10560
   D126      -3.07587  -0.00001  -0.01332   0.00053  -0.01279  -3.08866
   D127       1.11240   0.00001  -0.01280   0.00045  -0.01234   1.10006
   D128      -0.98185   0.00001  -0.01283   0.00043  -0.01240  -0.99425
   D129       1.15591  -0.00001  -0.01333   0.00049  -0.01284   1.14307
   D130      -0.93900   0.00001  -0.01281   0.00041  -0.01239  -0.95139
   D131      -3.03325   0.00001  -0.01284   0.00040  -0.01245  -3.04570
   D132      -3.07715   0.00086   0.00080  -0.00011   0.00068  -3.07647
   D133       0.02571   0.00034   0.00396  -0.00007   0.00390   0.02961
   D134       0.05354   0.00042   0.00150  -0.00012   0.00138   0.05492
   D135      -3.12678  -0.00010   0.00467  -0.00008   0.00459  -3.12219
   D136       3.11861  -0.00059  -0.00003   0.00021   0.00018   3.11879
   D137      -0.02142  -0.00042   0.00028   0.00030   0.00058  -0.02084
   D138      -0.01212  -0.00015  -0.00074   0.00023  -0.00052  -0.01264
   D139       3.13103   0.00002  -0.00043   0.00031  -0.00012   3.13091
   D140      -3.11380  -0.00003  -0.00198  -0.00048  -0.00246  -3.11626
   D141       0.03269  -0.00008  -0.00285  -0.00050  -0.00335   0.02934
   D142       0.00538  -0.00003  -0.00121  -0.00014  -0.00135   0.00403
   D143      -3.13131  -0.00008  -0.00209  -0.00016  -0.00225  -3.13355
   D144       3.11775   0.00003   0.00163   0.00038   0.00200   3.11975
   D145      -0.02404   0.00003   0.00164   0.00027   0.00190  -0.02214
   D146      -0.00157   0.00002   0.00086   0.00003   0.00089  -0.00068
   D147       3.13982   0.00002   0.00087  -0.00008   0.00079   3.14061
   D148       3.08464  -0.00076   0.00076  -0.00030   0.00046   3.08510
   D149      -0.05990  -0.00039  -0.00142  -0.00006  -0.00148  -0.06138
   D150      -0.01775  -0.00023  -0.00242  -0.00035  -0.00277  -0.02052
   D151       3.12090   0.00014  -0.00461  -0.00011  -0.00471   3.11618
   D152      -0.02272  -0.00016  -0.00008  -0.00014  -0.00022  -0.02294
   D153       3.13161   0.00003  -0.00084  -0.00038  -0.00121   3.13040
   D154       3.11732  -0.00033  -0.00039  -0.00023  -0.00062   3.11670
   D155      -0.01154  -0.00014  -0.00115  -0.00046  -0.00161  -0.01315
   D156      -0.00489   0.00001   0.00070   0.00014   0.00084  -0.00406
   D157       3.13610   0.00001   0.00058   0.00024   0.00082   3.13692
   D158       3.13181   0.00007   0.00157   0.00016   0.00173   3.13354
   D159      -0.01038   0.00006   0.00146   0.00025   0.00171  -0.00867
   D160      -0.00274   0.00000   0.00002   0.00008   0.00009  -0.00265
   D161       3.13930   0.00001   0.00008   0.00005   0.00013   3.13943
   D162       3.13905  -0.00001   0.00001   0.00019   0.00019   3.13924
   D163      -0.00210   0.00001   0.00007   0.00016   0.00023  -0.00187
   D164      -3.11968   0.00046  -0.00160   0.00038  -0.00122  -3.12089
   D165       0.02473   0.00040  -0.00151   0.00072  -0.00080   0.02393
   D166       0.02489   0.00009   0.00060   0.00014   0.00074   0.02563
   D167      -3.11389   0.00003   0.00068   0.00048   0.00116  -3.11273
   D168       0.01604   0.00019   0.00015  -0.00004   0.00011   0.01615
   D169      -3.12834   0.00026   0.00006  -0.00038  -0.00031  -3.12866
   D170      -3.13826   0.00000   0.00091   0.00019   0.00110  -3.13716
   D171       0.00054   0.00007   0.00082  -0.00014   0.00068   0.00122
   D172       0.00053   0.00001   0.00019  -0.00003   0.00016   0.00069
   D173      -3.14108  -0.00001   0.00009  -0.00001   0.00008  -3.14100
   D174      -3.14046   0.00001   0.00030  -0.00013   0.00018  -3.14029
   D175       0.00111  -0.00001   0.00020  -0.00011   0.00009   0.00121
   D176       0.00327  -0.00001  -0.00054  -0.00008  -0.00062   0.00265
   D177      -3.13831   0.00000  -0.00044  -0.00010  -0.00054  -3.13884
   D178      -3.13877  -0.00002  -0.00061  -0.00005  -0.00066  -3.13943
   D179       0.00284  -0.00001  -0.00051  -0.00007  -0.00058   0.00226
   D180       3.11151   0.00034  -0.00040  -0.00015  -0.00055   3.11095
   D181      -0.03861   0.00027   0.00083   0.00005   0.00087  -0.03774
   D182      -0.00521   0.00015   0.00117   0.00046   0.00163  -0.00358
   D183       3.12785   0.00008   0.00240   0.00066   0.00306   3.13091
   D184      -0.00196   0.00001   0.00193  -0.00016   0.00177  -0.00018
   D185       3.12415  -0.00003   0.00565   0.00006   0.00572   3.12987
   D186      -3.13496   0.00008   0.00069  -0.00036   0.00033  -3.13463
   D187      -0.00886   0.00004   0.00441  -0.00014   0.00427  -0.00458
   D188       0.00491  -0.00014  -0.00342   0.00000  -0.00342   0.00149
   D189      -3.13410  -0.00022  -0.00944   0.00061  -0.00883   3.14025
   D190      -3.12127  -0.00010  -0.00712  -0.00022  -0.00734  -3.12861
   D191       0.02291  -0.00018  -0.01315   0.00039  -0.01275   0.01015
   D192      -0.00103   0.00013   0.00199  -0.00012   0.00187   0.00084
   D193       3.13499   0.00005   0.00455  -0.00027   0.00429   3.13928
   D194       3.13795   0.00022   0.00807  -0.00074   0.00734  -3.13790
   D195      -0.00921   0.00013   0.01064  -0.00089   0.00975   0.00055
   D196       1.37448   0.00024  -0.15137   0.01983  -0.13153   1.24295
   D197      -2.80738   0.00006  -0.15016   0.01966  -0.13050  -2.93788
   D198      -0.70908  -0.00011  -0.15082   0.01971  -0.13111  -0.84019
   D199      -1.76448   0.00015  -0.15752   0.02046  -0.13706  -1.90154
   D200       0.33684  -0.00002  -0.15631   0.02029  -0.13602   0.20082
   D201       2.43515  -0.00019  -0.15697   0.02034  -0.13663   2.29851
         Item               Value     Threshold  Converged?
 Maximum Force            0.002164     0.000450     NO 
 RMS     Force            0.000319     0.000300     NO 
 Maximum Displacement     0.366632     0.001800     NO 
 RMS     Displacement     0.047077     0.001200     NO 
 Predicted change in Energy=-6.249138D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.637622   -2.730571   -1.369813
      2          9           0       -6.930759    1.367340   -1.166265
      3          9           0       -7.111038    0.435625    0.785686
      4          9           0       -5.827118    2.166385    0.521698
      5          8           0        4.296066    1.351008    0.482065
      6          8           0        2.313920   -1.652005   -1.666496
      7          8           0        4.936862   -0.057979    1.988709
      8          8           0       -2.131682   -3.634586   -2.318211
      9          8           0       -0.552937   -1.925663   -1.788710
     10          7           0       -1.369390   -3.468887    0.028509
     11          7           0       -4.009782   -2.117834   -0.335977
     12          6           0        3.321784    1.766670   -0.496357
     13          6           0        3.038955    0.669809   -1.522479
     14          6           0        2.055137    2.153032    0.283061
     15          6           0        3.939509    2.994766   -1.182452
     16          6           0        2.910268   -0.681407   -0.904711
     17          6           0        3.445284   -0.972972    0.307765
     18          6           0        1.029205    2.911498   -0.534000
     19          6           0        3.336526   -2.277788    1.036712
     20          6           0        5.391201    2.811437   -1.570669
     21          6           0        4.233115    0.069780    0.983221
     22          6           0        3.865445   -3.453816    0.217447
     23          6           0        1.922640   -2.515697    1.485368
     24          6           0       -0.083738    3.415749    0.318603
     25          6           0        5.935836    4.053742   -2.228169
     26          6           0        5.372222   -3.477672    0.185095
     27          6           0        0.954753   -2.947868    0.576023
     28          6           0        1.564251   -2.292758    2.819479
     29          6           0       -1.376222    2.897968    0.186904
     30          6           0        0.151639    4.437573    1.247641
     31          6           0       -0.388044   -3.096961    0.974516
     32          6           0        0.246673   -2.487028    3.230802
     33          6           0       -0.734383   -2.876682    2.324004
     34          6           0       -2.418748    3.396440    0.967674
     35          6           0       -0.889879    4.931823    2.029747
     36          6           0       -2.177789    4.413279    1.890233
     37          6           0       -2.928845   -1.614618   -0.981222
     38          6           0       -2.838735   -0.266354   -1.361134
     39          6           0       -3.902157    0.595968   -1.070194
     40          6           0       -5.015064    0.077549   -0.410828
     41          6           0       -5.027327   -1.291052   -0.061067
     42          6           0       -6.192213    0.982613   -0.074405
     43          1           0        3.878955    0.623808   -2.270380
     44          1           0        2.103526    0.930556   -2.085342
     45          1           0        2.372295    2.781805    1.158804
     46          1           0        1.593081    1.217217    0.694507
     47          1           0        3.329252    3.222874   -2.095525
     48          1           0        3.859326    3.867240   -0.481797
     49          1           0        0.620782    2.248717   -1.342928
     50          1           0        1.515368    3.791620   -1.037875
     51          1           0        3.984080   -2.203198    1.965321
     52          1           0        5.992741    2.570858   -0.653279
     53          1           0        5.495806    1.941029   -2.270416
     54          1           0        3.486931   -4.406968    0.673040
     55          1           0        3.464040   -3.401121   -0.828912
     56          1           0        5.361902    4.297491   -3.154855
     57          1           0        7.007073    3.903612   -2.505951
     58          1           0        5.871101    4.927853   -1.535830
     59          1           0        1.531903   -1.269047   -2.103920
     60          1           0        5.773621   -2.515028   -0.214566
     61          1           0        5.728508   -4.309922   -0.468828
     62          1           0        5.789837   -3.629756    1.209996
     63          1           0        1.250158   -3.139156   -0.470543
     64          1           0        2.322788   -1.961610    3.545943
     65          1           0       -1.573426    2.089460   -0.534076
     66          1           0        1.166075    4.849689    1.357928
     67          1           0       -0.025849   -2.319935    4.284222
     68          1           0       -1.771443   -3.013161    2.665395
     69          1           0       -3.434836    2.986100    0.854623
     70          1           0       -0.695600    5.732898    2.758216
     71          1           0       -3.000357    4.805385    2.505912
     72          1           0       -1.976267   -4.188389    0.357071
     73          1           0       -1.936548    0.104824   -1.875903
     74          1           0       -3.859075    1.662486   -1.344707
     75          1           0       -5.894992   -1.734527    0.465372
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0983053      0.0537793      0.0412642
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2844.1833317067 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440906918269     A.U. after   14 cycles
             Convg  =    0.4803D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000361974    0.000187048   -0.000499938
      2        9           0.000130072   -0.000081306   -0.000092519
      3        9          -0.000049129    0.000211192    0.000012171
      4        9          -0.000041230    0.000082924   -0.000060130
      5        8          -0.000150460   -0.000010776   -0.000148127
      6        8          -0.000006124    0.000147658    0.000309187
      7        8           0.000048048   -0.000197597   -0.000123145
      8        8          -0.000280926   -0.000177113    0.000277255
      9        8           0.000478881   -0.000015514    0.000088783
     10        7          -0.000304904    0.000275761    0.000134674
     11        7           0.000069955   -0.000115537   -0.000065161
     12        6          -0.000137853    0.000002669    0.000072428
     13        6          -0.000001704    0.000019542    0.000034076
     14        6          -0.000004213   -0.000133938   -0.000082286
     15        6           0.000165090    0.000237288    0.000127864
     16        6           0.000125889    0.000162555    0.000110549
     17        6          -0.000133229   -0.000498296   -0.000154262
     18        6          -0.000275057   -0.000024332   -0.000140121
     19        6          -0.000248267    0.000686292    0.000153515
     20        6           0.000114945    0.000037396    0.000042316
     21        6           0.000149236    0.000186370   -0.000148564
     22        6          -0.000224171   -0.000123292   -0.000002711
     23        6           0.000112519   -0.000365989   -0.000073919
     24        6           0.000140761    0.000029282    0.000096865
     25        6          -0.000030747   -0.000048568   -0.000030810
     26        6          -0.000026113    0.000000097   -0.000023331
     27        6           0.000086955   -0.000278417   -0.000121491
     28        6          -0.000046217    0.000144223    0.000131218
     29        6          -0.000063296    0.000117849    0.000020506
     30        6          -0.000055252   -0.000014675   -0.000004827
     31        6           0.000233510   -0.000295533    0.000212079
     32        6          -0.000046931   -0.000077898   -0.000056627
     33        6           0.000126566    0.000222950   -0.000248116
     34        6           0.000155720   -0.000032268   -0.000006013
     35        6          -0.000014252    0.000050166    0.000005960
     36        6           0.000036839   -0.000045143    0.000021921
     37        6           0.000249420   -0.000099074    0.000178568
     38        6          -0.000062180    0.000169892    0.000071777
     39        6           0.000195350    0.000043845    0.000234728
     40        6          -0.000403905   -0.000245407   -0.000203318
     41        6           0.000070490    0.000132167   -0.000002349
     42        6          -0.000044651    0.000077902    0.000187941
     43        1           0.000067774   -0.000034848    0.000014250
     44        1          -0.000027005    0.000015873   -0.000019314
     45        1           0.000008206   -0.000024482   -0.000015911
     46        1           0.000000448    0.000069613    0.000010623
     47        1           0.000012624    0.000038746    0.000041887
     48        1           0.000015910   -0.000034351    0.000087686
     49        1           0.000004175   -0.000039969   -0.000025834
     50        1           0.000130251    0.000107851    0.000082140
     51        1           0.000057442   -0.000066908   -0.000135413
     52        1           0.000033447   -0.000042711    0.000015113
     53        1           0.000001009   -0.000034149    0.000029131
     54        1           0.000037202   -0.000014202    0.000103040
     55        1          -0.000074238    0.000046410   -0.000004330
     56        1           0.000008793    0.000007834    0.000021535
     57        1           0.000024023    0.000002907    0.000000739
     58        1           0.000010671    0.000022624    0.000008509
     59        1          -0.000011786   -0.000088996   -0.000065734
     60        1           0.000075392    0.000005333   -0.000034159
     61        1           0.000027377   -0.000008507    0.000013077
     62        1           0.000033937   -0.000036098   -0.000008545
     63        1          -0.000066471    0.000178645   -0.000091757
     64        1          -0.000019816    0.000008890   -0.000064423
     65        1           0.000015455   -0.000054055   -0.000060144
     66        1          -0.000022211    0.000004130   -0.000027127
     67        1           0.000057594    0.000040993    0.000003893
     68        1          -0.000003607    0.000033764    0.000003482
     69        1          -0.000003450   -0.000002282   -0.000019136
     70        1          -0.000013490   -0.000026800    0.000000173
     71        1           0.000006175   -0.000013371    0.000007337
     72        1           0.000095968   -0.000252076    0.000071325
     73        1           0.000008669   -0.000071397   -0.000077855
     74        1          -0.000128845   -0.000041218   -0.000052457
     75        1          -0.000039078   -0.000041587   -0.000048419
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000686292 RMS     0.000137639

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001093603 RMS     0.000180719
 Search for a local minimum.
 Step number  48 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   48
 DE= -4.25D-05 DEPred=-6.25D-05 R= 6.81D-01
 SS=  1.41D+00  RLast= 3.59D-01 DXNew= 6.0339D-01 1.0763D+00
 Trust test= 6.81D-01 RLast= 3.59D-01 DXMaxT set to 6.03D-01
     Eigenvalues ---    0.00036   0.00129   0.00213   0.00248   0.00302
     Eigenvalues ---    0.00348   0.00389   0.00457   0.00477   0.00493
     Eigenvalues ---    0.00570   0.00658   0.00887   0.01121   0.01213
     Eigenvalues ---    0.01354   0.01462   0.01561   0.01581   0.01644
     Eigenvalues ---    0.01736   0.01802   0.01875   0.01955   0.02035
     Eigenvalues ---    0.02107   0.02148   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02158   0.02159   0.02164   0.02167
     Eigenvalues ---    0.02185   0.02211   0.02232   0.02247   0.02284
     Eigenvalues ---    0.02287   0.02369   0.02435   0.02833   0.03187
     Eigenvalues ---    0.03576   0.03699   0.03797   0.03808   0.04007
     Eigenvalues ---    0.04401   0.04574   0.04826   0.04881   0.04933
     Eigenvalues ---    0.04971   0.05155   0.05271   0.05523   0.05597
     Eigenvalues ---    0.05634   0.05653   0.05690   0.05711   0.05724
     Eigenvalues ---    0.06122   0.06649   0.07474   0.08138   0.08256
     Eigenvalues ---    0.08373   0.08516   0.08609   0.09301   0.09511
     Eigenvalues ---    0.09691   0.10113   0.10608   0.10681   0.11004
     Eigenvalues ---    0.12035   0.12135   0.12281   0.12329   0.12675
     Eigenvalues ---    0.12972   0.13881   0.15439   0.15659   0.15903
     Eigenvalues ---    0.15976   0.15984   0.15995   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16007
     Eigenvalues ---    0.16010   0.16020   0.16047   0.16072   0.16177
     Eigenvalues ---    0.16253   0.16451   0.17598   0.18537   0.18904
     Eigenvalues ---    0.20601   0.21061   0.21514   0.21903   0.21990
     Eigenvalues ---    0.21995   0.22062   0.22209   0.22317   0.22438
     Eigenvalues ---    0.22809   0.22899   0.23356   0.23526   0.23566
     Eigenvalues ---    0.23677   0.23843   0.24575   0.24692   0.24792
     Eigenvalues ---    0.24909   0.25236   0.25423   0.25858   0.26057
     Eigenvalues ---    0.26469   0.27325   0.28253   0.29146   0.29344
     Eigenvalues ---    0.29577   0.29665   0.30116   0.30282   0.30431
     Eigenvalues ---    0.31668   0.31999   0.32571   0.33102   0.33409
     Eigenvalues ---    0.33772   0.33882   0.33957   0.33986   0.34038
     Eigenvalues ---    0.34067   0.34144   0.34181   0.34222   0.34245
     Eigenvalues ---    0.34262   0.34268   0.34271   0.34281   0.34291
     Eigenvalues ---    0.34344   0.34523   0.34544   0.34864   0.35115
     Eigenvalues ---    0.35185   0.35193   0.35226   0.35252   0.35272
     Eigenvalues ---    0.35277   0.35361   0.35497   0.35625   0.35653
     Eigenvalues ---    0.36003   0.36494   0.37192   0.38476   0.39030
     Eigenvalues ---    0.40757   0.41864   0.42373   0.42578   0.42884
     Eigenvalues ---    0.43973   0.45009   0.45677   0.45926   0.46054
     Eigenvalues ---    0.46424   0.46490   0.46530   0.46625   0.47230
     Eigenvalues ---    0.47495   0.48293   0.48572   0.50448   0.51251
     Eigenvalues ---    0.51819   0.52148   0.52808   0.52920   0.53768
     Eigenvalues ---    0.56900   0.61932   0.67415   0.70740   0.79789
     Eigenvalues ---    0.88756   0.95114   0.98478   1.545821000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46   45   44
 RFO step:  Lambda=-1.41729576D-05.
 DIIS coeffs:     -0.43810      0.26191      1.36602      0.12641     -0.31624
 Iteration  1 RMS(Cart)=  0.02783405 RMS(Int)=  0.00033370
 Iteration  2 RMS(Cart)=  0.00040452 RMS(Int)=  0.00000099
 Iteration  3 RMS(Cart)=  0.00000024 RMS(Int)=  0.00000098
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64615  -0.00043  -0.00037  -0.00047  -0.00084   2.64531
    R2        2.67240  -0.00048  -0.00055  -0.00039  -0.00094   2.67147
    R3        3.03085   0.00005   0.00037   0.00024   0.00061   3.03147
    R4        3.30762  -0.00002   0.00026   0.00026   0.00052   3.30814
    R5        2.59493   0.00016   0.00006  -0.00007   0.00000   2.59493
    R6        2.59326  -0.00004  -0.00020   0.00027   0.00007   2.59333
    R7        2.59791  -0.00005   0.00019  -0.00027  -0.00007   2.59784
    R8        2.72495  -0.00004   0.00027  -0.00073  -0.00047   2.72448
    R9        2.60252  -0.00007   0.00041  -0.00037   0.00004   2.60256
   R10        2.58969  -0.00011  -0.00041   0.00038  -0.00003   2.58966
   R11        1.84144   0.00009   0.00003   0.00006   0.00009   1.84153
   R12        2.33179  -0.00019  -0.00002  -0.00021  -0.00023   2.33156
   R13        2.67000  -0.00042  -0.00020  -0.00027  -0.00047   2.66953
   R14        1.88399   0.00004   0.00027   0.00010   0.00037   1.88436
   R15        2.56195  -0.00013  -0.00013   0.00018   0.00005   2.56200
   R16        2.53149  -0.00015  -0.00014  -0.00017  -0.00031   2.53117
   R17        2.88827  -0.00007   0.00000   0.00006   0.00006   2.88833
   R18        2.90377  -0.00002  -0.00062   0.00070   0.00008   2.90385
   R19        2.90338  -0.00052   0.00050  -0.00127  -0.00077   2.90261
   R20        2.81815  -0.00019   0.00023  -0.00024  -0.00001   2.81814
   R21        2.12716  -0.00007  -0.00005  -0.00009  -0.00014   2.12702
   R22        2.12107  -0.00002   0.00003  -0.00016  -0.00012   2.12095
   R23        2.86304   0.00000  -0.00034   0.00056   0.00022   2.86326
   R24        2.12363  -0.00001   0.00009  -0.00017  -0.00009   2.12354
   R25        2.11998   0.00004   0.00014  -0.00007   0.00006   2.12004
   R26        2.86076  -0.00018   0.00039  -0.00082  -0.00043   2.86033
   R27        2.11965  -0.00005   0.00008  -0.00024  -0.00016   2.11949
   R28        2.12000   0.00007   0.00012  -0.00009   0.00002   2.12002
   R29        2.56429  -0.00048   0.00022  -0.00034  -0.00013   2.56416
   R30        2.83190  -0.00011   0.00037  -0.00052  -0.00015   2.83175
   R31        2.78005  -0.00031   0.00009  -0.00077  -0.00068   2.77937
   R32        2.81553   0.00009   0.00018  -0.00009   0.00009   2.81562
   R33        2.12159   0.00001   0.00016  -0.00023  -0.00007   2.12153
   R34        2.12530  -0.00018  -0.00029  -0.00006  -0.00035   2.12495
   R35        2.88701  -0.00015  -0.00085   0.00085   0.00000   2.88701
   R36        2.83897   0.00010   0.00027   0.00056   0.00083   2.83980
   R37        2.14399  -0.00015  -0.00008  -0.00022  -0.00030   2.14369
   R38        2.84857   0.00000   0.00005  -0.00007  -0.00002   2.84855
   R39        2.12233  -0.00002   0.00007  -0.00013  -0.00006   2.12228
   R40        2.11969  -0.00004   0.00001  -0.00012  -0.00011   2.11958
   R41        2.84841  -0.00011  -0.00008   0.00011   0.00003   2.84844
   R42        2.12065   0.00007   0.00019  -0.00018   0.00001   2.12067
   R43        2.12018  -0.00003  -0.00001  -0.00013  -0.00014   2.12004
   R44        2.63919   0.00004  -0.00002   0.00008   0.00006   2.63924
   R45        2.64426  -0.00003   0.00004   0.00015   0.00019   2.64445
   R46        2.64289   0.00004  -0.00008   0.00003  -0.00005   2.64284
   R47        2.64739   0.00000   0.00006   0.00004   0.00010   2.64749
   R48        2.11072  -0.00002   0.00002  -0.00007  -0.00006   2.11066
   R49        2.11045  -0.00002   0.00002  -0.00008  -0.00006   2.11039
   R50        2.11074  -0.00002   0.00001  -0.00007  -0.00006   2.11069
   R51        2.11069  -0.00004  -0.00004  -0.00005  -0.00008   2.11061
   R52        2.11041  -0.00001   0.00004  -0.00006  -0.00003   2.11038
   R53        2.11105  -0.00003   0.00000  -0.00004  -0.00005   2.11100
   R54        2.66185  -0.00001   0.00028  -0.00042  -0.00014   2.66171
   R55        2.08655   0.00015   0.00011  -0.00006   0.00005   2.08660
   R56        2.63408   0.00000  -0.00003   0.00002   0.00000   2.63407
   R57        2.08109  -0.00003  -0.00003  -0.00004  -0.00007   2.08102
   R58        2.63543   0.00008   0.00009   0.00007   0.00016   2.63559
   R59        2.08075   0.00001   0.00022  -0.00008   0.00014   2.08088
   R60        2.63258   0.00005   0.00001  -0.00008  -0.00007   2.63252
   R61        2.07963   0.00002   0.00002  -0.00001   0.00001   2.07964
   R62        2.66551  -0.00030   0.00000  -0.00005  -0.00005   2.66547
   R63        2.62977  -0.00001   0.00009  -0.00014  -0.00005   2.62971
   R64        2.08031   0.00000   0.00003  -0.00005  -0.00001   2.08030
   R65        2.07927  -0.00002   0.00003  -0.00009  -0.00007   2.07920
   R66        2.63421   0.00006   0.00004   0.00001   0.00005   2.63427
   R67        2.08178   0.00000  -0.00014   0.00007  -0.00007   2.08171
   R68        2.63687   0.00011   0.00005   0.00000   0.00005   2.63693
   R69        2.07881   0.00002   0.00003  -0.00002   0.00001   2.07882
   R70        2.07821   0.00002   0.00002  -0.00003  -0.00001   2.07820
   R71        2.65254   0.00000   0.00009  -0.00035  -0.00026   2.65228
   R72        2.64502  -0.00008   0.00014   0.00006   0.00021   2.64522
   R73        2.08445   0.00002   0.00003  -0.00008  -0.00005   2.08440
   R74        2.63350  -0.00028  -0.00004  -0.00051  -0.00055   2.63294
   R75        2.08271   0.00012   0.00004  -0.00001   0.00004   2.08275
   R76        2.66950   0.00008   0.00000   0.00048   0.00048   2.66999
   R77        2.87711  -0.00026  -0.00010  -0.00005  -0.00015   2.87695
   R78        2.09295  -0.00005  -0.00001  -0.00005  -0.00007   2.09289
    A1        2.02356  -0.00007   0.00012  -0.00040  -0.00028   2.02328
    A2        1.93083   0.00012  -0.00006   0.00029   0.00022   1.93106
    A3        1.87727   0.00039  -0.00105   0.00115   0.00010   1.87737
    A4        1.97359   0.00013   0.00117  -0.00023   0.00094   1.97453
    A5        1.84284  -0.00020  -0.00004  -0.00040  -0.00045   1.84240
    A6        1.79601  -0.00043  -0.00034  -0.00034  -0.00069   1.79532
    A7        2.07624  -0.00011  -0.00140   0.00018  -0.00121   2.07504
    A8        1.89697  -0.00008   0.00009   0.00023   0.00032   1.89729
    A9        2.18796  -0.00064   0.00238   0.00027   0.00265   2.19061
   A10        2.11501   0.00029  -0.00207  -0.00010  -0.00217   2.11285
   A11        1.97372   0.00032  -0.00087   0.00007  -0.00080   1.97293
   A12        2.06487  -0.00019  -0.00009  -0.00007  -0.00017   2.06470
   A13        1.95379   0.00009  -0.00108   0.00036  -0.00071   1.95308
   A14        1.86007   0.00022   0.00007   0.00004   0.00011   1.86019
   A15        1.83564  -0.00021   0.00124  -0.00152  -0.00028   1.83536
   A16        1.94813  -0.00035   0.00032   0.00034   0.00066   1.94879
   A17        1.92649   0.00017  -0.00008  -0.00014  -0.00022   1.92626
   A18        1.93580   0.00010  -0.00044   0.00084   0.00040   1.93620
   A19        1.96936  -0.00020  -0.00061   0.00002  -0.00058   1.96878
   A20        1.91485   0.00014  -0.00015  -0.00001  -0.00017   1.91468
   A21        1.90094   0.00000  -0.00021   0.00023   0.00002   1.90096
   A22        1.87822   0.00008   0.00064  -0.00031   0.00033   1.87855
   A23        1.92442   0.00004   0.00024  -0.00001   0.00023   1.92465
   A24        1.87363  -0.00005   0.00013   0.00007   0.00021   1.87384
   A25        1.99382  -0.00014  -0.00006   0.00092   0.00086   1.99468
   A26        1.87897   0.00015  -0.00023  -0.00020  -0.00043   1.87854
   A27        1.89210  -0.00009  -0.00030   0.00026  -0.00004   1.89205
   A28        1.90845   0.00002   0.00052  -0.00065  -0.00013   1.90832
   A29        1.91399   0.00008   0.00005  -0.00008  -0.00003   1.91395
   A30        1.87252  -0.00001   0.00002  -0.00032  -0.00030   1.87222
   A31        1.98588  -0.00011   0.00004  -0.00082  -0.00078   1.98510
   A32        1.88318   0.00002   0.00014   0.00005   0.00018   1.88336
   A33        1.89021  -0.00001   0.00041  -0.00013   0.00027   1.89048
   A34        1.91516   0.00005  -0.00044   0.00042  -0.00001   1.91515
   A35        1.89957   0.00006   0.00036  -0.00006   0.00030   1.89987
   A36        1.88742   0.00000  -0.00054   0.00061   0.00008   1.88749
   A37        2.03645   0.00024   0.00045   0.00004   0.00049   2.03694
   A38        2.11307  -0.00027  -0.00001  -0.00027  -0.00028   2.11279
   A39        2.13034   0.00004  -0.00024   0.00003  -0.00020   2.13014
   A40        2.20570  -0.00104   0.00016  -0.00041  -0.00025   2.20545
   A41        2.05906   0.00021  -0.00004   0.00027   0.00023   2.05930
   A42        2.01827   0.00083  -0.00011   0.00012   0.00001   2.01828
   A43        1.94620   0.00008  -0.00033  -0.00080  -0.00113   1.94507
   A44        1.91705   0.00003  -0.00038   0.00062   0.00025   1.91730
   A45        1.91842  -0.00006   0.00014   0.00020   0.00033   1.91875
   A46        1.91811  -0.00014  -0.00029   0.00064   0.00034   1.91845
   A47        1.89065   0.00009   0.00084  -0.00071   0.00013   1.89079
   A48        1.87175   0.00000   0.00005   0.00007   0.00013   1.87188
   A49        1.96522   0.00018   0.00133  -0.00073   0.00060   1.96582
   A50        1.92992  -0.00109  -0.00080  -0.00017  -0.00097   1.92895
   A51        1.87493   0.00041  -0.00010  -0.00021  -0.00030   1.87462
   A52        1.94344   0.00072  -0.00038   0.00069   0.00031   1.94375
   A53        1.86703  -0.00028  -0.00013   0.00007  -0.00006   1.86698
   A54        1.87878   0.00009   0.00006   0.00037   0.00043   1.87921
   A55        1.93748  -0.00001   0.00018  -0.00016   0.00002   1.93751
   A56        1.90719  -0.00003   0.00007  -0.00027  -0.00020   1.90699
   A57        1.92131   0.00000  -0.00038   0.00015  -0.00022   1.92108
   A58        1.91698   0.00002  -0.00003   0.00020   0.00017   1.91715
   A59        1.91104   0.00001   0.00029   0.00008   0.00037   1.91141
   A60        1.86858   0.00001  -0.00016   0.00001  -0.00015   1.86843
   A61        1.94634  -0.00008  -0.00011   0.00030   0.00018   1.94652
   A62        2.11392  -0.00011  -0.00037  -0.00004  -0.00041   2.11351
   A63        2.22204   0.00020   0.00046  -0.00022   0.00024   2.22227
   A64        1.94957   0.00009   0.00043  -0.00004   0.00039   1.94996
   A65        1.89582  -0.00012  -0.00088   0.00030  -0.00058   1.89524
   A66        1.91783   0.00006   0.00039  -0.00031   0.00008   1.91791
   A67        1.90969   0.00003   0.00007  -0.00018  -0.00011   1.90959
   A68        1.91598  -0.00011  -0.00023   0.00008  -0.00014   1.91584
   A69        1.87323   0.00004   0.00020   0.00015   0.00035   1.87358
   A70        2.10225   0.00003   0.00018   0.00048   0.00066   2.10292
   A71        2.09503  -0.00012  -0.00032  -0.00026  -0.00058   2.09445
   A72        2.08586   0.00009   0.00014  -0.00022  -0.00008   2.08578
   A73        2.10731  -0.00013   0.00002   0.00072   0.00074   2.10805
   A74        2.09537   0.00010  -0.00005  -0.00078  -0.00083   2.09453
   A75        2.08031   0.00003   0.00003   0.00008   0.00011   2.08042
   A76        1.93486  -0.00002   0.00001   0.00003   0.00004   1.93490
   A77        1.92226  -0.00001  -0.00001   0.00000  -0.00001   1.92224
   A78        1.93227  -0.00002  -0.00009   0.00005  -0.00004   1.93223
   A79        1.89215   0.00001   0.00000  -0.00001  -0.00001   1.89214
   A80        1.88988   0.00002   0.00004  -0.00004   0.00000   1.88988
   A81        1.89122   0.00002   0.00006  -0.00003   0.00003   1.89125
   A82        1.93188  -0.00006  -0.00018   0.00013  -0.00005   1.93183
   A83        1.92120  -0.00002  -0.00019   0.00012  -0.00008   1.92112
   A84        1.93495  -0.00004   0.00007   0.00003   0.00010   1.93505
   A85        1.89453   0.00003  -0.00006  -0.00003  -0.00009   1.89444
   A86        1.88733   0.00006   0.00029  -0.00022   0.00007   1.88740
   A87        1.89282   0.00003   0.00009  -0.00004   0.00005   1.89288
   A88        2.10507  -0.00017   0.00001   0.00009   0.00010   2.10517
   A89        2.07756  -0.00002  -0.00037   0.00012  -0.00025   2.07731
   A90        2.10001   0.00018   0.00042  -0.00020   0.00022   2.10022
   A91        2.09583  -0.00007  -0.00018   0.00008  -0.00010   2.09572
   A92        2.09489  -0.00003  -0.00010   0.00015   0.00005   2.09494
   A93        2.09246   0.00010   0.00028  -0.00023   0.00006   2.09252
   A94        2.10110   0.00005   0.00007  -0.00022  -0.00015   2.10095
   A95        2.09327   0.00000   0.00006   0.00005   0.00011   2.09338
   A96        2.08881  -0.00005  -0.00013   0.00017   0.00004   2.08885
   A97        2.10072  -0.00005  -0.00007   0.00010   0.00003   2.10075
   A98        2.08803   0.00000  -0.00003  -0.00013  -0.00016   2.08787
   A99        2.09444   0.00004   0.00009   0.00003   0.00013   2.09457
   A100       2.09505   0.00007   0.00060   0.00015   0.00075   2.09580
   A101       2.10731  -0.00019  -0.00040  -0.00025  -0.00066   2.10665
   A102       2.08082   0.00012  -0.00020   0.00010  -0.00010   2.08072
   A103       2.10961  -0.00002   0.00011  -0.00006   0.00005   2.10966
   A104       2.08888   0.00005   0.00014  -0.00002   0.00012   2.08900
   A105       2.08463  -0.00004  -0.00025   0.00009  -0.00015   2.08448
   A106       2.08753   0.00003   0.00008  -0.00001   0.00007   2.08760
   A107       2.10470  -0.00001   0.00012  -0.00003   0.00009   2.10479
   A108       2.09095  -0.00001  -0.00021   0.00005  -0.00016   2.09079
   A109       2.09674  -0.00006  -0.00010   0.00013   0.00004   2.09678
   A110       2.09313   0.00002   0.00003   0.00031   0.00034   2.09347
   A111       2.09332   0.00004   0.00007  -0.00044  -0.00037   2.09294
   A112       2.09679   0.00004   0.00004  -0.00011  -0.00008   2.09671
   A113       2.09220  -0.00002  -0.00001   0.00008   0.00007   2.09226
   A114       2.09420  -0.00002  -0.00003   0.00004   0.00001   2.09421
   A115       2.09070  -0.00001   0.00003   0.00003   0.00005   2.09075
   A116       2.09591   0.00000  -0.00001   0.00001   0.00000   2.09591
   A117       2.09658   0.00000  -0.00002  -0.00004  -0.00006   2.09652
   A118       2.04564   0.00037   0.00060   0.00024   0.00084   2.04648
   A119       2.10013  -0.00047  -0.00072  -0.00018  -0.00090   2.09924
   A120       2.13712   0.00010   0.00011  -0.00008   0.00003   2.13714
   A121       2.07915   0.00005  -0.00001   0.00015   0.00014   2.07928
   A122       2.09675   0.00006   0.00040   0.00010   0.00049   2.09725
   A123       2.10727  -0.00011  -0.00038  -0.00024  -0.00062   2.10664
   A124       2.06678  -0.00013  -0.00018   0.00010  -0.00008   2.06670
   A125       2.11146  -0.00002   0.00013  -0.00078  -0.00065   2.11081
   A126       2.10488   0.00015   0.00006   0.00069   0.00075   2.10563
   A127       2.07657   0.00008   0.00011  -0.00018  -0.00007   2.07650
   A128       2.09538   0.00038   0.00038   0.00141   0.00179   2.09717
   A129       2.11123  -0.00046  -0.00052  -0.00122  -0.00173   2.10949
   A130       2.14187   0.00009   0.00006   0.00010   0.00016   2.14203
   A131       2.03251   0.00001   0.00006   0.00017   0.00023   2.03274
   A132       2.10879  -0.00009  -0.00012  -0.00027  -0.00038   2.10841
   A133       1.82339   0.00009   0.00038  -0.00014   0.00024   1.82363
   A134       1.81972   0.00003  -0.00010   0.00022   0.00012   1.81984
   A135       1.98962   0.00018   0.00077  -0.00048   0.00029   1.98991
   A136       1.82272   0.00021   0.00007  -0.00024  -0.00017   1.82256
   A137       2.00339  -0.00038  -0.00027  -0.00026  -0.00053   2.00285
   A138       1.98489  -0.00009  -0.00081   0.00089   0.00008   1.98497
    D1        2.62753   0.00034  -0.00925   0.00002  -0.00922   2.61831
    D2       -0.64485   0.00003  -0.01478   0.00238  -0.01241  -0.65726
    D3        0.32457   0.00020  -0.01039   0.00052  -0.00987   0.31470
    D4       -2.94782  -0.00011  -0.01593   0.00288  -0.01305  -2.96087
    D5       -1.65476   0.00061  -0.01065   0.00129  -0.00937  -1.66413
    D6        1.35604   0.00031  -0.01619   0.00364  -0.01255   1.34349
    D7        1.16268   0.00006   0.00792  -0.00454   0.00338   1.16606
    D8       -1.95324  -0.00010   0.00812  -0.00352   0.00460  -1.94864
    D9       -2.94973   0.00008   0.00745  -0.00460   0.00285  -2.94688
   D10        0.21754  -0.00008   0.00765  -0.00359   0.00407   0.22160
   D11       -0.87667  -0.00004   0.00859  -0.00518   0.00341  -0.87327
   D12        2.29059  -0.00020   0.00879  -0.00416   0.00463   2.29522
   D13       -0.71513  -0.00002  -0.00651   0.00061  -0.00589  -0.72102
   D14        1.41942  -0.00025  -0.00671   0.00128  -0.00544   1.41398
   D15       -2.80753  -0.00013  -0.00659   0.00153  -0.00506  -2.81259
   D16       -2.90084   0.00007   0.00399   0.00113   0.00512  -2.89572
   D17        0.28282  -0.00018   0.00466   0.00028   0.00495   0.28777
   D18       -0.75460   0.00006   0.01031  -0.00264   0.00767  -0.74694
   D19        2.47282   0.00002   0.00773  -0.00014   0.00759   2.48041
   D20       -0.92369   0.00022   0.01696   0.00303   0.02000  -0.90369
   D21        2.22287  -0.00003   0.01846   0.00240   0.02086   2.24373
   D22        2.33949   0.00050   0.02222   0.00085   0.02308   2.36257
   D23       -0.79713   0.00025   0.02372   0.00022   0.02394  -0.77319
   D24       -3.10950  -0.00023  -0.00080  -0.00029  -0.00109  -3.11058
   D25        0.00584  -0.00008  -0.00102  -0.00133  -0.00235   0.00349
   D26       -0.00444  -0.00002   0.00033   0.00091   0.00124  -0.00320
   D27        3.14017   0.00005  -0.00134   0.00146   0.00012   3.14029
   D28        0.74397   0.00014   0.00369  -0.00137   0.00232   0.74628
   D29       -1.35003   0.00008   0.00338  -0.00099   0.00239  -1.34764
   D30        2.88700   0.00006   0.00343  -0.00121   0.00223   2.88922
   D31       -1.33948   0.00004   0.00411  -0.00191   0.00220  -1.33728
   D32        2.84970  -0.00003   0.00381  -0.00152   0.00228   2.85198
   D33        0.80355  -0.00004   0.00385  -0.00174   0.00212   0.80566
   D34        2.78234   0.00004   0.00451  -0.00313   0.00139   2.78372
   D35        0.68834  -0.00003   0.00421  -0.00274   0.00146   0.68980
   D36       -1.35782  -0.00004   0.00425  -0.00296   0.00130  -1.35652
   D37        2.91010   0.00000   0.01421  -0.00985   0.00436   2.91446
   D38        0.78711  -0.00004   0.01375  -0.00948   0.00427   0.79138
   D39       -1.23331  -0.00006   0.01401  -0.00914   0.00487  -1.22844
   D40       -1.23497   0.00005   0.01312  -0.00917   0.00396  -1.23102
   D41        2.92521   0.00001   0.01267  -0.00880   0.00387   2.92908
   D42        0.90479  -0.00001   0.01293  -0.00846   0.00447   0.90926
   D43        0.92113   0.00009   0.01293  -0.00850   0.00443   0.92555
   D44       -1.20187   0.00004   0.01248  -0.00813   0.00435  -1.19753
   D45        3.06089   0.00003   0.01273  -0.00779   0.00494   3.06584
   D46        0.80147  -0.00005  -0.00599   0.00251  -0.00348   0.79800
   D47        2.93088  -0.00005  -0.00643   0.00255  -0.00388   2.92701
   D48       -1.31313  -0.00004  -0.00677   0.00323  -0.00354  -1.31668
   D49       -1.30894  -0.00012  -0.00540   0.00306  -0.00234  -1.31129
   D50        0.82046  -0.00012  -0.00583   0.00309  -0.00274   0.81772
   D51        2.85964  -0.00012  -0.00618   0.00377  -0.00241   2.85723
   D52        2.80577   0.00014  -0.00544   0.00213  -0.00331   2.80246
   D53       -1.34801   0.00014  -0.00588   0.00217  -0.00371  -1.35172
   D54        0.69116   0.00015  -0.00622   0.00285  -0.00338   0.68779
   D55        2.84589  -0.00014  -0.00145   0.00380   0.00235   2.84824
   D56       -0.38245  -0.00012   0.00117   0.00125   0.00242  -0.38002
   D57       -1.32235  -0.00004  -0.00159   0.00358   0.00200  -1.32035
   D58        1.73250  -0.00002   0.00103   0.00104   0.00207   1.73457
   D59        0.71603  -0.00002  -0.00093   0.00349   0.00256   0.71859
   D60       -2.51231   0.00000   0.00169   0.00095   0.00264  -2.50967
   D61       -3.00628  -0.00023   0.01933  -0.00592   0.01340  -2.99288
   D62        1.14619  -0.00013   0.02018  -0.00662   0.01356   1.15975
   D63       -0.90927  -0.00011   0.02026  -0.00720   0.01305  -0.89621
   D64       -0.89958  -0.00011   0.01937  -0.00604   0.01333  -0.88625
   D65       -3.03030  -0.00002   0.02022  -0.00674   0.01349  -3.01681
   D66        1.19743   0.00001   0.02030  -0.00732   0.01299   1.21041
   D67        1.14911  -0.00008   0.01972  -0.00685   0.01288   1.16198
   D68       -0.98161   0.00002   0.02057  -0.00754   0.01303  -0.96858
   D69       -3.03707   0.00005   0.02065  -0.00812   0.01253  -3.02454
   D70       -3.13461   0.00001  -0.00683   0.00215  -0.00468  -3.13928
   D71       -1.01771   0.00001  -0.00670   0.00212  -0.00458  -1.02230
   D72        1.02972   0.00000  -0.00707   0.00206  -0.00501   1.02471
   D73        1.03696   0.00002  -0.00671   0.00235  -0.00437   1.03259
   D74       -3.12934   0.00003  -0.00658   0.00231  -0.00427  -3.13361
   D75       -1.08190   0.00002  -0.00695   0.00225  -0.00470  -1.08661
   D76       -1.02523  -0.00004  -0.00602   0.00140  -0.00463  -1.02986
   D77        1.09166  -0.00003  -0.00590   0.00136  -0.00454   1.08713
   D78        3.13909  -0.00004  -0.00626   0.00130  -0.00496   3.13413
   D79       -0.12824  -0.00011  -0.00164  -0.00164  -0.00327  -0.13151
   D80        2.99369   0.00003  -0.00048  -0.00292  -0.00340   2.99029
   D81        3.10386  -0.00016  -0.00439   0.00100  -0.00339   3.10047
   D82       -0.05740  -0.00001  -0.00324  -0.00028  -0.00352  -0.06091
   D83        0.99430  -0.00001  -0.00306   0.00106  -0.00200   0.99230
   D84       -1.19214  -0.00025  -0.00294   0.00082  -0.00212  -1.19426
   D85        3.04541   0.00001  -0.00252   0.00060  -0.00192   3.04348
   D86       -2.12803  -0.00015  -0.00419   0.00231  -0.00188  -2.12991
   D87        1.96871  -0.00038  -0.00407   0.00207  -0.00200   1.96672
   D88       -0.07693  -0.00013  -0.00364   0.00184  -0.00180  -0.07873
   D89        0.13228   0.00018   0.00032  -0.00047  -0.00014   0.13214
   D90       -2.96010  -0.00010   0.00113  -0.00147  -0.00034  -2.96043
   D91       -3.02687   0.00029   0.00135  -0.00161  -0.00026  -3.02713
   D92        0.16394   0.00000   0.00216  -0.00261  -0.00046   0.16348
   D93       -1.96055  -0.00001   0.00138   0.00162   0.00300  -1.95755
   D94        1.20253   0.00001   0.00091   0.00098   0.00189   1.20442
   D95        0.16955  -0.00001   0.00049   0.00230   0.00279   0.17234
   D96       -2.95055   0.00001   0.00001   0.00167   0.00168  -2.94887
   D97        2.20935  -0.00004   0.00087   0.00234   0.00321   2.21256
   D98       -0.91075  -0.00002   0.00039   0.00171   0.00210  -0.90865
   D99        1.32189   0.00037  -0.00628  -0.00124  -0.00752   1.31438
   D100      -2.85334   0.00038  -0.00651  -0.00128  -0.00779  -2.86113
   D101      -0.80894   0.00040  -0.00656  -0.00110  -0.00766  -0.81660
   D102      -2.78223  -0.00039  -0.00662  -0.00148  -0.00810  -2.79033
   D103      -0.67428  -0.00037  -0.00685  -0.00152  -0.00837  -0.68265
   D104       1.37012  -0.00035  -0.00690  -0.00134  -0.00824   1.36188
   D105      -0.73388  -0.00006  -0.00683  -0.00062  -0.00745  -0.74133
   D106       1.37407  -0.00004  -0.00706  -0.00066  -0.00772   1.36635
   D107      -2.86471  -0.00002  -0.00711  -0.00048  -0.00759  -2.87230
   D108       1.35210  -0.00045  -0.00736   0.00114  -0.00621   1.34589
   D109      -1.77923  -0.00022  -0.00781   0.00084  -0.00698  -1.78621
   D110      -0.84661  -0.00040  -0.00821   0.00171  -0.00650  -0.85311
   D111       2.30525  -0.00017  -0.00867   0.00140  -0.00726   2.29798
   D112      -2.88782  -0.00051  -0.00788   0.00102  -0.00686  -2.89468
   D113       0.26403  -0.00028  -0.00834   0.00071  -0.00762   0.25641
   D114      -1.04996   0.00000   0.00032   0.00062   0.00094  -1.04903
   D115       3.13912   0.00000   0.00032   0.00061   0.00093   3.14006
   D116       1.04786   0.00000   0.00032   0.00061   0.00093   1.04879
   D117       3.12209   0.00002   0.00013   0.00093   0.00106   3.12314
   D118       1.02799   0.00003   0.00014   0.00092   0.00106   1.02905
   D119      -1.06328   0.00003   0.00013   0.00092   0.00105  -1.06222
   D120       1.07491  -0.00001   0.00016   0.00076   0.00092   1.07583
   D121      -1.01919  -0.00001   0.00017   0.00075   0.00092  -1.01827
   D122      -3.11045  -0.00001   0.00016   0.00075   0.00091  -3.10954
   D123      -0.98882  -0.00007  -0.00901   0.00082  -0.00819  -0.99701
   D124      -3.08328  -0.00005  -0.00869   0.00069  -0.00800  -3.09128
   D125       1.10560  -0.00006  -0.00872   0.00065  -0.00808   1.09752
   D126      -3.08866   0.00000  -0.00823   0.00058  -0.00765  -3.09631
   D127       1.10006   0.00001  -0.00791   0.00046  -0.00745   1.09261
   D128      -0.99425   0.00001  -0.00794   0.00041  -0.00753  -1.00178
   D129       1.14307  -0.00001  -0.00838   0.00045  -0.00793   1.13515
   D130      -0.95139   0.00001  -0.00806   0.00033  -0.00773  -0.95912
   D131      -3.04570   0.00000  -0.00809   0.00028  -0.00781  -3.05351
   D132      -3.07647   0.00044   0.00037  -0.00025   0.00011  -3.07636
   D133       0.02961   0.00013   0.00225   0.00010   0.00235   0.03196
   D134       0.05492   0.00021   0.00082   0.00005   0.00087   0.05579
   D135      -3.12219  -0.00010   0.00270   0.00040   0.00311  -3.11909
   D136       3.11879  -0.00024   0.00009   0.00061   0.00070   3.11949
   D137      -0.02084  -0.00021   0.00020   0.00088   0.00108  -0.01976
   D138      -0.01264  -0.00001  -0.00036   0.00030  -0.00006  -0.01270
   D139       3.13091   0.00002  -0.00025   0.00058   0.00032   3.13123
   D140      -3.11626   0.00002  -0.00113  -0.00102  -0.00215  -3.11841
   D141       0.02934  -0.00003  -0.00165  -0.00120  -0.00285   0.02650
   D142       0.00403   0.00000  -0.00066  -0.00040  -0.00106   0.00297
   D143      -3.13355  -0.00005  -0.00117  -0.00059  -0.00176  -3.13531
   D144       3.11975  -0.00001   0.00096   0.00079   0.00175   3.12150
   D145      -0.02214   0.00000   0.00097   0.00058   0.00155  -0.02058
   D146      -0.00068   0.00001   0.00049   0.00016   0.00065  -0.00003
   D147       3.14061   0.00002   0.00050  -0.00005   0.00045   3.14107
   D148       3.08510  -0.00052   0.00066  -0.00102  -0.00036   3.08474
   D149      -0.06138  -0.00028  -0.00082  -0.00040  -0.00121  -0.06260
   D150      -0.02052  -0.00021  -0.00124  -0.00138  -0.00262  -0.02314
   D151       3.11618   0.00004  -0.00271  -0.00076  -0.00347   3.11271
   D152      -0.02294  -0.00014  -0.00008  -0.00031  -0.00039  -0.02333
   D153       3.13040  -0.00002  -0.00033  -0.00098  -0.00130   3.12909
   D154       3.11670  -0.00017  -0.00019  -0.00058  -0.00077   3.11593
   D155      -0.01315  -0.00005  -0.00044  -0.00125  -0.00169  -0.01483
   D156      -0.00406  -0.00001   0.00033   0.00035   0.00068  -0.00337
   D157       3.13692  -0.00002   0.00017   0.00053   0.00071   3.13763
   D158       3.13354   0.00004   0.00085   0.00053   0.00138   3.13492
   D159      -0.00867   0.00002   0.00069   0.00072   0.00140  -0.00726
   D160      -0.00265  -0.00001   0.00001   0.00014   0.00014  -0.00251
   D161       3.13943   0.00001   0.00001   0.00012   0.00014   3.13957
   D162       3.13924  -0.00002  -0.00001   0.00035   0.00034   3.13958
   D163      -0.00187   0.00000   0.00000   0.00034   0.00034  -0.00153
   D164      -3.12089   0.00039  -0.00111   0.00101  -0.00010  -3.12099
   D165       0.02393   0.00028  -0.00128   0.00183   0.00055   0.02448
   D166       0.02563   0.00014   0.00037   0.00038   0.00075   0.02638
   D167      -3.11273   0.00003   0.00020   0.00120   0.00140  -3.11133
   D168       0.01615   0.00007   0.00008  -0.00004   0.00004   0.01618
   D169      -3.12866   0.00018   0.00024  -0.00084  -0.00060  -3.12926
   D170      -3.13716  -0.00004   0.00032   0.00063   0.00095  -3.13621
   D171       0.00122   0.00007   0.00049  -0.00018   0.00031   0.00153
   D172       0.00069   0.00001   0.00017  -0.00005   0.00012   0.00081
   D173      -3.14100   0.00000   0.00014  -0.00006   0.00008  -3.14092
   D174      -3.14029   0.00002   0.00033  -0.00023   0.00009  -3.14019
   D175       0.00121   0.00001   0.00030  -0.00024   0.00005   0.00126
   D176       0.00265   0.00000  -0.00034  -0.00019  -0.00053   0.00212
   D177      -3.13884   0.00001  -0.00031  -0.00018  -0.00049  -3.13933
   D178      -3.13943  -0.00002  -0.00034  -0.00018  -0.00052  -3.13996
   D179       0.00226  -0.00001  -0.00031  -0.00017  -0.00048   0.00177
   D180       3.11095   0.00027  -0.00012   0.00002  -0.00011   3.11085
   D181      -0.03774   0.00018   0.00027   0.00071   0.00098  -0.03676
   D182      -0.00358   0.00010   0.00008   0.00108   0.00117  -0.00241
   D183       3.13091   0.00001   0.00048   0.00177   0.00225   3.13317
   D184      -0.00018  -0.00002   0.00153  -0.00039   0.00114   0.00096
   D185       3.12987  -0.00009   0.00341   0.00004   0.00344   3.13331
   D186      -3.13463   0.00006   0.00113  -0.00109   0.00004  -3.13459
   D187      -0.00458   0.00000   0.00301  -0.00066   0.00235  -0.00224
   D188       0.00149  -0.00006  -0.00217   0.00000  -0.00217  -0.00068
   D189       3.14025  -0.00010  -0.00675   0.00175  -0.00499   3.13526
   D190      -3.12861   0.00000  -0.00404  -0.00041  -0.00446  -3.13306
   D191       0.01015  -0.00004  -0.00862   0.00134  -0.00728   0.00287
   D192       0.00084   0.00009   0.00129  -0.00027   0.00102   0.00186
   D193       3.13928   0.00002   0.00302  -0.00083   0.00219   3.14147
   D194      -3.13790   0.00013   0.00590  -0.00204   0.00386  -3.13404
   D195       0.00055   0.00006   0.00763  -0.00260   0.00503   0.00558
   D196       1.24295   0.00012  -0.13410   0.06857  -0.06553   1.17741
   D197      -2.93788   0.00009  -0.13319   0.06779  -0.06540  -3.00328
   D198      -0.84019   0.00001  -0.13394   0.06796  -0.06597  -0.90616
   D199      -1.90154   0.00008  -0.13877   0.07036  -0.06841  -1.96995
   D200       0.20082   0.00005  -0.13785   0.06958  -0.06827   0.13255
   D201       2.29851  -0.00003  -0.13860   0.06975  -0.06885   2.22966
         Item               Value     Threshold  Converged?
 Maximum Force            0.001094     0.000450     NO 
 RMS     Force            0.000181     0.000300     YES
 Maximum Displacement     0.206834     0.001800     NO 
 RMS     Displacement     0.027763     0.001200     NO 
 Predicted change in Energy=-1.553137D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.619697   -2.748508   -1.358183
      2          9           0       -6.871501    1.413990   -1.194820
      3          9           0       -7.130086    0.405604    0.709914
      4          9           0       -5.816275    2.127474    0.561160
      5          8           0        4.278793    1.375624    0.466896
      6          8           0        2.321279   -1.650697   -1.669932
      7          8           0        4.936987   -0.023883    1.974954
      8          8           0       -2.111744   -3.662142   -2.297708
      9          8           0       -0.536649   -1.946255   -1.784665
     10          7           0       -1.352317   -3.472330    0.048230
     11          7           0       -3.992230   -2.126460   -0.328366
     12          6           0        3.293364    1.780190   -0.504626
     13          6           0        3.018170    0.680313   -1.529647
     14          6           0        2.027198    2.150819    0.283255
     15          6           0        3.892227    3.015412   -1.193729
     16          6           0        2.907508   -0.671968   -0.910730
     17          6           0        3.449016   -0.955898    0.300600
     18          6           0        0.983626    2.892356   -0.527197
     19          6           0        3.354508   -2.260156    1.032364
     20          6           0        5.344529    2.849760   -1.586698
     21          6           0        4.229248    0.095073    0.971338
     22          6           0        3.888915   -3.433874    0.213349
     23          6           0        1.944014   -2.507576    1.487966
     24          6           0       -0.119468    3.397946    0.337412
     25          6           0        5.869612    4.095710   -2.253118
     26          6           0        5.395450   -3.440323    0.164870
     27          6           0        0.972861   -2.941559    0.582932
     28          6           0        1.592708   -2.292344    2.825327
     29          6           0       -1.409441    2.867458    0.235251
     30          6           0        0.123491    4.433389    1.249338
     31          6           0       -0.366648   -3.099171    0.988868
     32          6           0        0.278845   -2.496002    3.243918
     33          6           0       -0.705652   -2.887026    2.341493
     34          6           0       -2.441954    3.366016    1.029308
     35          6           0       -0.907981    4.928033    2.044341
     36          6           0       -2.193381    4.396112    1.935030
     37          6           0       -2.912717   -1.630168   -0.981364
     38          6           0       -2.825327   -0.287200   -1.379720
     39          6           0       -3.889431    0.577683   -1.098512
     40          6           0       -4.999508    0.067188   -0.428891
     41          6           0       -5.009633   -1.297103   -0.061621
     42          6           0       -6.175706    0.974501   -0.095578
     43          1           0        3.855322    0.643861   -2.281147
     44          1           0        2.077364    0.930573   -2.088164
     45          1           0        2.342401    2.786463    1.154674
     46          1           0        1.581921    1.209752    0.701264
     47          1           0        3.276072    3.234675   -2.104901
     48          1           0        3.803274    3.887515   -0.493650
     49          1           0        0.567825    2.217410   -1.322138
     50          1           0        1.455305    3.770122   -1.048244
     51          1           0        4.005830   -2.178211    1.957518
     52          1           0        5.952678    2.622355   -0.670343
     53          1           0        5.458038    1.976819   -2.281789
     54          1           0        3.526628   -4.388856    0.678223
     55          1           0        3.475896   -3.391429   -0.828868
     56          1           0        5.288201    4.327107   -3.178273
     57          1           0        6.941390    3.958270   -2.535217
     58          1           0        5.796571    4.972410   -1.564939
     59          1           0        1.537345   -1.276292   -2.111416
     60          1           0        5.780896   -2.478390   -0.251723
     61          1           0        5.754532   -4.276771   -0.482107
     62          1           0        5.825948   -3.573985    1.186979
     63          1           0        1.263612   -3.129509   -0.465570
     64          1           0        2.353736   -1.959558    3.548376
     65          1           0       -1.612762    2.049357   -0.473209
     66          1           0        1.136053    4.855680    1.335858
     67          1           0        0.012025   -2.336201    4.299919
     68          1           0       -1.739562   -3.031467    2.688991
     69          1           0       -3.456224    2.945466    0.940375
     70          1           0       -0.707833    5.739935    2.759112
     71          1           0       -3.008001    4.788183    2.561206
     72          1           0       -1.966125   -4.181568    0.386676
     73          1           0       -1.925357    0.078482   -1.902189
     74          1           0       -3.849008    1.639590   -1.390806
     75          1           0       -5.876220   -1.734480    0.471578
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981057      0.0540041      0.0414211
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2845.7949705199 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440899791118     A.U. after   14 cycles
             Convg  =    0.3768D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000286977    0.000061646   -0.000167477
      2        9           0.000068823   -0.000083993   -0.000062479
      3        9          -0.000030755    0.000045449    0.000006632
      4        9          -0.000040673    0.000083482   -0.000089013
      5        8          -0.000234736    0.000031436    0.000007573
      6        8          -0.000105851   -0.000032561    0.000282096
      7        8          -0.000113028   -0.000069977    0.000061220
      8        8          -0.000083157   -0.000120900    0.000166810
      9        8           0.000230057   -0.000035738    0.000023252
     10        7          -0.000069461    0.000269689   -0.000007112
     11        7          -0.000025040   -0.000005273    0.000008396
     12        6           0.000101183   -0.000103164    0.000049855
     13        6           0.000060564   -0.000004171    0.000049560
     14        6          -0.000001143   -0.000074776   -0.000173040
     15        6           0.000119942    0.000009528    0.000056139
     16        6           0.000220077    0.000224328   -0.000174214
     17        6           0.000013015   -0.000281848   -0.000181442
     18        6          -0.000219591    0.000062558   -0.000063629
     19        6           0.000027398    0.000593211    0.000076398
     20        6          -0.000056877    0.000055585   -0.000017488
     21        6           0.000152898    0.000030996   -0.000023446
     22        6          -0.000184987   -0.000190246    0.000105814
     23        6          -0.000018701   -0.000154603    0.000028192
     24        6           0.000144832   -0.000008126    0.000102690
     25        6          -0.000038384   -0.000020350   -0.000025442
     26        6           0.000006452   -0.000037944    0.000001218
     27        6          -0.000085390   -0.000092457   -0.000103503
     28        6          -0.000046975    0.000088634    0.000014590
     29        6          -0.000098483    0.000049364    0.000025924
     30        6          -0.000028419   -0.000017933    0.000009068
     31        6           0.000214426   -0.000324106    0.000208027
     32        6          -0.000060394   -0.000005702   -0.000040594
     33        6           0.000101654    0.000171666   -0.000148601
     34        6           0.000090344   -0.000014280    0.000014543
     35        6           0.000007235    0.000033174   -0.000003817
     36        6           0.000008018   -0.000005335   -0.000001286
     37        6           0.000260150    0.000031154    0.000024443
     38        6          -0.000080005    0.000069147    0.000004413
     39        6           0.000066380   -0.000095311    0.000071519
     40        6          -0.000147346   -0.000068931    0.000038637
     41        6          -0.000002220    0.000087042   -0.000074067
     42        6           0.000016560    0.000054784    0.000090784
     43        1           0.000064347   -0.000008273   -0.000021272
     44        1           0.000004905   -0.000022359   -0.000013558
     45        1          -0.000038611   -0.000037945    0.000020113
     46        1           0.000000901    0.000064190   -0.000017082
     47        1           0.000022334   -0.000015462   -0.000016341
     48        1           0.000009334   -0.000043248    0.000062653
     49        1           0.000008664   -0.000005295   -0.000013192
     50        1           0.000065687    0.000084500    0.000029450
     51        1           0.000067757   -0.000026893   -0.000046301
     52        1          -0.000011368   -0.000017504    0.000023417
     53        1          -0.000025077   -0.000002338   -0.000014727
     54        1           0.000050930   -0.000013748    0.000087052
     55        1          -0.000045248    0.000059345   -0.000024460
     56        1           0.000015996    0.000001986    0.000002135
     57        1           0.000003397    0.000013854   -0.000003060
     58        1           0.000004969    0.000006948    0.000018510
     59        1          -0.000067844   -0.000050772   -0.000023372
     60        1           0.000056077   -0.000010142   -0.000031829
     61        1           0.000031593   -0.000002599    0.000000786
     62        1           0.000034565   -0.000022178    0.000005866
     63        1          -0.000072211    0.000117865   -0.000084266
     64        1          -0.000018803    0.000027645   -0.000050056
     65        1           0.000014836   -0.000014716   -0.000019606
     66        1          -0.000018290   -0.000007284   -0.000016699
     67        1           0.000033842    0.000006412    0.000001794
     68        1           0.000006250   -0.000009031    0.000002085
     69        1          -0.000020041    0.000014857   -0.000079234
     70        1          -0.000011221   -0.000016898    0.000001424
     71        1           0.000007994   -0.000011648    0.000002914
     72        1           0.000030312   -0.000178150    0.000042504
     73        1          -0.000027889   -0.000045404   -0.000033456
     74        1          -0.000044096   -0.000052921    0.000051657
     75        1           0.000014595    0.000012053   -0.000014993
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000593211 RMS     0.000095417

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000549138 RMS     0.000104977
 Search for a local minimum.
 Step number  49 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   41   42   43   44   45
                                                     46   47   48   49
 DE=  7.13D-06 DEPred=-1.55D-05 R=-4.59D-01
 Trust test=-4.59D-01 RLast= 1.84D-01 DXMaxT set to 3.02D-01
     Eigenvalues ---    0.00005   0.00141   0.00199   0.00248   0.00309
     Eigenvalues ---    0.00349   0.00389   0.00442   0.00477   0.00493
     Eigenvalues ---    0.00577   0.00653   0.00884   0.01094   0.01164
     Eigenvalues ---    0.01346   0.01462   0.01559   0.01583   0.01634
     Eigenvalues ---    0.01732   0.01815   0.01898   0.01932   0.02043
     Eigenvalues ---    0.02092   0.02149   0.02154   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02158   0.02163   0.02167
     Eigenvalues ---    0.02187   0.02208   0.02234   0.02241   0.02275
     Eigenvalues ---    0.02295   0.02366   0.02450   0.02842   0.03174
     Eigenvalues ---    0.03574   0.03698   0.03795   0.03823   0.04009
     Eigenvalues ---    0.04424   0.04560   0.04818   0.04877   0.04928
     Eigenvalues ---    0.04972   0.05174   0.05261   0.05523   0.05616
     Eigenvalues ---    0.05653   0.05680   0.05696   0.05723   0.05771
     Eigenvalues ---    0.06212   0.06652   0.07444   0.08141   0.08236
     Eigenvalues ---    0.08372   0.08509   0.08615   0.09294   0.09501
     Eigenvalues ---    0.09654   0.10114   0.10601   0.10772   0.10992
     Eigenvalues ---    0.12030   0.12148   0.12294   0.12377   0.12940
     Eigenvalues ---    0.12974   0.13942   0.15399   0.15556   0.15840
     Eigenvalues ---    0.15973   0.15976   0.15995   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16007
     Eigenvalues ---    0.16010   0.16019   0.16050   0.16074   0.16218
     Eigenvalues ---    0.16255   0.16625   0.17581   0.18546   0.18940
     Eigenvalues ---    0.20377   0.20782   0.21357   0.21885   0.21916
     Eigenvalues ---    0.21993   0.22065   0.22201   0.22304   0.22441
     Eigenvalues ---    0.22798   0.22911   0.23301   0.23525   0.23537
     Eigenvalues ---    0.23697   0.23825   0.24615   0.24637   0.24792
     Eigenvalues ---    0.24872   0.25180   0.25423   0.25830   0.26178
     Eigenvalues ---    0.26422   0.27257   0.28264   0.29053   0.29369
     Eigenvalues ---    0.29583   0.29669   0.30111   0.30308   0.30609
     Eigenvalues ---    0.31646   0.31993   0.32624   0.33151   0.33689
     Eigenvalues ---    0.33857   0.33898   0.33951   0.34016   0.34037
     Eigenvalues ---    0.34116   0.34161   0.34198   0.34245   0.34256
     Eigenvalues ---    0.34268   0.34268   0.34278   0.34288   0.34338
     Eigenvalues ---    0.34467   0.34520   0.34604   0.34999   0.35078
     Eigenvalues ---    0.35184   0.35198   0.35241   0.35264   0.35272
     Eigenvalues ---    0.35279   0.35365   0.35438   0.35598   0.35714
     Eigenvalues ---    0.35991   0.36676   0.37818   0.38513   0.39534
     Eigenvalues ---    0.41214   0.41774   0.42346   0.42687   0.42877
     Eigenvalues ---    0.44186   0.44960   0.45603   0.45885   0.46086
     Eigenvalues ---    0.46448   0.46503   0.46520   0.46607   0.47138
     Eigenvalues ---    0.47704   0.48221   0.48922   0.50772   0.51447
     Eigenvalues ---    0.51889   0.52646   0.52890   0.53057   0.54292
     Eigenvalues ---    0.57221   0.61679   0.67842   0.70776   0.79594
     Eigenvalues ---    0.88375   0.95090   0.98513   1.502981000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is   4.82D-05 Eigenvector:
                         D199      D201      D200      D196      D198
   1                    0.39814   0.39322   0.39304   0.38456   0.37964
                         D197       D69       D68       D66       D65
   1                    0.37946  -0.06563  -0.06495  -0.06469  -0.06401
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46   45
 RFO step:  Lambda=-6.81030802D-06.
 DIIS coeffs:      2.05715     -3.08084      0.95844      0.88879      0.17646
 Iteration  1 RMS(Cart)=  0.02709120 RMS(Int)=  0.00059423
 Iteration  2 RMS(Cart)=  0.00067554 RMS(Int)=  0.00000139
 Iteration  3 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000131
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64531  -0.00021  -0.00043  -0.00029  -0.00072   2.64459
    R2        2.67147  -0.00022  -0.00056  -0.00028  -0.00084   2.67062
    R3        3.03147  -0.00001   0.00048   0.00010   0.00058   3.03205
    R4        3.30814  -0.00002   0.00020   0.00033   0.00053   3.30868
    R5        2.59493   0.00011   0.00010   0.00000   0.00010   2.59503
    R6        2.59333  -0.00002  -0.00020   0.00015  -0.00005   2.59329
    R7        2.59784  -0.00006   0.00013  -0.00016  -0.00003   2.59781
    R8        2.72448   0.00018   0.00005   0.00001   0.00006   2.72455
    R9        2.60256   0.00011   0.00026   0.00016   0.00042   2.60298
   R10        2.58966  -0.00030  -0.00030  -0.00054  -0.00084   2.58881
   R11        1.84153   0.00001   0.00008  -0.00011  -0.00002   1.84151
   R12        2.33156   0.00008  -0.00005   0.00009   0.00003   2.33160
   R13        2.66953  -0.00017  -0.00023  -0.00017  -0.00041   2.66912
   R14        1.88436   0.00000   0.00023   0.00007   0.00030   1.88465
   R15        2.56200  -0.00010  -0.00020   0.00017  -0.00003   2.56197
   R16        2.53117  -0.00010  -0.00003  -0.00016  -0.00020   2.53098
   R17        2.88833   0.00000  -0.00005   0.00028   0.00023   2.88856
   R18        2.90385  -0.00020  -0.00019  -0.00021  -0.00040   2.90345
   R19        2.90261  -0.00007   0.00023  -0.00065  -0.00042   2.90218
   R20        2.81814  -0.00006   0.00024  -0.00029  -0.00005   2.81810
   R21        2.12702  -0.00003  -0.00004  -0.00006  -0.00010   2.12692
   R22        2.12095   0.00002   0.00009  -0.00007   0.00001   2.12096
   R23        2.86326  -0.00012  -0.00020   0.00016  -0.00004   2.86323
   R24        2.12354   0.00005   0.00008   0.00009   0.00017   2.12371
   R25        2.12004   0.00002   0.00016  -0.00004   0.00012   2.12016
   R26        2.86033   0.00011   0.00015  -0.00003   0.00013   2.86045
   R27        2.11949   0.00003   0.00007   0.00000   0.00007   2.11956
   R28        2.12002   0.00006   0.00014  -0.00009   0.00005   2.12008
   R29        2.56416  -0.00014   0.00005   0.00002   0.00007   2.56423
   R30        2.83175   0.00016   0.00026   0.00020   0.00046   2.83221
   R31        2.77937   0.00006  -0.00029   0.00051   0.00022   2.77959
   R32        2.81562   0.00006   0.00017   0.00022   0.00039   2.81601
   R33        2.12153   0.00001   0.00024  -0.00018   0.00006   2.12159
   R34        2.12495  -0.00010  -0.00034   0.00003  -0.00031   2.12464
   R35        2.88701  -0.00026  -0.00080   0.00004  -0.00076   2.88625
   R36        2.83980  -0.00006   0.00051  -0.00037   0.00014   2.83994
   R37        2.14369  -0.00008  -0.00014  -0.00004  -0.00019   2.14350
   R38        2.84855   0.00001   0.00003  -0.00010  -0.00008   2.84847
   R39        2.12228   0.00002   0.00005  -0.00003   0.00001   2.12229
   R40        2.11958   0.00000  -0.00001  -0.00002  -0.00003   2.11955
   R41        2.84844  -0.00015   0.00000  -0.00039  -0.00039   2.84805
   R42        2.12067   0.00007   0.00029  -0.00010   0.00020   2.12086
   R43        2.12004   0.00000   0.00003  -0.00007  -0.00004   2.12000
   R44        2.63924   0.00004  -0.00003   0.00000  -0.00003   2.63921
   R45        2.64445  -0.00011   0.00007  -0.00023  -0.00016   2.64429
   R46        2.64284  -0.00007   0.00001  -0.00014  -0.00014   2.64270
   R47        2.64749   0.00001   0.00001   0.00011   0.00012   2.64761
   R48        2.11066   0.00000   0.00001  -0.00001   0.00000   2.11066
   R49        2.11039   0.00001   0.00001  -0.00001   0.00000   2.11039
   R50        2.11069   0.00000   0.00000  -0.00001  -0.00001   2.11068
   R51        2.11061  -0.00002  -0.00006  -0.00001  -0.00007   2.11054
   R52        2.11038   0.00000   0.00005  -0.00004   0.00000   2.11038
   R53        2.11100  -0.00001  -0.00003   0.00000  -0.00003   2.11097
   R54        2.66171   0.00024   0.00030  -0.00005   0.00025   2.66196
   R55        2.08660   0.00013   0.00011   0.00003   0.00014   2.08674
   R56        2.63407  -0.00002  -0.00009   0.00002  -0.00008   2.63399
   R57        2.08102  -0.00002  -0.00005  -0.00003  -0.00009   2.08094
   R58        2.63559  -0.00004   0.00012  -0.00005   0.00007   2.63566
   R59        2.08088   0.00001   0.00016   0.00001   0.00018   2.08106
   R60        2.63252   0.00004   0.00002  -0.00009  -0.00007   2.63244
   R61        2.07964   0.00002   0.00003   0.00000   0.00003   2.07967
   R62        2.66547  -0.00019  -0.00013  -0.00006  -0.00019   2.66528
   R63        2.62971   0.00000   0.00013  -0.00011   0.00001   2.62973
   R64        2.08030   0.00000   0.00002  -0.00001   0.00001   2.08031
   R65        2.07920   0.00001   0.00002  -0.00002   0.00000   2.07921
   R66        2.63427   0.00002   0.00006  -0.00009  -0.00003   2.63424
   R67        2.08171  -0.00002  -0.00015  -0.00008  -0.00023   2.08149
   R68        2.63693   0.00007   0.00003  -0.00003   0.00000   2.63693
   R69        2.07882   0.00002   0.00005  -0.00002   0.00003   2.07884
   R70        2.07820   0.00001   0.00002  -0.00001   0.00002   2.07822
   R71        2.65228   0.00013   0.00016  -0.00009   0.00007   2.65235
   R72        2.64522   0.00009   0.00001   0.00031   0.00032   2.64554
   R73        2.08440   0.00003   0.00005  -0.00002   0.00003   2.08443
   R74        2.63294  -0.00009  -0.00001  -0.00015  -0.00016   2.63278
   R75        2.08275   0.00005   0.00004  -0.00002   0.00002   2.08277
   R76        2.66999   0.00003  -0.00002   0.00024   0.00022   2.67021
   R77        2.87695  -0.00010  -0.00007  -0.00001  -0.00008   2.87687
   R78        2.09289   0.00000   0.00001  -0.00002   0.00000   2.09288
    A1        2.02328  -0.00004   0.00003  -0.00007  -0.00005   2.02323
    A2        1.93106   0.00013   0.00012  -0.00021  -0.00009   1.93097
    A3        1.87737   0.00013  -0.00087  -0.00013  -0.00100   1.87637
    A4        1.97453   0.00016   0.00110   0.00016   0.00126   1.97579
    A5        1.84240   0.00007  -0.00004   0.00013   0.00009   1.84248
    A6        1.79532  -0.00052  -0.00057   0.00016  -0.00041   1.79492
    A7        2.07504  -0.00005  -0.00104  -0.00048  -0.00150   2.07354
    A8        1.89729  -0.00013   0.00017  -0.00090  -0.00073   1.89656
    A9        2.19061  -0.00027   0.00216   0.00011   0.00227   2.19288
   A10        2.11285   0.00009  -0.00177  -0.00037  -0.00214   2.11071
   A11        1.97293   0.00015  -0.00089   0.00009  -0.00080   1.97213
   A12        2.06470  -0.00003  -0.00008   0.00005  -0.00004   2.06466
   A13        1.95308   0.00004  -0.00079   0.00005  -0.00073   1.95235
   A14        1.86019   0.00023  -0.00008   0.00054   0.00045   1.86064
   A15        1.83536  -0.00013   0.00068  -0.00075  -0.00007   1.83529
   A16        1.94879  -0.00032   0.00062  -0.00030   0.00032   1.94911
   A17        1.92626   0.00021  -0.00023   0.00062   0.00039   1.92665
   A18        1.93620  -0.00001  -0.00021  -0.00019  -0.00039   1.93580
   A19        1.96878  -0.00005  -0.00034  -0.00017  -0.00050   1.96828
   A20        1.91468   0.00011  -0.00023   0.00051   0.00028   1.91496
   A21        1.90096  -0.00005  -0.00018  -0.00005  -0.00023   1.90072
   A22        1.87855  -0.00001   0.00053  -0.00017   0.00035   1.87890
   A23        1.92465   0.00003   0.00026  -0.00023   0.00003   1.92468
   A24        1.87384  -0.00002  -0.00001   0.00013   0.00012   1.87395
   A25        1.99468  -0.00040   0.00025   0.00010   0.00036   1.99503
   A26        1.87854   0.00020  -0.00035   0.00005  -0.00030   1.87824
   A27        1.89205   0.00001  -0.00032  -0.00012  -0.00044   1.89161
   A28        1.90832   0.00010   0.00041   0.00003   0.00044   1.90876
   A29        1.91395   0.00014   0.00011  -0.00017  -0.00007   1.91389
   A30        1.87222  -0.00004  -0.00014   0.00011  -0.00002   1.87220
   A31        1.98510   0.00009  -0.00026   0.00013  -0.00013   1.98497
   A32        1.88336  -0.00003   0.00020   0.00020   0.00040   1.88376
   A33        1.89048  -0.00006   0.00046  -0.00080  -0.00034   1.89015
   A34        1.91515  -0.00001  -0.00043   0.00068   0.00024   1.91539
   A35        1.89987  -0.00002   0.00040  -0.00045  -0.00005   1.89982
   A36        1.88749   0.00002  -0.00038   0.00024  -0.00014   1.88736
   A37        2.03694   0.00007   0.00051  -0.00028   0.00023   2.03717
   A38        2.11279  -0.00013   0.00004  -0.00007  -0.00004   2.11275
   A39        2.13014   0.00006  -0.00039   0.00037  -0.00002   2.13012
   A40        2.20545  -0.00055   0.00008   0.00001   0.00009   2.20555
   A41        2.05930   0.00007   0.00008  -0.00014  -0.00006   2.05924
   A42        2.01828   0.00048  -0.00015   0.00013  -0.00003   2.01825
   A43        1.94507   0.00024  -0.00010  -0.00018  -0.00029   1.94478
   A44        1.91730  -0.00005  -0.00025  -0.00003  -0.00028   1.91702
   A45        1.91875  -0.00010   0.00029  -0.00001   0.00027   1.91903
   A46        1.91845  -0.00016  -0.00027   0.00018  -0.00009   1.91837
   A47        1.89079   0.00003   0.00045  -0.00001   0.00044   1.89123
   A48        1.87188   0.00002  -0.00011   0.00007  -0.00004   1.87183
   A49        1.96582   0.00000   0.00144  -0.00016   0.00128   1.96710
   A50        1.92895  -0.00032  -0.00118   0.00056  -0.00062   1.92833
   A51        1.87462   0.00022  -0.00035   0.00020  -0.00016   1.87447
   A52        1.94375   0.00026  -0.00012  -0.00019  -0.00031   1.94344
   A53        1.86698  -0.00011   0.00007  -0.00013  -0.00006   1.86691
   A54        1.87921  -0.00004   0.00014  -0.00030  -0.00016   1.87905
   A55        1.93751   0.00000   0.00016  -0.00011   0.00005   1.93756
   A56        1.90699  -0.00001  -0.00005  -0.00019  -0.00025   1.90674
   A57        1.92108   0.00002  -0.00048   0.00056   0.00008   1.92116
   A58        1.91715   0.00000   0.00005  -0.00006  -0.00001   1.91714
   A59        1.91141  -0.00002   0.00038  -0.00021   0.00018   1.91159
   A60        1.86843   0.00001  -0.00007   0.00001  -0.00006   1.86837
   A61        1.94652  -0.00010  -0.00025  -0.00003  -0.00028   1.94625
   A62        2.11351  -0.00007  -0.00020  -0.00014  -0.00034   2.11317
   A63        2.22227   0.00018   0.00043   0.00015   0.00058   2.22285
   A64        1.94996   0.00003   0.00060  -0.00021   0.00039   1.95035
   A65        1.89524  -0.00009  -0.00090   0.00004  -0.00087   1.89437
   A66        1.91791   0.00008   0.00059  -0.00013   0.00047   1.91838
   A67        1.90959   0.00004   0.00004  -0.00003   0.00001   1.90960
   A68        1.91584  -0.00008  -0.00048   0.00014  -0.00034   1.91550
   A69        1.87358   0.00002   0.00012   0.00020   0.00033   1.87391
   A70        2.10292   0.00016   0.00006   0.00044   0.00050   2.10342
   A71        2.09445  -0.00022  -0.00024  -0.00030  -0.00055   2.09390
   A72        2.08578   0.00007   0.00019  -0.00014   0.00005   2.08583
   A73        2.10805  -0.00024  -0.00010   0.00041   0.00031   2.10836
   A74        2.09453   0.00021   0.00007  -0.00044  -0.00037   2.09417
   A75        2.08042   0.00003   0.00003   0.00003   0.00006   2.08048
   A76        1.93490  -0.00002  -0.00002  -0.00001  -0.00003   1.93488
   A77        1.92224  -0.00001  -0.00005   0.00000  -0.00005   1.92220
   A78        1.93223  -0.00002  -0.00011  -0.00004  -0.00014   1.93208
   A79        1.89214   0.00001   0.00002   0.00002   0.00004   1.89218
   A80        1.88988   0.00002   0.00007   0.00001   0.00009   1.88997
   A81        1.89125   0.00002   0.00008   0.00001   0.00010   1.89135
   A82        1.93183  -0.00005  -0.00024  -0.00004  -0.00028   1.93155
   A83        1.92112  -0.00003  -0.00023  -0.00002  -0.00025   1.92088
   A84        1.93505  -0.00004   0.00007  -0.00010  -0.00003   1.93502
   A85        1.89444   0.00003  -0.00008   0.00010   0.00002   1.89447
   A86        1.88740   0.00006   0.00041  -0.00004   0.00037   1.88777
   A87        1.89288   0.00003   0.00008   0.00010   0.00019   1.89306
   A88        2.10517  -0.00014  -0.00005   0.00008   0.00003   2.10520
   A89        2.07731  -0.00002  -0.00044   0.00016  -0.00028   2.07703
   A90        2.10022   0.00016   0.00054  -0.00022   0.00033   2.10055
   A91        2.09572   0.00000  -0.00022   0.00006  -0.00016   2.09557
   A92        2.09494  -0.00006  -0.00019   0.00006  -0.00012   2.09482
   A93        2.09252   0.00006   0.00041  -0.00013   0.00028   2.09280
   A94        2.10095   0.00006   0.00006  -0.00011  -0.00005   2.10090
   A95        2.09338  -0.00002   0.00006   0.00003   0.00009   2.09347
   A96        2.08885  -0.00005  -0.00012   0.00008  -0.00004   2.08881
   A97        2.10075  -0.00007  -0.00007   0.00005  -0.00002   2.10073
   A98        2.08787   0.00003   0.00000  -0.00003  -0.00003   2.08785
   A99        2.09457   0.00004   0.00006  -0.00002   0.00005   2.09461
   A100       2.09580   0.00013   0.00055  -0.00007   0.00048   2.09628
   A101       2.10665  -0.00017  -0.00039   0.00006  -0.00032   2.10633
   A102       2.08072   0.00005  -0.00017   0.00000  -0.00017   2.08055
   A103       2.10966   0.00001   0.00011   0.00008   0.00018   2.10984
   A104       2.08900   0.00002   0.00024  -0.00015   0.00009   2.08909
   A105       2.08448  -0.00004  -0.00034   0.00007  -0.00027   2.08421
   A106       2.08760   0.00001   0.00011  -0.00013  -0.00002   2.08759
   A107       2.10479   0.00000   0.00016  -0.00004   0.00012   2.10491
   A108       2.09079   0.00000  -0.00028   0.00017  -0.00011   2.09068
   A109       2.09678  -0.00005  -0.00011   0.00011   0.00000   2.09678
   A110       2.09347  -0.00004   0.00000   0.00020   0.00020   2.09367
   A111       2.09294   0.00009   0.00011  -0.00031  -0.00020   2.09274
   A112       2.09671   0.00002   0.00007  -0.00009  -0.00003   2.09669
   A113       2.09226  -0.00001  -0.00004   0.00006   0.00002   2.09229
   A114       2.09421  -0.00001  -0.00003   0.00003   0.00000   2.09421
   A115       2.09075  -0.00001   0.00002   0.00002   0.00004   2.09079
   A116       2.09591   0.00000   0.00000  -0.00001  -0.00001   2.09590
   A117       2.09652   0.00001  -0.00002  -0.00001  -0.00003   2.09650
   A118       2.04648  -0.00009   0.00055  -0.00007   0.00048   2.04696
   A119       2.09924   0.00006  -0.00068   0.00015  -0.00052   2.09871
   A120       2.13714   0.00004   0.00011  -0.00008   0.00003   2.13718
   A121       2.07928  -0.00004  -0.00004   0.00002  -0.00002   2.07926
   A122       2.09725   0.00007   0.00035   0.00025   0.00060   2.09785
   A123       2.10664  -0.00004  -0.00031  -0.00028  -0.00058   2.10606
   A124       2.06670  -0.00005  -0.00011   0.00004  -0.00007   2.06663
   A125       2.11081   0.00005   0.00009  -0.00033  -0.00024   2.11057
   A126       2.10563   0.00000   0.00002   0.00030   0.00033   2.10596
   A127       2.07650   0.00004   0.00009  -0.00010  -0.00001   2.07649
   A128       2.09717   0.00001   0.00010   0.00066   0.00077   2.09794
   A129       2.10949  -0.00005  -0.00023  -0.00056  -0.00078   2.10871
   A130       2.14203   0.00004   0.00003   0.00008   0.00011   2.14214
   A131       2.03274  -0.00003  -0.00014   0.00015   0.00001   2.03275
   A132       2.10841  -0.00001   0.00012  -0.00023  -0.00012   2.10829
   A133       1.82363  -0.00001   0.00025   0.00003   0.00029   1.82392
   A134       1.81984   0.00001  -0.00001  -0.00012  -0.00013   1.81971
   A135       1.98991   0.00013   0.00048   0.00004   0.00052   1.99044
   A136       1.82256   0.00011   0.00006  -0.00010  -0.00004   1.82252
   A137       2.00285  -0.00006  -0.00012  -0.00002  -0.00014   2.00271
   A138       1.98497  -0.00016  -0.00063   0.00014  -0.00049   1.98448
    D1        2.61831   0.00025  -0.01057   0.00106  -0.00951   2.60880
    D2       -0.65726   0.00001  -0.01541  -0.00055  -0.01596  -0.67322
    D3        0.31470   0.00004  -0.01171   0.00122  -0.01049   0.30421
    D4       -2.96087  -0.00020  -0.01654  -0.00040  -0.01694  -2.97781
    D5       -1.66413   0.00018  -0.01181   0.00090  -0.01091  -1.67503
    D6        1.34349  -0.00006  -0.01665  -0.00071  -0.01736   1.32613
    D7        1.16606  -0.00003   0.00378   0.00207   0.00585   1.17191
    D8       -1.94864  -0.00014   0.00429   0.00190   0.00619  -1.94246
    D9       -2.94688   0.00003   0.00330   0.00199   0.00529  -2.94159
   D10        0.22160  -0.00007   0.00382   0.00181   0.00563   0.22723
   D11       -0.87327   0.00001   0.00426   0.00229   0.00655  -0.86671
   D12        2.29522  -0.00010   0.00478   0.00211   0.00689   2.30211
   D13       -0.72102   0.00007  -0.00438  -0.00184  -0.00622  -0.72724
   D14        1.41398  -0.00016  -0.00414  -0.00183  -0.00597   1.40801
   D15       -2.81259  -0.00013  -0.00409  -0.00216  -0.00625  -2.81884
   D16       -2.89572  -0.00004   0.00256   0.00169   0.00425  -2.89147
   D17        0.28777  -0.00014   0.00279   0.00232   0.00511   0.29288
   D18       -0.74694   0.00005   0.00926   0.00161   0.01086  -0.73607
   D19        2.48041   0.00005   0.00723   0.00134   0.00856   2.48897
   D20       -0.90369  -0.00015   0.01711  -0.00147   0.01565  -0.88805
   D21        2.24373  -0.00023   0.01867  -0.00123   0.01744   2.26117
   D22        2.36257   0.00008   0.02170   0.00007   0.02177   2.38434
   D23       -0.77319  -0.00001   0.02326   0.00031   0.02356  -0.74963
   D24       -3.11058  -0.00012  -0.00051  -0.00055  -0.00106  -3.11165
   D25        0.00349  -0.00001  -0.00105  -0.00037  -0.00142   0.00207
   D26       -0.00320  -0.00004   0.00010   0.00038   0.00048  -0.00273
   D27        3.14029   0.00000  -0.00112   0.00014  -0.00099   3.13930
   D28        0.74628   0.00005   0.00257   0.00001   0.00258   0.74887
   D29       -1.34764   0.00002   0.00228  -0.00001   0.00227  -1.34537
   D30        2.88922   0.00002   0.00254  -0.00043   0.00211   2.89133
   D31       -1.33728  -0.00005   0.00278  -0.00050   0.00229  -1.33499
   D32        2.85198  -0.00008   0.00250  -0.00052   0.00198   2.85396
   D33        0.80566  -0.00008   0.00275  -0.00094   0.00181   0.80747
   D34        2.78372   0.00004   0.00278  -0.00049   0.00229   2.78601
   D35        0.68980   0.00001   0.00249  -0.00052   0.00197   0.69177
   D36       -1.35652   0.00001   0.00275  -0.00094   0.00181  -1.35471
   D37        2.91446   0.00003   0.01129  -0.00031   0.01098   2.92544
   D38        0.79138   0.00001   0.01085  -0.00045   0.01040   0.80178
   D39       -1.22844  -0.00005   0.01136  -0.00055   0.01080  -1.21764
   D40       -1.23102   0.00003   0.01064  -0.00008   0.01056  -1.22046
   D41        2.92908   0.00001   0.01020  -0.00022   0.00998   2.93907
   D42        0.90926  -0.00005   0.01071  -0.00032   0.01039   0.91965
   D43        0.92555   0.00007   0.01064   0.00037   0.01101   0.93656
   D44       -1.19753   0.00005   0.01020   0.00023   0.01043  -1.18710
   D45        3.06584  -0.00001   0.01070   0.00013   0.01083   3.07667
   D46        0.79800  -0.00006  -0.00544  -0.00374  -0.00917   0.78882
   D47        2.92701  -0.00003  -0.00601  -0.00264  -0.00865   2.91835
   D48       -1.31668  -0.00006  -0.00611  -0.00267  -0.00878  -1.32545
   D49       -1.31129  -0.00014  -0.00478  -0.00368  -0.00846  -1.31975
   D50        0.81772  -0.00011  -0.00535  -0.00259  -0.00794   0.80978
   D51        2.85723  -0.00014  -0.00545  -0.00262  -0.00807   2.84916
   D52        2.80246   0.00013  -0.00526  -0.00361  -0.00887   2.79359
   D53       -1.35172   0.00016  -0.00583  -0.00251  -0.00835  -1.36006
   D54        0.68779   0.00013  -0.00593  -0.00254  -0.00847   0.67931
   D55        2.84824  -0.00009  -0.00096   0.00122   0.00026   2.84850
   D56       -0.38002  -0.00010   0.00111   0.00147   0.00258  -0.37745
   D57       -1.32035   0.00000  -0.00110   0.00164   0.00053  -1.31982
   D58        1.73457  -0.00001   0.00097   0.00189   0.00286   1.73743
   D59        0.71859  -0.00001  -0.00068   0.00157   0.00089   0.71948
   D60       -2.50967  -0.00003   0.00139   0.00182   0.00321  -2.50646
   D61       -2.99288  -0.00019   0.01912  -0.00275   0.01638  -2.97650
   D62        1.15975  -0.00012   0.01970  -0.00283   0.01687   1.17662
   D63       -0.89621  -0.00006   0.01981  -0.00288   0.01693  -0.87928
   D64       -0.88625  -0.00013   0.01915  -0.00259   0.01656  -0.86969
   D65       -3.01681  -0.00006   0.01973  -0.00268   0.01705  -2.99976
   D66        1.21041   0.00000   0.01984  -0.00273   0.01711   1.22752
   D67        1.16198  -0.00004   0.01929  -0.00254   0.01675   1.17874
   D68       -0.96858   0.00003   0.01987  -0.00262   0.01725  -0.95133
   D69       -3.02454   0.00009   0.01998  -0.00268   0.01730  -3.00724
   D70       -3.13928   0.00002  -0.00734   0.00326  -0.00408   3.13982
   D71       -1.02230   0.00001  -0.00721   0.00299  -0.00423  -1.02652
   D72        1.02471   0.00003  -0.00761   0.00321  -0.00440   1.02031
   D73        1.03259   0.00000  -0.00711   0.00242  -0.00469   1.02790
   D74       -3.13361  -0.00001  -0.00699   0.00215  -0.00483  -3.13844
   D75       -1.08661   0.00000  -0.00738   0.00237  -0.00501  -1.09161
   D76       -1.02986  -0.00001  -0.00664   0.00200  -0.00464  -1.03450
   D77        1.08713  -0.00002  -0.00651   0.00173  -0.00478   1.08235
   D78        3.13413   0.00000  -0.00690   0.00195  -0.00495   3.12918
   D79       -0.13151   0.00002  -0.00123  -0.00072  -0.00195  -0.13346
   D80        2.99029   0.00004  -0.00071  -0.00073  -0.00144   2.98885
   D81        3.10047   0.00002  -0.00341  -0.00097  -0.00439   3.09608
   D82       -0.06091   0.00004  -0.00289  -0.00099  -0.00388  -0.06479
   D83        0.99230  -0.00010  -0.00375   0.00216  -0.00159   0.99071
   D84       -1.19426  -0.00019  -0.00375   0.00210  -0.00166  -1.19592
   D85        3.04348  -0.00009  -0.00307   0.00203  -0.00104   3.04244
   D86       -2.12991  -0.00012  -0.00427   0.00218  -0.00209  -2.13200
   D87        1.96672  -0.00021  -0.00427   0.00212  -0.00215   1.96457
   D88       -0.07873  -0.00012  -0.00359   0.00205  -0.00153  -0.08026
   D89        0.13214   0.00006   0.00095  -0.00095   0.00000   0.13214
   D90       -2.96043  -0.00004   0.00124  -0.00020   0.00104  -2.95939
   D91       -3.02713   0.00008   0.00142  -0.00096   0.00046  -3.02668
   D92        0.16348  -0.00003   0.00171  -0.00022   0.00150   0.16498
   D93       -1.95755  -0.00001  -0.00272   0.00269  -0.00003  -1.95758
   D94        1.20442   0.00003  -0.00274   0.00288   0.00014   1.20456
   D95        0.17234  -0.00002  -0.00329   0.00265  -0.00064   0.17170
   D96       -2.94887   0.00002  -0.00331   0.00284  -0.00047  -2.94934
   D97        2.21256  -0.00006  -0.00331   0.00283  -0.00048   2.21208
   D98       -0.90865  -0.00002  -0.00333   0.00301  -0.00032  -0.90897
   D99        1.31438   0.00012  -0.00551  -0.00145  -0.00696   1.30741
   D100      -2.86113   0.00013  -0.00568  -0.00159  -0.00727  -2.86841
   D101      -0.81660   0.00015  -0.00572  -0.00140  -0.00712  -0.82372
   D102      -2.79033  -0.00010  -0.00608  -0.00098  -0.00705  -2.79738
   D103      -0.68265  -0.00009  -0.00625  -0.00112  -0.00737  -0.69002
   D104       1.36188  -0.00007  -0.00629  -0.00092  -0.00721   1.35467
   D105      -0.74133  -0.00007  -0.00594  -0.00152  -0.00745  -0.74878
   D106       1.36635  -0.00006  -0.00611  -0.00166  -0.00776   1.35859
   D107      -2.87230  -0.00005  -0.00615  -0.00146  -0.00761  -2.87991
   D108       1.34589  -0.00033  -0.00698  -0.00109  -0.00807   1.33781
   D109      -1.78621  -0.00027  -0.00724  -0.00177  -0.00901  -1.79522
   D110      -0.85311  -0.00028  -0.00787  -0.00117  -0.00904  -0.86215
   D111       2.29798  -0.00023  -0.00813  -0.00185  -0.00997   2.28801
   D112      -2.89468  -0.00026  -0.00797  -0.00072  -0.00869  -2.90338
   D113       0.25641  -0.00021  -0.00823  -0.00140  -0.00963   0.24678
   D114      -1.04903   0.00000  -0.00028   0.00085   0.00057  -1.04846
   D115       3.14006   0.00000  -0.00026   0.00083   0.00057   3.14063
   D116       1.04879   0.00000  -0.00027   0.00084   0.00057   1.04935
   D117       3.12314   0.00001  -0.00035   0.00121   0.00085   3.12400
   D118       1.02905   0.00001  -0.00033   0.00118   0.00085   1.02990
   D119      -1.06222   0.00001  -0.00034   0.00119   0.00085  -1.06137
   D120       1.07583   0.00001  -0.00053   0.00135   0.00083   1.07666
   D121      -1.01827   0.00001  -0.00051   0.00133   0.00083  -1.01744
   D122      -3.10954   0.00001  -0.00051   0.00134   0.00082  -3.10872
   D123      -0.99701  -0.00006  -0.00945   0.00016  -0.00929  -1.00630
   D124      -3.09128  -0.00005  -0.00905   0.00007  -0.00898  -3.10026
   D125       1.09752  -0.00005  -0.00904   0.00002  -0.00903   1.08849
   D126      -3.09631   0.00000  -0.00873   0.00027  -0.00846  -3.10477
   D127       1.09261   0.00002  -0.00833   0.00018  -0.00815   1.08446
   D128      -1.00178   0.00002  -0.00832   0.00012  -0.00820  -1.00998
   D129       1.13515   0.00000  -0.00862  -0.00005  -0.00867   1.12648
   D130      -0.95912   0.00001  -0.00822  -0.00014  -0.00835  -0.96748
   D131      -3.05351   0.00001  -0.00822  -0.00019  -0.00841  -3.06191
   D132      -3.07636   0.00009   0.00074  -0.00054   0.00020  -3.07615
   D133       0.03196  -0.00001   0.00246   0.00049   0.00296   0.03491
   D134       0.05579   0.00003   0.00099   0.00014   0.00113   0.05692
   D135      -3.11909  -0.00006   0.00271   0.00117   0.00388  -3.11520
   D136       3.11949   0.00002  -0.00042   0.00117   0.00075   3.12024
   D137      -0.01976  -0.00004  -0.00027   0.00108   0.00082  -0.01895
   D138      -0.01270   0.00007  -0.00067   0.00049  -0.00018  -0.01288
   D139       3.13123   0.00001  -0.00052   0.00041  -0.00011   3.13112
   D140      -3.11841   0.00005  -0.00053   0.00001  -0.00053  -3.11893
   D141       0.02650   0.00001  -0.00106  -0.00060  -0.00166   0.02483
   D142       0.00297   0.00001  -0.00052  -0.00018  -0.00070   0.00227
   D143      -3.13531  -0.00003  -0.00104  -0.00079  -0.00183  -3.13715
   D144       3.12150  -0.00004   0.00047   0.00006   0.00052   3.12203
   D145      -0.02058  -0.00002   0.00058   0.00015   0.00073  -0.01985
   D146      -0.00003   0.00000   0.00045   0.00023   0.00069   0.00065
   D147       3.14107   0.00002   0.00057   0.00032   0.00089  -3.14123
   D148       3.08474  -0.00022   0.00080  -0.00062   0.00018   3.08491
   D149      -0.06260  -0.00014  -0.00073  -0.00086  -0.00159  -0.06419
   D150      -0.02314  -0.00012  -0.00092  -0.00168  -0.00260  -0.02574
   D151       3.11271  -0.00004  -0.00246  -0.00191  -0.00437   3.10834
   D152      -0.02333  -0.00008   0.00010  -0.00039  -0.00029  -0.02362
   D153       3.12909  -0.00005  -0.00015  -0.00060  -0.00075   3.12835
   D154       3.11593  -0.00003  -0.00005  -0.00031  -0.00036   3.11557
   D155      -0.01483   0.00001  -0.00030  -0.00051  -0.00082  -0.01565
   D156      -0.00337  -0.00002   0.00023   0.00000   0.00022  -0.00315
   D157       3.13763  -0.00004   0.00006  -0.00037  -0.00031   3.13732
   D158       3.13492   0.00002   0.00075   0.00060   0.00136   3.13628
   D159      -0.00726   0.00000   0.00058   0.00024   0.00083  -0.00644
   D160      -0.00251  -0.00001  -0.00010  -0.00010  -0.00020  -0.00271
   D161       3.13957   0.00001   0.00000   0.00016   0.00016   3.13972
   D162       3.13958  -0.00003  -0.00021  -0.00019  -0.00041   3.13917
   D163      -0.00153  -0.00001  -0.00012   0.00007  -0.00005  -0.00158
   D164      -3.12099   0.00022  -0.00138   0.00071  -0.00066  -3.12166
   D165       0.02448   0.00011  -0.00157   0.00067  -0.00091   0.02357
   D166       0.02638   0.00013   0.00016   0.00095   0.00111   0.02749
   D167      -3.11133   0.00002  -0.00004   0.00090   0.00087  -3.11046
   D168       0.01618  -0.00002   0.00015  -0.00034  -0.00018   0.01600
   D169      -3.12926   0.00009   0.00035  -0.00029   0.00006  -3.12920
   D170      -3.13621  -0.00006   0.00041  -0.00013   0.00027  -3.13594
   D171       0.00153   0.00005   0.00060  -0.00009   0.00051   0.00205
   D172       0.00081   0.00001   0.00013   0.00014   0.00027   0.00108
   D173      -3.14092   0.00000   0.00003  -0.00003   0.00000  -3.14092
   D174      -3.14019   0.00003   0.00030   0.00050   0.00080  -3.13939
   D175       0.00126   0.00002   0.00020   0.00033   0.00053   0.00179
   D176       0.00212   0.00001  -0.00019  -0.00009  -0.00028   0.00184
   D177      -3.13933   0.00002  -0.00010   0.00009  -0.00001  -3.13934
   D178      -3.13996  -0.00002  -0.00029  -0.00034  -0.00064  -3.14060
   D179       0.00177   0.00000  -0.00019  -0.00017  -0.00037   0.00141
   D180       3.11085   0.00015  -0.00012   0.00031   0.00020   3.11104
   D181      -0.03676   0.00008   0.00054  -0.00027   0.00027  -0.03648
   D182      -0.00241   0.00004   0.00042   0.00013   0.00054  -0.00187
   D183       3.13317  -0.00003   0.00108  -0.00046   0.00062   3.13379
   D184       0.00096  -0.00003   0.00115   0.00011   0.00127   0.00222
   D185       3.13331  -0.00007   0.00309   0.00035   0.00344   3.13675
   D186      -3.13459   0.00004   0.00049   0.00070   0.00118  -3.13341
   D187      -0.00224   0.00000   0.00243   0.00093   0.00336   0.00112
   D188      -0.00068  -0.00001  -0.00204  -0.00011  -0.00214  -0.00282
   D189       3.13526  -0.00002  -0.00556  -0.00011  -0.00566   3.12959
   D190      -3.13306   0.00003  -0.00397  -0.00033  -0.00431  -3.13737
   D191       0.00287   0.00002  -0.00749  -0.00033  -0.00783  -0.00496
   D192       0.00186   0.00005   0.00146  -0.00014   0.00132   0.00318
   D193       3.14147   0.00001   0.00274   0.00011   0.00284  -3.13887
   D194      -3.13404   0.00006   0.00501  -0.00015   0.00486  -3.12918
   D195       0.00558   0.00002   0.00628   0.00010   0.00638   0.01196
   D196       1.17741   0.00003  -0.08733   0.00182  -0.08550   1.09191
   D197      -3.00328   0.00007  -0.08669   0.00188  -0.08481  -3.08809
   D198      -0.90616   0.00005  -0.08720   0.00184  -0.08536  -0.99152
   D199      -1.96995   0.00002  -0.09091   0.00183  -0.08909  -2.05904
   D200       0.13255   0.00006  -0.09028   0.00188  -0.08840   0.04415
   D201       2.22966   0.00004  -0.09078   0.00184  -0.08894   2.14072
         Item               Value     Threshold  Converged?
 Maximum Force            0.000549     0.000450     NO 
 RMS     Force            0.000105     0.000300     YES
 Maximum Displacement     0.222198     0.001800     NO 
 RMS     Displacement     0.027048     0.001200     NO 
 Predicted change in Energy=-2.574975D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.602790   -2.753611   -1.352527
      2          9           0       -6.808664    1.478462   -1.206896
      3          9           0       -7.168098    0.362312    0.620092
      4          9           0       -5.823691    2.066763    0.634141
      5          8           0        4.267138    1.394874    0.455650
      6          8           0        2.331262   -1.648598   -1.675039
      7          8           0        4.940208    0.002314    1.963570
      8          8           0       -2.091057   -3.672801   -2.288030
      9          8           0       -0.522541   -1.949887   -1.781850
     10          7           0       -1.336169   -3.470023    0.058170
     11          7           0       -3.976672   -2.132950   -0.323380
     12          6           0        3.271896    1.790465   -0.509594
     13          6           0        3.004421    0.689177   -1.535325
     14          6           0        2.005840    2.145251    0.285311
     15          6           0        3.852908    3.033869   -1.198763
     16          6           0        2.909556   -0.664673   -0.917274
     17          6           0        3.455454   -0.943352    0.293346
     18          6           0        0.943493    2.863411   -0.521756
     19          6           0        3.371944   -2.247640    1.026890
     20          6           0        5.308468    2.890087   -1.588531
     21          6           0        4.228762    0.114360    0.961761
     22          6           0        3.910783   -3.419593    0.209004
     23          6           0        1.964307   -2.502999    1.487165
     24          6           0       -0.149963    3.375752    0.351437
     25          6           0        5.814242    4.141038   -2.260401
     26          6           0        5.416628   -3.411998    0.147428
     27          6           0        0.990211   -2.934643    0.584206
     28          6           0        1.619214   -2.298449    2.827725
     29          6           0       -1.436995    2.833419    0.279994
     30          6           0        0.099347    4.429678    1.240277
     31          6           0       -0.346917   -3.099226    0.995650
     32          6           0        0.308337   -2.510159    3.251515
     33          6           0       -0.679473   -2.898381    2.351492
     34          6           0       -2.460360    3.337871    1.082197
     35          6           0       -0.922886    4.930213    2.043418
     36          6           0       -2.205383    4.385942    1.965207
     37          6           0       -2.900741   -1.638025   -0.983257
     38          6           0       -2.820363   -0.298595   -1.394907
     39          6           0       -3.887827    0.564288   -1.119514
     40          6           0       -4.993208    0.055670   -0.440933
     41          6           0       -4.996649   -1.305410   -0.061379
     42          6           0       -6.170061    0.961653   -0.106507
     43          1           0        3.839082    0.662175   -2.289910
     44          1           0        2.059011    0.930660   -2.089930
     45          1           0        2.317296    2.791762    1.150173
     46          1           0        1.579921    1.199470    0.712909
     47          1           0        3.235215    3.243264   -2.111257
     48          1           0        3.749250    3.904966   -0.499409
     49          1           0        0.520666    2.170311   -1.297176
     50          1           0        1.399340    3.734864   -1.066592
     51          1           0        4.025304   -2.160075    1.949969
     52          1           0        5.918488    2.677483   -0.669861
     53          1           0        5.437612    2.015456   -2.278729
     54          1           0        3.561628   -4.375469    0.682265
     55          1           0        3.488713   -3.386624   -0.829905
     56          1           0        5.230330    4.358501   -3.187358
     57          1           0        6.888450    4.019463   -2.540536
     58          1           0        5.726159    5.019693   -1.576498
     59          1           0        1.547903   -1.278714   -2.121301
     60          1           0        5.788624   -2.452201   -0.285884
     61          1           0        5.778100   -4.253754   -0.491284
     62          1           0        5.857188   -3.527400    1.167452
     63          1           0        1.277353   -3.117646   -0.466241
     64          1           0        2.382784   -1.967701    3.548956
     65          1           0       -1.645597    2.001958   -0.411318
     66          1           0        1.109548    4.861914    1.301910
     67          1           0        0.046345   -2.359495    4.310070
     68          1           0       -1.710953   -3.049163    2.703496
     69          1           0       -3.472528    2.908249    1.017463
     70          1           0       -0.717853    5.756753    2.739810
     71          1           0       -3.012773    4.782644    2.597813
     72          1           0       -1.957721   -4.169280    0.403641
     73          1           0       -1.923591    0.066601   -1.923215
     74          1           0       -3.854038    1.622663   -1.425192
     75          1           0       -5.860629   -1.741808    0.476829
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980593      0.0541298      0.0415179
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2846.9651394637 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440877656507     A.U. after   14 cycles
             Convg  =    0.4373D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000075842   -0.000025284    0.000033868
      2        9           0.000006630   -0.000014517    0.000005435
      3        9          -0.000006274   -0.000060589    0.000004642
      4        9          -0.000077426    0.000048677   -0.000068437
      5        8           0.000016402    0.000065764    0.000024592
      6        8           0.000079666    0.000026184    0.000021287
      7        8           0.000004814   -0.000024196   -0.000005789
      8        8           0.000044135   -0.000007214    0.000000838
      9        8           0.000009436   -0.000012584    0.000001536
     10        7           0.000031238    0.000074859   -0.000056827
     11        7          -0.000053882    0.000041144   -0.000007993
     12        6           0.000075379    0.000023835   -0.000006339
     13        6          -0.000105388   -0.000060690    0.000041979
     14        6           0.000053110   -0.000059822   -0.000031806
     15        6          -0.000005505   -0.000044641   -0.000052897
     16        6          -0.000018494    0.000112348    0.000071728
     17        6          -0.000071724   -0.000121186    0.000033269
     18        6          -0.000084656    0.000007592    0.000040700
     19        6          -0.000053942    0.000214944   -0.000041525
     20        6          -0.000009413    0.000034901   -0.000039530
     21        6           0.000098375    0.000060048    0.000024424
     22        6          -0.000020244   -0.000119044    0.000043684
     23        6           0.000031079   -0.000060328   -0.000014530
     24        6          -0.000010170    0.000030958    0.000010844
     25        6          -0.000033029   -0.000024515   -0.000024462
     26        6          -0.000060164    0.000027735   -0.000002641
     27        6          -0.000013158    0.000015800   -0.000073645
     28        6           0.000002787   -0.000019379    0.000085528
     29        6          -0.000073809    0.000016003   -0.000023959
     30        6          -0.000014077    0.000021521   -0.000008868
     31        6           0.000057113   -0.000115620    0.000079327
     32        6          -0.000030068   -0.000000021    0.000032019
     33        6           0.000043330    0.000032710   -0.000048988
     34        6           0.000044296   -0.000016300    0.000006357
     35        6          -0.000012196    0.000004038   -0.000005488
     36        6           0.000004301   -0.000013782    0.000008198
     37        6           0.000064422    0.000011644    0.000004540
     38        6           0.000002374   -0.000032971    0.000031707
     39        6           0.000029139   -0.000067504   -0.000003875
     40        6          -0.000049759    0.000033293    0.000095386
     41        6          -0.000031823    0.000050252   -0.000096562
     42        6           0.000058202    0.000022193   -0.000035884
     43        1          -0.000015767   -0.000037280   -0.000007633
     44        1           0.000005388   -0.000027783   -0.000024940
     45        1          -0.000000939   -0.000020045   -0.000006717
     46        1           0.000006866    0.000020728    0.000002077
     47        1          -0.000013105    0.000010799   -0.000007373
     48        1          -0.000031212   -0.000069153    0.000008656
     49        1           0.000026087   -0.000016952   -0.000003371
     50        1           0.000022781    0.000027913    0.000011164
     51        1          -0.000011270   -0.000013400   -0.000018039
     52        1          -0.000021020    0.000005392    0.000013579
     53        1           0.000038817   -0.000010941    0.000005215
     54        1           0.000039850   -0.000000584    0.000029087
     55        1          -0.000005025    0.000019105   -0.000023221
     56        1           0.000004790   -0.000002771   -0.000002649
     57        1          -0.000002202    0.000005126   -0.000004074
     58        1          -0.000005050   -0.000001569    0.000005816
     59        1           0.000049264    0.000010453   -0.000068748
     60        1           0.000009330   -0.000000696   -0.000015119
     61        1           0.000002738    0.000011064   -0.000004135
     62        1           0.000004048    0.000002810    0.000003814
     63        1          -0.000030269    0.000014847   -0.000025233
     64        1          -0.000014128    0.000016625   -0.000005481
     65        1           0.000010883    0.000007968    0.000021776
     66        1          -0.000002638    0.000002393   -0.000004471
     67        1           0.000016529   -0.000005592    0.000005171
     68        1           0.000001332   -0.000011462    0.000006985
     69        1           0.000042459    0.000031299   -0.000067875
     70        1          -0.000004671   -0.000002175    0.000005976
     71        1           0.000005451   -0.000003014    0.000004354
     72        1          -0.000004834   -0.000042418    0.000010935
     73        1           0.000000634    0.000000148   -0.000018615
     74        1           0.000001012   -0.000029684    0.000102319
     75        1           0.000028689    0.000032591    0.000018930
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000214944 RMS     0.000041320

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000384900 RMS     0.000067851
 Search for a local minimum.
 Step number  50 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   39   40   41   42   43
                                                     44   45   46   48   49
                                                     50
 DE=  2.21D-05 DEPred=-2.57D-05 R=-8.60D-01
 Trust test=-8.60D-01 RLast= 2.35D-01 DXMaxT set to 1.51D-01
     Eigenvalues ---    0.00000   0.00097   0.00178   0.00244   0.00277
     Eigenvalues ---    0.00357   0.00378   0.00419   0.00469   0.00491
     Eigenvalues ---    0.00546   0.00647   0.00865   0.00933   0.01141
     Eigenvalues ---    0.01327   0.01464   0.01552   0.01578   0.01626
     Eigenvalues ---    0.01722   0.01820   0.01890   0.01909   0.02010
     Eigenvalues ---    0.02046   0.02146   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02158   0.02164   0.02167
     Eigenvalues ---    0.02185   0.02209   0.02213   0.02248   0.02270
     Eigenvalues ---    0.02293   0.02364   0.02418   0.02832   0.03159
     Eigenvalues ---    0.03634   0.03703   0.03809   0.03820   0.04020
     Eigenvalues ---    0.04353   0.04503   0.04787   0.04878   0.04909
     Eigenvalues ---    0.04969   0.05153   0.05271   0.05518   0.05614
     Eigenvalues ---    0.05654   0.05672   0.05696   0.05724   0.05773
     Eigenvalues ---    0.06253   0.06556   0.07431   0.08143   0.08196
     Eigenvalues ---    0.08375   0.08518   0.08619   0.09275   0.09498
     Eigenvalues ---    0.09726   0.10110   0.10598   0.10804   0.11001
     Eigenvalues ---    0.12068   0.12140   0.12290   0.12367   0.12787
     Eigenvalues ---    0.12985   0.13852   0.15304   0.15689   0.15735
     Eigenvalues ---    0.15952   0.15982   0.15994   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16006
     Eigenvalues ---    0.16008   0.16022   0.16043   0.16068   0.16166
     Eigenvalues ---    0.16292   0.16535   0.17703   0.18399   0.18618
     Eigenvalues ---    0.20089   0.20774   0.21325   0.21893   0.21931
     Eigenvalues ---    0.22010   0.22062   0.22125   0.22278   0.22463
     Eigenvalues ---    0.22812   0.22892   0.23360   0.23521   0.23529
     Eigenvalues ---    0.23722   0.23860   0.24361   0.24623   0.24763
     Eigenvalues ---    0.24878   0.25224   0.25382   0.25998   0.26186
     Eigenvalues ---    0.26309   0.27171   0.28289   0.28948   0.29334
     Eigenvalues ---    0.29586   0.29858   0.30104   0.30323   0.30574
     Eigenvalues ---    0.31740   0.31930   0.32892   0.33099   0.33539
     Eigenvalues ---    0.33853   0.33901   0.33937   0.33996   0.34058
     Eigenvalues ---    0.34118   0.34163   0.34200   0.34243   0.34249
     Eigenvalues ---    0.34267   0.34268   0.34275   0.34286   0.34341
     Eigenvalues ---    0.34507   0.34522   0.34636   0.34871   0.35039
     Eigenvalues ---    0.35183   0.35199   0.35210   0.35263   0.35271
     Eigenvalues ---    0.35278   0.35296   0.35372   0.35605   0.35674
     Eigenvalues ---    0.35966   0.36492   0.37905   0.38375   0.39216
     Eigenvalues ---    0.41506   0.41971   0.42322   0.42841   0.42958
     Eigenvalues ---    0.44132   0.44975   0.45524   0.45825   0.46068
     Eigenvalues ---    0.46458   0.46506   0.46523   0.46606   0.46942
     Eigenvalues ---    0.47713   0.48082   0.49195   0.50958   0.51439
     Eigenvalues ---    0.51770   0.52720   0.52918   0.53413   0.54618
     Eigenvalues ---    0.57085   0.61412   0.67013   0.70821   0.78867
     Eigenvalues ---    0.88144   0.95057   0.98572   1.482361000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is  -4.11D-08 should be greater than     0.000000 Eigenvector:
                         D199      D201      D200      D196      D198
   1                    0.39478   0.39212   0.39098   0.38099   0.37833
                         D197       D69       D68       D66       D65
   1                    0.37719  -0.06681  -0.06650  -0.06610  -0.06579
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.64879656D-04 EMin=-1.00000000D-04
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  3.77D-01 in eigenvector direction.  Step.Grad= -3.77D-05.
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.151) exceeded in Quadratic search.
    -- Step size scaled by   0.400
 Iteration  1 RMS(Cart)=  0.01568992 RMS(Int)=  0.00027076
 Iteration  2 RMS(Cart)=  0.00029619 RMS(Int)=  0.00000016
 Iteration  3 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000012
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64459   0.00003   0.00000   0.00010   0.00010   2.64469
    R2        2.67062  -0.00001   0.00000   0.00018   0.00018   2.67080
    R3        3.03205  -0.00005   0.00000  -0.00013  -0.00013   3.03192
    R4        3.30868  -0.00004   0.00000  -0.00010  -0.00010   3.30858
    R5        2.59503   0.00000   0.00000  -0.00001  -0.00001   2.59502
    R6        2.59329   0.00000   0.00000   0.00010   0.00010   2.59339
    R7        2.59781  -0.00001   0.00000  -0.00008  -0.00008   2.59772
    R8        2.72455   0.00012   0.00000  -0.00008  -0.00008   2.72446
    R9        2.60298   0.00006   0.00000  -0.00017  -0.00017   2.60281
   R10        2.58881   0.00014   0.00000   0.00018   0.00018   2.58899
   R11        1.84151   0.00005   0.00000  -0.00002  -0.00002   1.84148
   R12        2.33160  -0.00001   0.00000  -0.00001  -0.00001   2.33159
   R13        2.66912  -0.00003   0.00000   0.00008   0.00008   2.66920
   R14        1.88465  -0.00001   0.00000  -0.00010  -0.00010   1.88456
   R15        2.56197  -0.00007   0.00000   0.00012   0.00012   2.56208
   R16        2.53098  -0.00002   0.00000  -0.00004  -0.00004   2.53094
   R17        2.88856  -0.00012   0.00000   0.00000   0.00000   2.88856
   R18        2.90345  -0.00004   0.00000   0.00014   0.00014   2.90359
   R19        2.90218   0.00015   0.00000  -0.00013  -0.00013   2.90205
   R20        2.81810   0.00011   0.00000  -0.00013  -0.00013   2.81797
   R21        2.12692   0.00000   0.00000   0.00002   0.00002   2.12693
   R22        2.12096   0.00003   0.00000  -0.00005  -0.00005   2.12091
   R23        2.86323  -0.00009   0.00000   0.00012   0.00012   2.86335
   R24        2.12371   0.00000   0.00000  -0.00004  -0.00004   2.12367
   R25        2.12016   0.00002   0.00000  -0.00008  -0.00008   2.12008
   R26        2.86045   0.00004   0.00000  -0.00011  -0.00011   2.86034
   R27        2.11956   0.00000   0.00000  -0.00005  -0.00005   2.11951
   R28        2.12008   0.00007   0.00000  -0.00005  -0.00005   2.12003
   R29        2.56423   0.00001   0.00000  -0.00008  -0.00008   2.56415
   R30        2.83221   0.00001   0.00000  -0.00020  -0.00020   2.83202
   R31        2.77959  -0.00009   0.00000  -0.00003  -0.00003   2.77957
   R32        2.81601  -0.00009   0.00000  -0.00005  -0.00005   2.81596
   R33        2.12159   0.00001   0.00000  -0.00014  -0.00014   2.12145
   R34        2.12464  -0.00003   0.00000   0.00014   0.00014   2.12478
   R35        2.88625  -0.00007   0.00000   0.00041   0.00041   2.88666
   R36        2.83994   0.00010   0.00000  -0.00019  -0.00019   2.83975
   R37        2.14350  -0.00001   0.00000   0.00003   0.00003   2.14353
   R38        2.84847   0.00005   0.00000  -0.00001  -0.00001   2.84846
   R39        2.12229   0.00002   0.00000  -0.00003  -0.00003   2.12226
   R40        2.11955   0.00000   0.00000  -0.00001  -0.00001   2.11955
   R41        2.84805   0.00006   0.00000   0.00000   0.00000   2.84805
   R42        2.12086   0.00004   0.00000  -0.00014  -0.00014   2.12073
   R43        2.12000   0.00002   0.00000  -0.00002  -0.00002   2.11998
   R44        2.63921   0.00005   0.00000   0.00001   0.00001   2.63922
   R45        2.64429   0.00009   0.00000  -0.00002  -0.00002   2.64426
   R46        2.64270  -0.00005   0.00000   0.00001   0.00001   2.64271
   R47        2.64761  -0.00003   0.00000   0.00003   0.00003   2.64763
   R48        2.11066   0.00001   0.00000  -0.00001  -0.00001   2.11065
   R49        2.11039   0.00001   0.00000  -0.00001  -0.00001   2.11038
   R50        2.11068   0.00001   0.00000  -0.00001  -0.00001   2.11067
   R51        2.11054   0.00000   0.00000   0.00002   0.00002   2.11056
   R52        2.11038   0.00001   0.00000  -0.00003  -0.00003   2.11036
   R53        2.11097   0.00000   0.00000   0.00001   0.00001   2.11098
   R54        2.66196   0.00013   0.00000  -0.00015  -0.00015   2.66181
   R55        2.08674   0.00003   0.00000  -0.00005  -0.00005   2.08669
   R56        2.63399  -0.00001   0.00000   0.00004   0.00004   2.63404
   R57        2.08094   0.00001   0.00000   0.00001   0.00001   2.08095
   R58        2.63566  -0.00004   0.00000  -0.00003  -0.00003   2.63563
   R59        2.08106   0.00000   0.00000  -0.00008  -0.00008   2.08098
   R60        2.63244   0.00004   0.00000  -0.00001  -0.00001   2.63243
   R61        2.07967   0.00000   0.00000  -0.00001  -0.00001   2.07966
   R62        2.66528  -0.00002   0.00000   0.00004   0.00004   2.66532
   R63        2.62973   0.00000   0.00000  -0.00006  -0.00006   2.62966
   R64        2.08031   0.00001   0.00000  -0.00002  -0.00002   2.08030
   R65        2.07921   0.00001   0.00000  -0.00002  -0.00002   2.07919
   R66        2.63424   0.00004   0.00000  -0.00002  -0.00002   2.63422
   R67        2.08149   0.00004   0.00000   0.00006   0.00006   2.08155
   R68        2.63693   0.00008   0.00000  -0.00001  -0.00001   2.63692
   R69        2.07884   0.00001   0.00000  -0.00002  -0.00002   2.07883
   R70        2.07822   0.00001   0.00000  -0.00001  -0.00001   2.07821
   R71        2.65235   0.00003   0.00000  -0.00011  -0.00011   2.65224
   R72        2.64554   0.00000   0.00000   0.00004   0.00004   2.64558
   R73        2.08443   0.00001   0.00000  -0.00002  -0.00002   2.08441
   R74        2.63278  -0.00010   0.00000  -0.00005  -0.00005   2.63273
   R75        2.08277  -0.00001   0.00000   0.00000   0.00000   2.08277
   R76        2.67021   0.00003   0.00000   0.00009   0.00009   2.67031
   R77        2.87687  -0.00002   0.00000   0.00003   0.00003   2.87690
   R78        2.09288   0.00003   0.00000  -0.00002  -0.00002   2.09286
    A1        2.02323  -0.00002   0.00000  -0.00006  -0.00006   2.02317
    A2        1.93097   0.00012   0.00000   0.00001   0.00000   1.93098
    A3        1.87637   0.00011   0.00000   0.00056   0.00056   1.87693
    A4        1.97579   0.00006   0.00000  -0.00045  -0.00045   1.97533
    A5        1.84248   0.00008   0.00000  -0.00001  -0.00001   1.84248
    A6        1.79492  -0.00038   0.00000   0.00003   0.00003   1.79495
    A7        2.07354   0.00004   0.00000   0.00054   0.00054   2.07408
    A8        1.89656   0.00012   0.00000  -0.00005  -0.00005   1.89651
    A9        2.19288  -0.00021   0.00000  -0.00093  -0.00093   2.19195
   A10        2.11071   0.00009   0.00000   0.00074   0.00074   2.11145
   A11        1.97213   0.00010   0.00000   0.00041   0.00041   1.97254
   A12        2.06466   0.00000   0.00000   0.00002   0.00002   2.06468
   A13        1.95235  -0.00001   0.00000   0.00045   0.00045   1.95280
   A14        1.86064   0.00011   0.00000   0.00002   0.00002   1.86066
   A15        1.83529   0.00000   0.00000  -0.00037  -0.00037   1.83492
   A16        1.94911  -0.00016   0.00000  -0.00031  -0.00031   1.94880
   A17        1.92665   0.00004   0.00000   0.00007   0.00007   1.92672
   A18        1.93580   0.00004   0.00000   0.00015   0.00015   1.93595
   A19        1.96828  -0.00002   0.00000   0.00024   0.00024   1.96852
   A20        1.91496   0.00001   0.00000   0.00009   0.00009   1.91505
   A21        1.90072  -0.00003   0.00000   0.00006   0.00006   1.90078
   A22        1.87890   0.00003   0.00000  -0.00028  -0.00028   1.87862
   A23        1.92468   0.00002   0.00000  -0.00013  -0.00013   1.92454
   A24        1.87395  -0.00001   0.00000   0.00001   0.00001   1.87396
   A25        1.99503  -0.00031   0.00000  -0.00009  -0.00009   1.99495
   A26        1.87824   0.00015   0.00000   0.00011   0.00011   1.87836
   A27        1.89161   0.00003   0.00000   0.00022   0.00022   1.89184
   A28        1.90876   0.00007   0.00000  -0.00027  -0.00027   1.90849
   A29        1.91389   0.00010   0.00000  -0.00001  -0.00001   1.91388
   A30        1.87220  -0.00004   0.00000   0.00005   0.00005   1.87225
   A31        1.98497   0.00002   0.00000   0.00009   0.00009   1.98507
   A32        1.88376  -0.00001   0.00000  -0.00012  -0.00012   1.88364
   A33        1.89015   0.00002   0.00000  -0.00020  -0.00020   1.88995
   A34        1.91539  -0.00003   0.00000   0.00021   0.00021   1.91560
   A35        1.89982   0.00001   0.00000  -0.00019  -0.00019   1.89963
   A36        1.88736   0.00000   0.00000   0.00020   0.00020   1.88756
   A37        2.03717   0.00005   0.00000  -0.00025  -0.00025   2.03692
   A38        2.11275  -0.00005   0.00000  -0.00005  -0.00005   2.11271
   A39        2.13012   0.00000   0.00000   0.00021   0.00021   2.13033
   A40        2.20555  -0.00020   0.00000  -0.00008  -0.00008   2.20546
   A41        2.05924   0.00004   0.00000   0.00001   0.00001   2.05924
   A42        2.01825   0.00016   0.00000   0.00007   0.00007   2.01832
   A43        1.94478   0.00020   0.00000  -0.00001  -0.00001   1.94477
   A44        1.91702  -0.00003   0.00000   0.00020   0.00020   1.91722
   A45        1.91903  -0.00007   0.00000  -0.00018  -0.00018   1.91885
   A46        1.91837  -0.00014   0.00000   0.00026   0.00026   1.91863
   A47        1.89123   0.00001   0.00000  -0.00031  -0.00031   1.89092
   A48        1.87183   0.00002   0.00000   0.00003   0.00003   1.87186
   A49        1.96710  -0.00009   0.00000  -0.00075  -0.00075   1.96635
   A50        1.92833  -0.00005   0.00000   0.00054   0.00054   1.92887
   A51        1.87447   0.00009   0.00000   0.00012   0.00012   1.87458
   A52        1.94344   0.00014   0.00000   0.00010   0.00010   1.94354
   A53        1.86691  -0.00002   0.00000   0.00004   0.00004   1.86695
   A54        1.87905  -0.00008   0.00000  -0.00003  -0.00003   1.87903
   A55        1.93756   0.00002   0.00000  -0.00008  -0.00008   1.93748
   A56        1.90674   0.00002   0.00000   0.00001   0.00001   1.90676
   A57        1.92116  -0.00004   0.00000   0.00022   0.00022   1.92139
   A58        1.91714  -0.00002   0.00000  -0.00001  -0.00001   1.91712
   A59        1.91159   0.00002   0.00000  -0.00017  -0.00017   1.91142
   A60        1.86837   0.00001   0.00000   0.00003   0.00003   1.86841
   A61        1.94625   0.00001   0.00000   0.00011   0.00011   1.94636
   A62        2.11317  -0.00005   0.00000   0.00010   0.00010   2.11327
   A63        2.22285   0.00004   0.00000  -0.00020  -0.00020   2.22265
   A64        1.95035   0.00004   0.00000  -0.00024  -0.00024   1.95012
   A65        1.89437  -0.00004   0.00000   0.00040   0.00040   1.89477
   A66        1.91838   0.00002   0.00000  -0.00032  -0.00032   1.91806
   A67        1.90960   0.00001   0.00000  -0.00003  -0.00003   1.90957
   A68        1.91550  -0.00003   0.00000   0.00021   0.00021   1.91572
   A69        1.87391   0.00001   0.00000  -0.00001  -0.00001   1.87390
   A70        2.10342   0.00016   0.00000   0.00004   0.00004   2.10346
   A71        2.09390  -0.00017   0.00000   0.00007   0.00007   2.09397
   A72        2.08583   0.00001   0.00000  -0.00011  -0.00011   2.08573
   A73        2.10836  -0.00023   0.00000   0.00016   0.00016   2.10852
   A74        2.09417   0.00020   0.00000  -0.00016  -0.00016   2.09400
   A75        2.08048   0.00003   0.00000  -0.00001  -0.00001   2.08048
   A76        1.93488   0.00000   0.00000   0.00001   0.00001   1.93488
   A77        1.92220   0.00000   0.00000   0.00002   0.00002   1.92222
   A78        1.93208   0.00000   0.00000   0.00005   0.00005   1.93213
   A79        1.89218   0.00000   0.00000  -0.00001  -0.00001   1.89217
   A80        1.88997   0.00000   0.00000  -0.00003  -0.00003   1.88993
   A81        1.89135   0.00000   0.00000  -0.00004  -0.00004   1.89131
   A82        1.93155  -0.00001   0.00000   0.00011   0.00011   1.93166
   A83        1.92088   0.00000   0.00000   0.00011   0.00011   1.92098
   A84        1.93502   0.00000   0.00000  -0.00003  -0.00003   1.93499
   A85        1.89447   0.00000   0.00000   0.00003   0.00003   1.89450
   A86        1.88777   0.00001   0.00000  -0.00019  -0.00019   1.88757
   A87        1.89306   0.00000   0.00000  -0.00003  -0.00003   1.89303
   A88        2.10520  -0.00009   0.00000   0.00004   0.00004   2.10524
   A89        2.07703   0.00001   0.00000   0.00019   0.00019   2.07722
   A90        2.10055   0.00007   0.00000  -0.00025  -0.00025   2.10030
   A91        2.09557   0.00003   0.00000   0.00010   0.00010   2.09567
   A92        2.09482  -0.00003   0.00000   0.00010   0.00010   2.09492
   A93        2.09280   0.00001   0.00000  -0.00020  -0.00020   2.09260
   A94        2.10090   0.00006   0.00000  -0.00007  -0.00007   2.10084
   A95        2.09347  -0.00002   0.00000  -0.00001  -0.00001   2.09346
   A96        2.08881  -0.00004   0.00000   0.00008   0.00008   2.08889
   A97        2.10073  -0.00006   0.00000   0.00005   0.00005   2.10078
   A98        2.08785   0.00002   0.00000  -0.00002  -0.00002   2.08783
   A99        2.09461   0.00003   0.00000  -0.00003  -0.00003   2.09458
   A100       2.09628   0.00007   0.00000  -0.00022  -0.00022   2.09606
   A101       2.10633  -0.00012   0.00000   0.00015   0.00015   2.10648
   A102       2.08055   0.00005   0.00000   0.00007   0.00007   2.08063
   A103       2.10984  -0.00002   0.00000  -0.00004  -0.00004   2.10980
   A104       2.08909   0.00003   0.00000  -0.00011  -0.00011   2.08898
   A105       2.08421  -0.00001   0.00000   0.00015   0.00015   2.08436
   A106       2.08759   0.00002   0.00000  -0.00005  -0.00005   2.08753
   A107       2.10491   0.00000   0.00000  -0.00008  -0.00008   2.10484
   A108       2.09068  -0.00002   0.00000   0.00013   0.00013   2.09081
   A109       2.09678  -0.00005   0.00000   0.00008   0.00008   2.09686
   A110       2.09367  -0.00005   0.00000   0.00005   0.00005   2.09372
   A111       2.09274   0.00010   0.00000  -0.00013  -0.00013   2.09261
   A112       2.09669   0.00002   0.00000  -0.00005  -0.00005   2.09664
   A113       2.09229  -0.00001   0.00000   0.00003   0.00003   2.09232
   A114       2.09421  -0.00001   0.00000   0.00002   0.00002   2.09423
   A115       2.09079  -0.00001   0.00000  -0.00001  -0.00001   2.09078
   A116       2.09590   0.00000   0.00000   0.00000   0.00000   2.09590
   A117       2.09650   0.00001   0.00000   0.00000   0.00000   2.09650
   A118       2.04696  -0.00012   0.00000  -0.00025  -0.00025   2.04671
   A119       2.09871   0.00010   0.00000   0.00030   0.00030   2.09902
   A120       2.13718   0.00001   0.00000  -0.00005  -0.00005   2.13713
   A121       2.07926  -0.00002   0.00000   0.00002   0.00002   2.07929
   A122       2.09785   0.00001   0.00000  -0.00011  -0.00011   2.09774
   A123       2.10606   0.00001   0.00000   0.00008   0.00008   2.10614
   A124       2.06663   0.00000   0.00000   0.00006   0.00006   2.06669
   A125       2.11057   0.00006   0.00000  -0.00021  -0.00021   2.11037
   A126       2.10596  -0.00006   0.00000   0.00015   0.00015   2.10610
   A127       2.07649   0.00002   0.00000  -0.00007  -0.00007   2.07642
   A128       2.09794  -0.00026   0.00000   0.00031   0.00031   2.09825
   A129       2.10871   0.00024   0.00000  -0.00022  -0.00023   2.10849
   A130       2.14214  -0.00002   0.00000   0.00002   0.00002   2.14216
   A131       2.03275  -0.00003   0.00000   0.00008   0.00008   2.03283
   A132       2.10829   0.00005   0.00000  -0.00010  -0.00010   2.10820
   A133       1.82392  -0.00005   0.00000  -0.00018  -0.00018   1.82374
   A134       1.81971   0.00002   0.00000   0.00014   0.00014   1.81985
   A135       1.99044   0.00002   0.00000  -0.00025  -0.00025   1.99018
   A136       1.82252   0.00004   0.00000  -0.00010  -0.00010   1.82242
   A137       2.00271   0.00015   0.00000  -0.00015  -0.00015   2.00255
   A138       1.98448  -0.00019   0.00000   0.00054   0.00054   1.98502
    D1        2.60880   0.00014   0.00000   0.00456   0.00456   2.61335
    D2       -0.67322   0.00001   0.00000   0.00661   0.00661  -0.66661
    D3        0.30421   0.00002   0.00000   0.00504   0.00504   0.30925
    D4       -2.97781  -0.00012   0.00000   0.00709   0.00709  -2.97072
    D5       -1.67503   0.00012   0.00000   0.00523   0.00523  -1.66981
    D6        1.32613  -0.00002   0.00000   0.00728   0.00728   1.33341
    D7        1.17191  -0.00003   0.00000  -0.00316  -0.00316   1.16875
    D8       -1.94246  -0.00009   0.00000  -0.00347  -0.00347  -1.94592
    D9       -2.94159   0.00005   0.00000  -0.00292  -0.00292  -2.94452
   D10        0.22723  -0.00002   0.00000  -0.00323  -0.00323   0.22400
   D11       -0.86671  -0.00003   0.00000  -0.00342  -0.00342  -0.87013
   D12        2.30211  -0.00009   0.00000  -0.00372  -0.00372   2.29839
   D13       -0.72724   0.00003   0.00000   0.00230   0.00230  -0.72494
   D14        1.40801  -0.00010   0.00000   0.00221   0.00221   1.41021
   D15       -2.81884  -0.00001   0.00000   0.00221   0.00221  -2.81664
   D16       -2.89147  -0.00003   0.00000  -0.00099  -0.00099  -2.89247
   D17        0.29288  -0.00008   0.00000  -0.00121  -0.00121   0.29167
   D18       -0.73607   0.00001   0.00000  -0.00438  -0.00438  -0.74046
   D19        2.48897   0.00004   0.00000  -0.00326  -0.00326   2.48571
   D20       -0.88805  -0.00012   0.00000  -0.00720  -0.00720  -0.89525
   D21        2.26117  -0.00018   0.00000  -0.00798  -0.00798   2.25320
   D22        2.38434   0.00000   0.00000  -0.00915  -0.00915   2.37519
   D23       -0.74963  -0.00006   0.00000  -0.00992  -0.00992  -0.75955
   D24       -3.11165  -0.00006   0.00000   0.00005   0.00005  -3.11159
   D25        0.00207   0.00000   0.00000   0.00037   0.00037   0.00244
   D26       -0.00273  -0.00003   0.00000  -0.00004  -0.00004  -0.00277
   D27        3.13930   0.00000   0.00000   0.00075   0.00075   3.14005
   D28        0.74887   0.00001   0.00000  -0.00174  -0.00174   0.74713
   D29       -1.34537  -0.00002   0.00000  -0.00161  -0.00161  -1.34698
   D30        2.89133   0.00000   0.00000  -0.00170  -0.00170   2.88963
   D31       -1.33499  -0.00001   0.00000  -0.00186  -0.00186  -1.33685
   D32        2.85396  -0.00004   0.00000  -0.00173  -0.00173   2.85223
   D33        0.80747  -0.00002   0.00000  -0.00182  -0.00182   0.80565
   D34        2.78601   0.00003   0.00000  -0.00188  -0.00188   2.78413
   D35        0.69177   0.00000   0.00000  -0.00174  -0.00174   0.69003
   D36       -1.35471   0.00002   0.00000  -0.00184  -0.00184  -1.35655
   D37        2.92544   0.00006   0.00000  -0.00679  -0.00679   2.91865
   D38        0.80178   0.00006   0.00000  -0.00647  -0.00647   0.79531
   D39       -1.21764   0.00001   0.00000  -0.00670  -0.00670  -1.22434
   D40       -1.22046   0.00003   0.00000  -0.00641  -0.00641  -1.22687
   D41        2.93907   0.00002   0.00000  -0.00608  -0.00608   2.93298
   D42        0.91965  -0.00003   0.00000  -0.00632  -0.00632   0.91334
   D43        0.93656  -0.00001   0.00000  -0.00644  -0.00644   0.93012
   D44       -1.18710  -0.00002   0.00000  -0.00611  -0.00611  -1.19321
   D45        3.07667  -0.00007   0.00000  -0.00635  -0.00635   3.07033
   D46        0.78882  -0.00001   0.00000   0.00316   0.00316   0.79199
   D47        2.91835  -0.00005   0.00000   0.00341   0.00341   2.92176
   D48       -1.32545  -0.00004   0.00000   0.00348   0.00348  -1.32197
   D49       -1.31975  -0.00002   0.00000   0.00281   0.00281  -1.31694
   D50        0.80978  -0.00006   0.00000   0.00305   0.00305   0.81283
   D51        2.84916  -0.00005   0.00000   0.00312   0.00312   2.85228
   D52        2.79359   0.00013   0.00000   0.00305   0.00305   2.79664
   D53       -1.36006   0.00009   0.00000   0.00330   0.00330  -1.35677
   D54        0.67931   0.00010   0.00000   0.00337   0.00337   0.68268
   D55        2.84850  -0.00003   0.00000   0.00112   0.00112   2.84962
   D56       -0.37745  -0.00007   0.00000  -0.00002  -0.00002  -0.37747
   D57       -1.31982  -0.00001   0.00000   0.00120   0.00120  -1.31862
   D58        1.73743  -0.00005   0.00000   0.00005   0.00005   1.73748
   D59        0.71948   0.00001   0.00000   0.00097   0.00097   0.72045
   D60       -2.50646  -0.00003   0.00000  -0.00018  -0.00018  -2.50663
   D61       -2.97650  -0.00014   0.00000  -0.00935  -0.00935  -2.98585
   D62        1.17662  -0.00008   0.00000  -0.00981  -0.00981   1.16681
   D63       -0.87928  -0.00005   0.00000  -0.00986  -0.00986  -0.88914
   D64       -0.86969  -0.00009   0.00000  -0.00946  -0.00946  -0.87916
   D65       -2.99976  -0.00003   0.00000  -0.00993  -0.00993  -3.00969
   D66        1.22752   0.00000   0.00000  -0.00997  -0.00997   1.21755
   D67        1.17874  -0.00004   0.00000  -0.00957  -0.00957   1.16917
   D68       -0.95133   0.00002   0.00000  -0.01003  -0.01003  -0.96136
   D69       -3.00724   0.00005   0.00000  -0.01008  -0.01008  -3.01731
   D70        3.13982  -0.00002   0.00000   0.00340   0.00340  -3.13996
   D71       -1.02652  -0.00002   0.00000   0.00334   0.00334  -1.02318
   D72        1.02031  -0.00003   0.00000   0.00352   0.00352   1.02383
   D73        1.02790   0.00000   0.00000   0.00334   0.00334   1.03123
   D74       -3.13844   0.00000   0.00000   0.00328   0.00328  -3.13517
   D75       -1.09161  -0.00001   0.00000   0.00346   0.00346  -1.08816
   D76       -1.03450   0.00002   0.00000   0.00308   0.00308  -1.03142
   D77        1.08235   0.00002   0.00000   0.00302   0.00302   1.08536
   D78        3.12918   0.00001   0.00000   0.00320   0.00320   3.13237
   D79       -0.13346   0.00000   0.00000   0.00043   0.00043  -0.13303
   D80        2.98885  -0.00001   0.00000  -0.00002  -0.00002   2.98883
   D81        3.09608   0.00004   0.00000   0.00164   0.00164   3.09772
   D82       -0.06479   0.00002   0.00000   0.00119   0.00119  -0.06361
   D83        0.99071  -0.00011   0.00000   0.00193   0.00193   0.99263
   D84       -1.19592  -0.00019   0.00000   0.00195   0.00195  -1.19397
   D85        3.04244  -0.00012   0.00000   0.00161   0.00161   3.04406
   D86       -2.13200  -0.00009   0.00000   0.00237   0.00237  -2.12963
   D87        1.96457  -0.00017   0.00000   0.00239   0.00239   1.96695
   D88       -0.08026  -0.00011   0.00000   0.00205   0.00205  -0.07821
   D89        0.13214   0.00004   0.00000  -0.00060  -0.00060   0.13154
   D90       -2.95939  -0.00002   0.00000  -0.00086  -0.00086  -2.96025
   D91       -3.02668   0.00002   0.00000  -0.00100  -0.00100  -3.02767
   D92        0.16498  -0.00003   0.00000  -0.00126  -0.00126   0.16371
   D93       -1.95758   0.00000   0.00000   0.00075   0.00075  -1.95684
   D94        1.20456   0.00002   0.00000   0.00085   0.00085   1.20541
   D95        0.17170   0.00000   0.00000   0.00117   0.00117   0.17287
   D96       -2.94934   0.00002   0.00000   0.00128   0.00128  -2.94807
   D97        2.21208  -0.00005   0.00000   0.00117   0.00117   2.21325
   D98       -0.90897  -0.00003   0.00000   0.00128   0.00128  -0.90769
   D99        1.30741   0.00002   0.00000   0.00215   0.00215   1.30956
   D100      -2.86841   0.00003   0.00000   0.00222   0.00222  -2.86618
   D101      -0.82372   0.00003   0.00000   0.00226   0.00226  -0.82146
   D102      -2.79738  -0.00001   0.00000   0.00236   0.00236  -2.79502
   D103      -0.69002   0.00001   0.00000   0.00244   0.00244  -0.68758
   D104       1.35467   0.00000   0.00000   0.00247   0.00247   1.35714
   D105      -0.74878  -0.00003   0.00000   0.00240   0.00240  -0.74637
   D106       1.35859  -0.00002   0.00000   0.00248   0.00248   1.36107
   D107      -2.87991  -0.00002   0.00000   0.00252   0.00252  -2.87739
   D108       1.33781  -0.00018   0.00000   0.00312   0.00312   1.34094
   D109      -1.79522  -0.00016   0.00000   0.00306   0.00306  -1.79215
   D110      -0.86215  -0.00013   0.00000   0.00363   0.00363  -0.85852
   D111       2.28801  -0.00011   0.00000   0.00357   0.00357   2.29158
   D112      -2.90338  -0.00015   0.00000   0.00355   0.00355  -2.89983
   D113       0.24678  -0.00013   0.00000   0.00348   0.00348   0.25026
   D114      -1.04846   0.00002   0.00000   0.00025   0.00025  -1.04821
   D115       3.14063   0.00002   0.00000   0.00024   0.00024   3.14087
   D116       1.04935   0.00002   0.00000   0.00024   0.00024   1.04960
   D117       3.12400   0.00000   0.00000   0.00029   0.00029   3.12429
   D118       1.02990   0.00000   0.00000   0.00028   0.00028   1.03018
   D119      -1.06137   0.00000   0.00000   0.00029   0.00029  -1.06109
   D120       1.07666  -0.00001   0.00000   0.00036   0.00036   1.07702
   D121      -1.01744  -0.00001   0.00000   0.00035   0.00035  -1.01709
   D122      -3.10872  -0.00001   0.00000   0.00035   0.00035  -3.10836
   D123      -1.00630  -0.00002   0.00000   0.00405   0.00405  -1.00225
   D124      -3.10026  -0.00001   0.00000   0.00387   0.00387  -3.09639
   D125       1.08849  -0.00001   0.00000   0.00386   0.00386   1.09235
   D126      -3.10477   0.00000   0.00000   0.00373   0.00373  -3.10105
   D127       1.08446   0.00000   0.00000   0.00355   0.00355   1.08800
   D128      -1.00998   0.00000   0.00000   0.00354   0.00354  -1.00644
   D129       1.12648   0.00000   0.00000   0.00363   0.00363   1.13011
   D130      -0.96748   0.00001   0.00000   0.00345   0.00345  -0.96402
   D131      -3.06191   0.00001   0.00000   0.00344   0.00344  -3.05847
   D132      -3.07615   0.00003   0.00000  -0.00038  -0.00038  -3.07654
   D133       0.03491  -0.00003   0.00000  -0.00100  -0.00100   0.03391
   D134       0.05692   0.00001   0.00000  -0.00032  -0.00032   0.05659
   D135      -3.11520  -0.00005   0.00000  -0.00094  -0.00094  -3.11614
   D136       3.12024   0.00003   0.00000   0.00036   0.00036   3.12060
   D137      -0.01895  -0.00001   0.00000   0.00033   0.00033  -0.01861
   D138      -0.01288   0.00005   0.00000   0.00030   0.00030  -0.01258
   D139       3.13112   0.00001   0.00000   0.00027   0.00027   3.13140
   D140      -3.11893   0.00003   0.00000   0.00031   0.00031  -3.11863
   D141       0.02483   0.00002   0.00000   0.00037   0.00037   0.02521
   D142       0.00227   0.00001   0.00000   0.00020   0.00020   0.00247
   D143      -3.13715   0.00000   0.00000   0.00027   0.00027  -3.13688
   D144       3.12203  -0.00002   0.00000  -0.00025  -0.00025   3.12178
   D145      -0.01985  -0.00002   0.00000  -0.00029  -0.00029  -0.02014
   D146       0.00065   0.00000   0.00000  -0.00015  -0.00015   0.00051
   D147      -3.14123   0.00000   0.00000  -0.00019  -0.00019  -3.14142
   D148       3.08491  -0.00013   0.00000  -0.00062  -0.00062   3.08429
   D149      -0.06419  -0.00007   0.00000   0.00014   0.00014  -0.06405
   D150      -0.02574  -0.00007   0.00000   0.00000   0.00000  -0.02574
   D151       3.10834  -0.00001   0.00000   0.00076   0.00076   3.10910
   D152      -0.02362  -0.00005   0.00000  -0.00010  -0.00010  -0.02372
   D153       3.12835  -0.00002   0.00000  -0.00008  -0.00008   3.12826
   D154       3.11557  -0.00001   0.00000  -0.00007  -0.00007   3.11549
   D155      -0.01565   0.00002   0.00000  -0.00005  -0.00005  -0.01570
   D156      -0.00315  -0.00001   0.00000  -0.00011  -0.00011  -0.00326
   D157       3.13732  -0.00002   0.00000  -0.00011  -0.00011   3.13721
   D158       3.13628  -0.00001   0.00000  -0.00018  -0.00018   3.13610
   D159      -0.00644  -0.00001   0.00000  -0.00018  -0.00018  -0.00662
   D160      -0.00271  -0.00001   0.00000   0.00000   0.00000  -0.00271
   D161       3.13972   0.00000   0.00000   0.00003   0.00003   3.13975
   D162       3.13917  -0.00001   0.00000   0.00005   0.00005   3.13922
   D163      -0.00158  -0.00001   0.00000   0.00007   0.00007  -0.00151
   D164      -3.12166   0.00013   0.00000   0.00082   0.00082  -3.12083
   D165       0.02357   0.00007   0.00000   0.00097   0.00097   0.02454
   D166       0.02749   0.00007   0.00000   0.00006   0.00006   0.02755
   D167      -3.11046   0.00000   0.00000   0.00020   0.00020  -3.11026
   D168       0.01600  -0.00001   0.00000  -0.00008  -0.00008   0.01592
   D169      -3.12920   0.00005   0.00000  -0.00022  -0.00022  -3.12942
   D170      -3.13594  -0.00003   0.00000  -0.00010  -0.00010  -3.13604
   D171       0.00205   0.00003   0.00000  -0.00024  -0.00024   0.00181
   D172       0.00108   0.00000   0.00000  -0.00004  -0.00004   0.00104
   D173      -3.14092   0.00000   0.00000  -0.00005  -0.00005  -3.14097
   D174      -3.13939   0.00001   0.00000  -0.00003  -0.00003  -3.13942
   D175       0.00179   0.00001   0.00000  -0.00004  -0.00004   0.00175
   D176       0.00184   0.00001   0.00000   0.00009   0.00009   0.00193
   D177      -3.13934   0.00001   0.00000   0.00010   0.00010  -3.13924
   D178      -3.14060   0.00000   0.00000   0.00006   0.00006  -3.14053
   D179       0.00141   0.00000   0.00000   0.00007   0.00007   0.00148
   D180       3.11104   0.00009   0.00000   0.00023   0.00023   3.11127
   D181      -0.03648   0.00005   0.00000   0.00002   0.00002  -0.03646
   D182      -0.00187   0.00002   0.00000  -0.00009  -0.00009  -0.00196
   D183       3.13379  -0.00002   0.00000  -0.00030  -0.00030   3.13349
   D184       0.00222  -0.00003   0.00000  -0.00052  -0.00052   0.00171
   D185       3.13675  -0.00006   0.00000  -0.00138  -0.00138   3.13537
   D186      -3.13341   0.00002   0.00000  -0.00030  -0.00030  -3.13371
   D187       0.00112  -0.00002   0.00000  -0.00117  -0.00117  -0.00005
   D188      -0.00282   0.00000   0.00000   0.00082   0.00082  -0.00200
   D189       3.12959   0.00000   0.00000   0.00286   0.00286   3.13245
   D190      -3.13737   0.00004   0.00000   0.00169   0.00169  -3.13568
   D191      -0.00496   0.00004   0.00000   0.00373   0.00373  -0.00123
   D192       0.00318   0.00003   0.00000  -0.00056  -0.00056   0.00261
   D193      -3.13887   0.00000   0.00000  -0.00139  -0.00139  -3.14026
   D194      -3.12918   0.00003   0.00000  -0.00262  -0.00262  -3.13180
   D195       0.01196   0.00000   0.00000  -0.00345  -0.00344   0.00851
   D196       1.09191  -0.00002   0.00000   0.05747   0.05747   1.14938
   D197      -3.08809   0.00005   0.00000   0.05690   0.05690  -3.03119
   D198      -0.99152   0.00008   0.00000   0.05707   0.05707  -0.93445
   D199      -2.05904  -0.00002   0.00000   0.05955   0.05955  -1.99948
   D200       0.04415   0.00005   0.00000   0.05898   0.05898   0.10313
   D201       2.14072   0.00008   0.00000   0.05915   0.05915   2.19987
         Item               Value     Threshold  Converged?
 Maximum Force            0.000385     0.000450     YES
 RMS     Force            0.000068     0.000300     YES
 Maximum Displacement     0.147264     0.001800     NO 
 RMS     Displacement     0.015715     0.001200     NO 
 Predicted change in Energy=-1.508921D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.611973   -2.750143   -1.356294
      2          9           0       -6.852105    1.433259   -1.200398
      3          9           0       -7.141126    0.388675    0.680471
      4          9           0       -5.818319    2.107185    0.583735
      5          8           0        4.274158    1.383689    0.459426
      6          8           0        2.325480   -1.651635   -1.671372
      7          8           0        4.938202   -0.011179    1.969216
      8          8           0       -2.101912   -3.666171   -2.294104
      9          8           0       -0.530155   -1.947344   -1.783703
     10          7           0       -1.345764   -3.470684    0.052297
     11          7           0       -3.985581   -2.128687   -0.327489
     12          6           0        3.283379    1.783764   -0.508492
     13          6           0        3.010366    0.682629   -1.532926
     14          6           0        2.017971    2.148103    0.283258
     15          6           0        3.874070    3.022062   -1.198473
     16          6           0        2.907660   -0.669948   -0.913511
     17          6           0        3.451246   -0.950622    0.297639
     18          6           0        0.965697    2.879714   -0.525041
     19          6           0        3.361531   -2.254337    1.031257
     20          6           0        5.328229    2.866541   -1.588738
     21          6           0        4.228837    0.103789    0.966269
     22          6           0        3.898986   -3.427729    0.214119
     23          6           0        1.952177   -2.505642    1.488175
     24          6           0       -0.132316    3.388521    0.344446
     25          6           0        5.844871    4.114900   -2.257141
     26          6           0        5.405102   -3.426013    0.159014
     27          6           0        0.979869   -2.938276    0.583754
     28          6           0        1.603492   -2.296399    2.827068
     29          6           0       -1.421209    2.852841    0.257827
     30          6           0        0.114822    4.432800    1.245220
     31          6           0       -0.358593   -3.099539    0.991891
     32          6           0        0.291079   -2.504773    3.247822
     33          6           0       -0.694748   -2.894176    2.346190
     34          6           0       -2.448495    3.354585    1.056682
     35          6           0       -0.911372    4.930554    2.045021
     36          6           0       -2.195712    4.393095    1.951525
     37          6           0       -2.907431   -1.632987   -0.983279
     38          6           0       -2.823052   -0.291594   -1.387472
     39          6           0       -3.888684    0.572548   -1.108852
     40          6           0       -4.996606    0.063032   -0.435160
     41          6           0       -5.003909   -1.300040   -0.062690
     42          6           0       -6.173395    0.969063   -0.100571
     43          1           0        3.845289    0.649867   -2.287007
     44          1           0        2.066642    0.928554   -2.088396
     45          1           0        2.332502    2.788586    1.151455
     46          1           0        1.581104    1.205176    0.705973
     47          1           0        3.257522    3.235991   -2.110656
     48          1           0        3.777873    3.894091   -0.499258
     49          1           0        0.546080    2.196999   -1.311238
     50          1           0        1.430299    3.754734   -1.056764
     51          1           0        4.012987   -2.168905    1.955900
     52          1           0        5.936410    2.646068   -0.670720
     53          1           0        5.449845    1.992856   -2.281489
     54          1           0        3.544074   -4.382868    0.684405
     55          1           0        3.481298   -3.391436   -0.826435
     56          1           0        5.262650    4.340213   -3.183279
     57          1           0        6.917876    3.984651   -2.537960
     58          1           0        5.764786    4.992346   -1.570715
     59          1           0        1.542486   -1.279146   -2.116077
     60          1           0        5.783002   -2.465539   -0.267665
     61          1           0        5.765976   -4.265975   -0.482369
     62          1           0        5.840776   -3.548357    1.180333
     63          1           0        1.269281   -3.124207   -0.465528
     64          1           0        2.365395   -1.964585    3.549582
     65          1           0       -1.628096    2.028824   -0.442779
     66          1           0        1.126506    4.859629    1.318945
     67          1           0        0.026469   -2.350436    4.305187
     68          1           0       -1.727446   -3.042523    2.695614
     69          1           0       -3.462163    2.930421    0.979996
     70          1           0       -0.708029    5.749495    2.750810
     71          1           0       -3.006267    4.787642    2.581416
     72          1           0       -1.964631   -4.174032    0.394120
     73          1           0       -1.924488    0.074112   -1.912346
     74          1           0       -3.850976    1.632755   -1.407645
     75          1           0       -5.869446   -1.736844    0.472656
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980650      0.0540584      0.0414654
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2846.2742745222 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440893415364     A.U. after   13 cycles
             Convg  =    0.8294D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000148564   -0.000021997    0.000017462
      2        9           0.000029195   -0.000038835   -0.000007082
      3        9          -0.000019648   -0.000019707   -0.000009207
      4        9          -0.000100454    0.000062693   -0.000077652
      5        8          -0.000012837    0.000090837    0.000071368
      6        8           0.000083107    0.000012828    0.000078080
      7        8          -0.000033704   -0.000036485    0.000015472
      8        8           0.000045037   -0.000032092    0.000028980
      9        8           0.000045612   -0.000025404    0.000008230
     10        7           0.000048501    0.000139527   -0.000078278
     11        7          -0.000083098    0.000056087   -0.000003189
     12        6           0.000134158    0.000013568   -0.000001949
     13        6          -0.000110610   -0.000080433    0.000063288
     14        6           0.000053993   -0.000089936   -0.000077351
     15        6           0.000016607   -0.000082583   -0.000063949
     16        6           0.000022179    0.000190754    0.000024544
     17        6          -0.000083762   -0.000204678    0.000012482
     18        6          -0.000149249    0.000022818    0.000049156
     19        6          -0.000041662    0.000401348   -0.000045565
     20        6          -0.000044237    0.000056718   -0.000063589
     21        6           0.000147483    0.000063781    0.000023390
     22        6          -0.000061083   -0.000202480    0.000086682
     23        6           0.000036224   -0.000087209   -0.000007244
     24        6          -0.000010260    0.000026267    0.000039426
     25        6          -0.000050655   -0.000031961   -0.000036634
     26        6          -0.000075857    0.000026987   -0.000000745
     27        6          -0.000053642    0.000014618   -0.000115637
     28        6          -0.000005437   -0.000012130    0.000108950
     29        6          -0.000096946    0.000030366   -0.000032030
     30        6          -0.000014640    0.000028134   -0.000008235
     31        6           0.000107283   -0.000201990    0.000129900
     32        6          -0.000052804    0.000003851    0.000036203
     33        6           0.000074142    0.000073881   -0.000081433
     34        6           0.000082716   -0.000030040    0.000013564
     35        6          -0.000005680    0.000010533   -0.000010148
     36        6           0.000002309   -0.000018301    0.000011274
     37        6           0.000156507    0.000031289    0.000008443
     38        6          -0.000013545   -0.000041495    0.000047654
     39        6           0.000031831   -0.000054561   -0.000010232
     40        6          -0.000061966    0.000043247    0.000120197
     41        6          -0.000035200    0.000026150   -0.000118363
     42        6           0.000062058    0.000029539   -0.000016835
     43        1          -0.000012477   -0.000044940   -0.000015674
     44        1           0.000008480   -0.000041773   -0.000036828
     45        1          -0.000007330   -0.000030779    0.000000463
     46        1           0.000009417    0.000044273   -0.000000561
     47        1          -0.000013191   -0.000000221   -0.000017912
     48        1          -0.000035994   -0.000100075    0.000021510
     49        1           0.000045146   -0.000012125   -0.000011102
     50        1           0.000039625    0.000061020    0.000011423
     51        1           0.000000763   -0.000015674   -0.000025044
     52        1          -0.000035033    0.000005857    0.000022216
     53        1           0.000046029   -0.000009886    0.000002991
     54        1           0.000064340   -0.000004150    0.000056383
     55        1          -0.000012331    0.000036247   -0.000037214
     56        1           0.000009885   -0.000002473   -0.000005744
     57        1          -0.000004765    0.000010441   -0.000005116
     58        1          -0.000004857   -0.000003057    0.000011889
     59        1           0.000050210    0.000002114   -0.000087183
     60        1           0.000021447   -0.000004438   -0.000027408
     61        1           0.000010310    0.000015265   -0.000005865
     62        1           0.000011370    0.000000065    0.000007981
     63        1          -0.000057682    0.000038406   -0.000048913
     64        1          -0.000023125    0.000028683   -0.000016984
     65        1           0.000014082    0.000006105    0.000021615
     66        1          -0.000007809    0.000001656   -0.000008308
     67        1           0.000026936   -0.000009270    0.000007476
     68        1           0.000004434   -0.000021122    0.000011311
     69        1           0.000035965    0.000041448   -0.000092372
     70        1          -0.000008269   -0.000005689    0.000008828
     71        1           0.000008076   -0.000006886    0.000006077
     72        1          -0.000003136   -0.000092069    0.000023801
     73        1          -0.000007151   -0.000006841   -0.000028805
     74        1          -0.000015319   -0.000055003    0.000115530
     75        1           0.000028550    0.000031388    0.000012141
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000401348 RMS     0.000063229

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000496855 RMS     0.000092569
 Search for a local minimum.
 Step number  51 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   49   50   51   48
 DE=  1.35D-05 DEPred=-1.51D-05 R=-8.95D-01
 Trust test=-8.95D-01 RLast= 2.71D-01 DXMaxT set to 7.54D-02
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.75938.
 Iteration  1 RMS(Cart)=  0.02952842 RMS(Int)=  0.00039637
 Iteration  2 RMS(Cart)=  0.00049973 RMS(Int)=  0.00000041
 Iteration  3 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000035
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64469   0.00000   0.00111   0.00000   0.00111   2.64580
    R2        2.67080  -0.00004   0.00122   0.00000   0.00122   2.67202
    R3        3.03192  -0.00007  -0.00081   0.00000  -0.00081   3.03111
    R4        3.30858  -0.00006  -0.00073   0.00000  -0.00073   3.30785
    R5        2.59502   0.00003  -0.00006   0.00000  -0.00006   2.59495
    R6        2.59339  -0.00002  -0.00010   0.00000  -0.00010   2.59329
    R7        2.59772   0.00000   0.00014   0.00000   0.00014   2.59786
    R8        2.72446   0.00020   0.00037   0.00000   0.00037   2.72483
    R9        2.60281   0.00010  -0.00022   0.00000  -0.00022   2.60259
   R10        2.58899   0.00011   0.00053   0.00000   0.00053   2.58952
   R11        1.84148   0.00007  -0.00003   0.00000  -0.00003   1.84145
   R12        2.33159   0.00002   0.00016   0.00000   0.00016   2.33174
   R13        2.66920  -0.00006   0.00061   0.00000   0.00061   2.66981
   R14        1.88456  -0.00002  -0.00043   0.00000  -0.00043   1.88413
   R15        2.56208  -0.00011  -0.00010   0.00000  -0.00010   2.56198
   R16        2.53094  -0.00003   0.00042   0.00000   0.00042   2.53135
   R17        2.88856  -0.00013  -0.00022   0.00000  -0.00022   2.88834
   R18        2.90359  -0.00010   0.00014   0.00000   0.00014   2.90372
   R19        2.90205   0.00022   0.00101   0.00000   0.00101   2.90306
   R20        2.81797   0.00013   0.00014   0.00000   0.00014   2.81811
   R21        2.12693   0.00000   0.00017   0.00000   0.00017   2.12710
   R22        2.12091   0.00005   0.00012   0.00000   0.00012   2.12103
   R23        2.86335  -0.00014  -0.00023   0.00000  -0.00023   2.86311
   R24        2.12367   0.00002  -0.00003   0.00000  -0.00003   2.12364
   R25        2.12008   0.00003  -0.00007   0.00000  -0.00007   2.12000
   R26        2.86034   0.00010   0.00031   0.00000   0.00031   2.86066
   R27        2.11951   0.00001   0.00011   0.00000   0.00011   2.11962
   R28        2.12003   0.00010  -0.00002   0.00000  -0.00002   2.12000
   R29        2.56415   0.00002   0.00011   0.00000   0.00011   2.56425
   R30        2.83202   0.00008  -0.00009   0.00000  -0.00009   2.83193
   R31        2.77957  -0.00007   0.00037   0.00000   0.00037   2.77993
   R32        2.81596  -0.00009  -0.00033   0.00000  -0.00033   2.81563
   R33        2.12145   0.00003   0.00011   0.00000   0.00011   2.12156
   R34        2.12478  -0.00006   0.00039   0.00000   0.00039   2.12517
   R35        2.88666  -0.00016   0.00027   0.00000   0.00027   2.88693
   R36        2.83975   0.00008  -0.00059   0.00000  -0.00059   2.83916
   R37        2.14353  -0.00002   0.00035   0.00000   0.00035   2.14388
   R38        2.84846   0.00007   0.00008   0.00000   0.00008   2.84855
   R39        2.12226   0.00003   0.00005   0.00000   0.00005   2.12232
   R40        2.11955   0.00001   0.00011   0.00000   0.00011   2.11966
   R41        2.84805   0.00005   0.00027   0.00000   0.00027   2.84832
   R42        2.12073   0.00007  -0.00005   0.00000  -0.00005   2.12067
   R43        2.11998   0.00002   0.00015   0.00000   0.00015   2.12013
   R44        2.63922   0.00005  -0.00002   0.00000  -0.00002   2.63919
   R45        2.64426   0.00009   0.00000   0.00000   0.00000   2.64426
   R46        2.64271  -0.00006   0.00013   0.00000   0.00013   2.64284
   R47        2.64763  -0.00004  -0.00018   0.00000  -0.00018   2.64745
   R48        2.11065   0.00001   0.00005   0.00000   0.00005   2.11070
   R49        2.11038   0.00001   0.00006   0.00000   0.00006   2.11044
   R50        2.11067   0.00001   0.00005   0.00000   0.00005   2.11073
   R51        2.11056   0.00000   0.00010   0.00000   0.00010   2.11066
   R52        2.11036   0.00002   0.00004   0.00000   0.00004   2.11039
   R53        2.11098   0.00000   0.00005   0.00000   0.00005   2.11103
   R54        2.66181   0.00021   0.00003   0.00000   0.00003   2.66184
   R55        2.08669   0.00006  -0.00011   0.00000  -0.00011   2.08658
   R56        2.63404  -0.00002   0.00003   0.00000   0.00003   2.63407
   R57        2.08095   0.00001   0.00011   0.00000   0.00011   2.08106
   R58        2.63563  -0.00004  -0.00015   0.00000  -0.00015   2.63548
   R59        2.08098   0.00000  -0.00017   0.00000  -0.00017   2.08080
   R60        2.63243   0.00006   0.00011   0.00000   0.00011   2.63255
   R61        2.07966   0.00001  -0.00003   0.00000  -0.00003   2.07964
   R62        2.66532  -0.00005   0.00015   0.00000   0.00015   2.66547
   R63        2.62966   0.00002   0.00008   0.00000   0.00008   2.62974
   R64        2.08030   0.00001   0.00001   0.00000   0.00001   2.08031
   R65        2.07919   0.00002   0.00006   0.00000   0.00006   2.07925
   R66        2.63422   0.00005   0.00000   0.00000   0.00000   2.63421
   R67        2.08155   0.00003   0.00018   0.00000   0.00018   2.08173
   R68        2.63692   0.00010  -0.00004   0.00000  -0.00004   2.63688
   R69        2.07883   0.00001  -0.00001   0.00000  -0.00001   2.07882
   R70        2.07821   0.00001   0.00000   0.00000   0.00000   2.07821
   R71        2.65224   0.00006   0.00023   0.00000   0.00023   2.65247
   R72        2.64558  -0.00001  -0.00043   0.00000  -0.00043   2.64515
   R73        2.08441   0.00002   0.00003   0.00000   0.00003   2.08444
   R74        2.63273  -0.00012   0.00058   0.00000   0.00058   2.63331
   R75        2.08277   0.00001  -0.00004   0.00000  -0.00004   2.08272
   R76        2.67031   0.00001  -0.00061   0.00000  -0.00061   2.66970
   R77        2.87690  -0.00006   0.00016   0.00000   0.00016   2.87706
   R78        2.09286   0.00003   0.00007   0.00000   0.00007   2.09293
    A1        2.02317  -0.00003   0.00029   0.00000   0.00029   2.02347
    A2        1.93098   0.00015  -0.00011   0.00000  -0.00011   1.93087
    A3        1.87693   0.00014   0.00025   0.00000   0.00025   1.87719
    A4        1.97533   0.00009  -0.00133   0.00000  -0.00133   1.97401
    A5        1.84248   0.00008   0.00028   0.00000   0.00028   1.84275
    A6        1.79495  -0.00050   0.00081   0.00000   0.00081   1.79575
    A7        2.07408   0.00004   0.00165   0.00000   0.00165   2.07573
    A8        1.89651   0.00012   0.00034   0.00000   0.00034   1.89686
    A9        2.19195  -0.00031  -0.00303   0.00000  -0.00303   2.18892
   A10        2.11145   0.00014   0.00271   0.00000   0.00271   2.11416
   A11        1.97254   0.00015   0.00090   0.00000   0.00090   1.97344
   A12        2.06468  -0.00002   0.00014   0.00000   0.00014   2.06482
   A13        1.95280   0.00000   0.00075   0.00000   0.00075   1.95356
   A14        1.86066   0.00015  -0.00044   0.00000  -0.00044   1.86021
   A15        1.83492  -0.00001   0.00055   0.00000   0.00055   1.83547
   A16        1.94880  -0.00024  -0.00051   0.00000  -0.00051   1.94829
   A17        1.92672   0.00008  -0.00017   0.00000  -0.00017   1.92654
   A18        1.93595   0.00003  -0.00011   0.00000  -0.00011   1.93583
   A19        1.96852  -0.00003   0.00063   0.00000   0.00064   1.96916
   A20        1.91505   0.00003  -0.00015   0.00000  -0.00015   1.91490
   A21        1.90078  -0.00005   0.00012   0.00000   0.00012   1.90090
   A22        1.87862   0.00003  -0.00031   0.00000  -0.00031   1.87831
   A23        1.92454   0.00003  -0.00009   0.00000  -0.00009   1.92445
   A24        1.87396  -0.00001  -0.00025   0.00000  -0.00025   1.87371
   A25        1.99495  -0.00044  -0.00086   0.00000  -0.00086   1.99409
   A26        1.87836   0.00022   0.00047   0.00000   0.00047   1.87883
   A27        1.89184   0.00004   0.00020   0.00000   0.00020   1.89203
   A28        1.90849   0.00011  -0.00003   0.00000  -0.00003   1.90846
   A29        1.91388   0.00015   0.00008   0.00000   0.00008   1.91396
   A30        1.87225  -0.00006   0.00021   0.00000   0.00021   1.87246
   A31        1.98507   0.00005   0.00062   0.00000   0.00062   1.98569
   A32        1.88364  -0.00002  -0.00035   0.00000  -0.00035   1.88329
   A33        1.88995   0.00001   0.00020   0.00000   0.00020   1.89015
   A34        1.91560  -0.00005  -0.00034   0.00000  -0.00034   1.91527
   A35        1.89963   0.00000  -0.00005   0.00000  -0.00005   1.89959
   A36        1.88756   0.00000  -0.00011   0.00000  -0.00011   1.88745
   A37        2.03692   0.00007  -0.00036   0.00000  -0.00036   2.03656
   A38        2.11271  -0.00008   0.00028   0.00000   0.00028   2.11298
   A39        2.13033   0.00001   0.00000   0.00000   0.00000   2.13034
   A40        2.20546  -0.00034   0.00018   0.00000   0.00018   2.20564
   A41        2.05924   0.00006  -0.00014   0.00000  -0.00014   2.05911
   A42        2.01832   0.00028  -0.00004   0.00000  -0.00004   2.01828
   A43        1.94477   0.00028   0.00108   0.00000   0.00108   1.94586
   A44        1.91722  -0.00005  -0.00013   0.00000  -0.00013   1.91709
   A45        1.91885  -0.00010  -0.00033   0.00000  -0.00033   1.91852
   A46        1.91863  -0.00019  -0.00039   0.00000  -0.00039   1.91823
   A47        1.89092   0.00002  -0.00020   0.00000  -0.00020   1.89072
   A48        1.87186   0.00003  -0.00008   0.00000  -0.00008   1.87178
   A49        1.96635  -0.00006  -0.00086   0.00000  -0.00086   1.96549
   A50        1.92887  -0.00017   0.00080   0.00000   0.00080   1.92967
   A51        1.87458   0.00015   0.00026   0.00000   0.00026   1.87485
   A52        1.94354   0.00022  -0.00007   0.00000  -0.00007   1.94346
   A53        1.86695  -0.00005   0.00007   0.00000   0.00007   1.86701
   A54        1.87903  -0.00008  -0.00019   0.00000  -0.00019   1.87884
   A55        1.93748   0.00002   0.00000   0.00000   0.00000   1.93748
   A56        1.90676   0.00002   0.00033   0.00000   0.00033   1.90709
   A57        1.92139  -0.00005  -0.00006   0.00000  -0.00006   1.92133
   A58        1.91712  -0.00002  -0.00011   0.00000  -0.00011   1.91701
   A59        1.91142   0.00002  -0.00029   0.00000  -0.00029   1.91113
   A60        1.86841   0.00001   0.00013   0.00000   0.00013   1.86854
   A61        1.94636  -0.00002  -0.00001   0.00000  -0.00001   1.94634
   A62        2.11327  -0.00007   0.00050   0.00000   0.00050   2.11377
   A63        2.22265   0.00009  -0.00047   0.00000  -0.00047   2.22218
   A64        1.95012   0.00005  -0.00042   0.00000  -0.00042   1.94970
   A65        1.89477  -0.00007   0.00080   0.00000   0.00080   1.89557
   A66        1.91806   0.00004  -0.00017   0.00000  -0.00017   1.91788
   A67        1.90957   0.00003   0.00009   0.00000   0.00009   1.90966
   A68        1.91572  -0.00006   0.00020   0.00000   0.00020   1.91592
   A69        1.87390   0.00001  -0.00051   0.00000  -0.00051   1.87339
   A70        2.10346   0.00018  -0.00092   0.00000  -0.00092   2.10254
   A71        2.09397  -0.00022   0.00080   0.00000   0.00080   2.09477
   A72        2.08573   0.00004   0.00010   0.00000   0.00010   2.08583
   A73        2.10852  -0.00032  -0.00092   0.00000  -0.00092   2.10760
   A74        2.09400   0.00028   0.00103   0.00000   0.00103   2.09504
   A75        2.08048   0.00004  -0.00012   0.00000  -0.00012   2.08035
   A76        1.93488  -0.00001  -0.00001   0.00000  -0.00001   1.93487
   A77        1.92222   0.00000   0.00003   0.00000   0.00003   1.92225
   A78        1.93213   0.00000   0.00010   0.00000   0.00010   1.93224
   A79        1.89217   0.00000  -0.00002   0.00000  -0.00002   1.89216
   A80        1.88993   0.00001  -0.00004   0.00000  -0.00004   1.88990
   A81        1.89131   0.00000  -0.00007   0.00000  -0.00007   1.89124
   A82        1.93166  -0.00003   0.00017   0.00000   0.00017   1.93183
   A83        1.92098  -0.00001   0.00017   0.00000   0.00017   1.92115
   A84        1.93499  -0.00001  -0.00003   0.00000  -0.00003   1.93496
   A85        1.89450   0.00001   0.00003   0.00000   0.00003   1.89452
   A86        1.88757   0.00003  -0.00019   0.00000  -0.00019   1.88739
   A87        1.89303   0.00001  -0.00016   0.00000  -0.00016   1.89287
   A88        2.10524  -0.00013  -0.00013   0.00000  -0.00013   2.10511
   A89        2.07722   0.00001   0.00026   0.00000   0.00026   2.07748
   A90        2.10030   0.00012  -0.00022   0.00000  -0.00022   2.10008
   A91        2.09567   0.00003   0.00012   0.00000   0.00012   2.09579
   A92        2.09492  -0.00005  -0.00002   0.00000  -0.00002   2.09490
   A93        2.09260   0.00003  -0.00010   0.00000  -0.00010   2.09249
   A94        2.10084   0.00009   0.00020   0.00000   0.00020   2.10104
   A95        2.09346  -0.00003  -0.00014   0.00000  -0.00014   2.09332
   A96        2.08889  -0.00006  -0.00006   0.00000  -0.00006   2.08883
   A97        2.10078  -0.00008  -0.00004   0.00000  -0.00004   2.10073
   A98        2.08783   0.00003   0.00015   0.00000   0.00015   2.08798
   A99        2.09458   0.00004  -0.00011   0.00000  -0.00011   2.09447
   A100       2.09606   0.00011  -0.00077   0.00000  -0.00077   2.09529
   A101       2.10648  -0.00016   0.00063   0.00000   0.00063   2.10711
   A102       2.08063   0.00006   0.00015   0.00000   0.00015   2.08077
   A103       2.10980  -0.00002  -0.00014   0.00000  -0.00014   2.10966
   A104       2.08898   0.00004  -0.00007   0.00000  -0.00007   2.08891
   A105       2.08436  -0.00002   0.00020   0.00000   0.00020   2.08456
   A106       2.08753   0.00003   0.00000   0.00000   0.00000   2.08753
   A107       2.10484   0.00000  -0.00010   0.00000  -0.00010   2.10473
   A108       2.09081  -0.00003   0.00010   0.00000   0.00010   2.09091
   A109       2.09686  -0.00007  -0.00009   0.00000  -0.00009   2.09677
   A110       2.09372  -0.00006  -0.00045   0.00000  -0.00045   2.09327
   A111       2.09261   0.00013   0.00054   0.00000   0.00054   2.09315
   A112       2.09664   0.00003   0.00012   0.00000   0.00012   2.09675
   A113       2.09232  -0.00002  -0.00009   0.00000  -0.00009   2.09222
   A114       2.09423  -0.00001  -0.00002   0.00000  -0.00002   2.09421
   A115       2.09078  -0.00001  -0.00006   0.00000  -0.00006   2.09072
   A116       2.09590   0.00000   0.00000   0.00000   0.00000   2.09590
   A117       2.09650   0.00001   0.00006   0.00000   0.00006   2.09656
   A118       2.04671  -0.00012  -0.00082   0.00000  -0.00082   2.04589
   A119       2.09902   0.00009   0.00085   0.00000   0.00085   2.09986
   A120       2.13713   0.00003  -0.00001   0.00000  -0.00001   2.13712
   A121       2.07929  -0.00002  -0.00011   0.00000  -0.00011   2.07918
   A122       2.09774   0.00002  -0.00075   0.00000  -0.00075   2.09699
   A123       2.10614   0.00000   0.00085   0.00000   0.00085   2.10699
   A124       2.06669  -0.00002   0.00007   0.00000   0.00007   2.06676
   A125       2.11037   0.00008   0.00083   0.00000   0.00083   2.11120
   A126       2.10610  -0.00006  -0.00093   0.00000  -0.00093   2.10517
   A127       2.07642   0.00004   0.00011   0.00000   0.00012   2.07654
   A128       2.09825  -0.00024  -0.00218   0.00000  -0.00218   2.09607
   A129       2.10849   0.00020   0.00208   0.00000   0.00208   2.11057
   A130       2.14216  -0.00001  -0.00021   0.00000  -0.00021   2.14194
   A131       2.03283  -0.00003  -0.00024   0.00000  -0.00024   2.03259
   A132       2.10820   0.00004   0.00045   0.00000   0.00045   2.10865
   A133       1.82374  -0.00004  -0.00026   0.00000  -0.00026   1.82347
   A134       1.81985   0.00002  -0.00010   0.00000  -0.00010   1.81975
   A135       1.99018   0.00008  -0.00042   0.00000  -0.00042   1.98976
   A136       1.82242   0.00010   0.00023   0.00000   0.00023   1.82265
   A137       2.00255   0.00008   0.00063   0.00000   0.00063   2.00319
   A138       1.98502  -0.00023  -0.00010   0.00000  -0.00010   1.98492
    D1        2.61335   0.00021   0.01077   0.00000   0.01077   2.62412
    D2       -0.66661   0.00002   0.01652   0.00000   0.01652  -0.65009
    D3        0.30925   0.00003   0.01163   0.00000   0.01164   0.32088
    D4       -2.97072  -0.00017   0.01739   0.00000   0.01739  -2.95333
    D5       -1.66981   0.00018   0.01143   0.00000   0.01143  -1.65838
    D6        1.33341  -0.00002   0.01718   0.00000   0.01718   1.35060
    D7        1.16875  -0.00003  -0.00461   0.00000  -0.00461   1.16414
    D8       -1.94592  -0.00013  -0.00556   0.00000  -0.00556  -1.95148
    D9       -2.94452   0.00006  -0.00396   0.00000  -0.00396  -2.94848
   D10        0.22400  -0.00004  -0.00491   0.00000  -0.00491   0.21909
   D11       -0.87013  -0.00003  -0.00497   0.00000  -0.00497  -0.87510
   D12        2.29839  -0.00012  -0.00592   0.00000  -0.00592   2.29247
   D13       -0.72494   0.00005   0.00745   0.00000   0.00745  -0.71749
   D14        1.41021  -0.00014   0.00699   0.00000   0.00699   1.41720
   D15       -2.81664  -0.00004   0.00691   0.00000   0.00691  -2.80972
   D16       -2.89247  -0.00005  -0.00636   0.00000  -0.00636  -2.89882
   D17        0.29167  -0.00012  -0.00672   0.00000  -0.00672   0.28495
   D18       -0.74046   0.00002  -0.01074   0.00000  -0.01074  -0.75120
   D19        2.48571   0.00005  -0.00979   0.00000  -0.00979   2.47592
   D20       -0.89525  -0.00014  -0.02160   0.00000  -0.02160  -0.91685
   D21        2.25320  -0.00023  -0.02303   0.00000  -0.02303   2.23017
   D22        2.37519   0.00005  -0.02711   0.00000  -0.02711   2.34808
   D23       -0.75955  -0.00005  -0.02854   0.00000  -0.02854  -0.78809
   D24       -3.11159  -0.00010   0.00159   0.00000   0.00159  -3.11000
   D25        0.00244   0.00000   0.00258   0.00000   0.00258   0.00502
   D26       -0.00277  -0.00004  -0.00127   0.00000  -0.00127  -0.00404
   D27        3.14005   0.00000   0.00009   0.00000   0.00009   3.14014
   D28        0.74713   0.00001  -0.00240   0.00000  -0.00240   0.74473
   D29       -1.34698  -0.00003  -0.00232   0.00000  -0.00232  -1.34930
   D30        2.88963  -0.00001  -0.00200   0.00000  -0.00200   2.88763
   D31       -1.33685  -0.00002  -0.00200   0.00000  -0.00200  -1.33885
   D32        2.85223  -0.00006  -0.00192   0.00000  -0.00192   2.85031
   D33        0.80565  -0.00003  -0.00160   0.00000  -0.00160   0.80405
   D34        2.78413   0.00005  -0.00136   0.00000  -0.00136   2.78277
   D35        0.69003   0.00001  -0.00129   0.00000  -0.00129   0.68874
   D36       -1.35655   0.00004  -0.00096   0.00000  -0.00096  -1.35751
   D37        2.91865   0.00009  -0.00649   0.00000  -0.00649   2.91216
   D38        0.79531   0.00007  -0.00623   0.00000  -0.00623   0.78908
   D39       -1.22434   0.00001  -0.00682   0.00000  -0.00682  -1.23115
   D40       -1.22687   0.00004  -0.00616   0.00000  -0.00616  -1.23302
   D41        2.93298   0.00003  -0.00590   0.00000  -0.00590   2.92708
   D42        0.91334  -0.00004  -0.00649   0.00000  -0.00649   0.90685
   D43        0.93012  -0.00001  -0.00683   0.00000  -0.00683   0.92329
   D44       -1.19321  -0.00002  -0.00658   0.00000  -0.00658  -1.19979
   D45        3.07033  -0.00009  -0.00716   0.00000  -0.00716   3.06316
   D46        0.79199  -0.00001   0.00720   0.00000   0.00720   0.79919
   D47        2.92176  -0.00005   0.00693   0.00000   0.00693   2.92869
   D48       -1.32197  -0.00006   0.00672   0.00000   0.00672  -1.31526
   D49       -1.31694  -0.00005   0.00607   0.00000   0.00607  -1.31087
   D50        0.81283  -0.00009   0.00580   0.00000   0.00580   0.81863
   D51        2.85228  -0.00009   0.00558   0.00000   0.00558   2.85787
   D52        2.79664   0.00018   0.00693   0.00000   0.00693   2.80357
   D53       -1.35677   0.00014   0.00665   0.00000   0.00665  -1.35012
   D54        0.68268   0.00013   0.00644   0.00000   0.00644   0.68912
   D55        2.84962  -0.00006  -0.00283   0.00000  -0.00283   2.84679
   D56       -0.37747  -0.00010  -0.00378   0.00000  -0.00378  -0.38125
   D57       -1.31862  -0.00002  -0.00283   0.00000  -0.00283  -1.32145
   D58        1.73748  -0.00005  -0.00378   0.00000  -0.00378   1.73370
   D59        0.72045   0.00000  -0.00336   0.00000  -0.00336   0.71710
   D60       -2.50663  -0.00003  -0.00431   0.00000  -0.00431  -2.51094
   D61       -2.98585  -0.00019  -0.01551   0.00000  -0.01551  -3.00136
   D62        1.16681  -0.00011  -0.01566   0.00000  -0.01566   1.15115
   D63       -0.88914  -0.00006  -0.01528   0.00000  -0.01528  -0.90442
   D64       -0.87916  -0.00013  -0.01551   0.00000  -0.01551  -0.89467
   D65       -3.00969  -0.00005  -0.01565   0.00000  -0.01565  -3.02534
   D66        1.21755   0.00000  -0.01528   0.00000  -0.01528   1.20227
   D67        1.16917  -0.00005  -0.01523   0.00000  -0.01523   1.15393
   D68       -0.96136   0.00003  -0.01537   0.00000  -0.01537  -0.97674
   D69       -3.01731   0.00008  -0.01500   0.00000  -0.01500  -3.03231
   D70       -3.13996  -0.00003   0.00407   0.00000   0.00407  -3.13590
   D71       -1.02318  -0.00003   0.00415   0.00000   0.00415  -1.01903
   D72        1.02383  -0.00003   0.00447   0.00000   0.00447   1.02830
   D73        1.03123  -0.00001   0.00434   0.00000   0.00434   1.03558
   D74       -3.13517  -0.00001   0.00443   0.00000   0.00443  -3.13074
   D75       -1.08816  -0.00001   0.00475   0.00000   0.00475  -1.08341
   D76       -1.03142   0.00002   0.00470   0.00000   0.00470  -1.02672
   D77        1.08536   0.00002   0.00478   0.00000   0.00478   1.09015
   D78        3.13237   0.00002   0.00510   0.00000   0.00510   3.13748
   D79       -0.13303   0.00000   0.00364   0.00000   0.00364  -0.12939
   D80        2.98883   0.00001   0.00369   0.00000   0.00369   2.99252
   D81        3.09772   0.00003   0.00466   0.00000   0.00466   3.10238
   D82       -0.06361   0.00003   0.00472   0.00000   0.00472  -0.05889
   D83        0.99263  -0.00013   0.00127   0.00000   0.00127   0.99390
   D84       -1.19397  -0.00025   0.00139   0.00000   0.00139  -1.19258
   D85        3.04406  -0.00014   0.00102   0.00000   0.00102   3.04508
   D86       -2.12963  -0.00013   0.00121   0.00000   0.00121  -2.12842
   D87        1.96695  -0.00025   0.00134   0.00000   0.00134   1.96829
   D88       -0.07821  -0.00014   0.00097   0.00000   0.00097  -0.07723
   D89        0.13154   0.00006   0.00056   0.00000   0.00056   0.13210
   D90       -2.96025  -0.00003   0.00012   0.00000   0.00012  -2.96013
   D91       -3.02767   0.00005   0.00061   0.00000   0.00061  -3.02706
   D92        0.16371  -0.00004   0.00017   0.00000   0.00017   0.16388
   D93       -1.95684  -0.00001  -0.00282   0.00000  -0.00282  -1.95966
   D94        1.20541   0.00002  -0.00218   0.00000  -0.00218   1.20322
   D95        0.17287  -0.00001  -0.00252   0.00000  -0.00252   0.17035
   D96       -2.94807   0.00002  -0.00189   0.00000  -0.00189  -2.94995
   D97        2.21325  -0.00007  -0.00296   0.00000  -0.00296   2.21029
   D98       -0.90769  -0.00004  -0.00232   0.00000  -0.00232  -0.91002
   D99        1.30956   0.00006   0.00937   0.00000   0.00937   1.31893
   D100      -2.86618   0.00008   0.00975   0.00000   0.00975  -2.85643
   D101      -0.82146   0.00007   0.00951   0.00000   0.00951  -0.81195
   D102      -2.79502  -0.00004   0.00971   0.00000   0.00971  -2.78531
   D103      -0.68758  -0.00002   0.01010   0.00000   0.01010  -0.67748
   D104       1.35714  -0.00003   0.00986   0.00000   0.00986   1.36700
   D105      -0.74637  -0.00005   0.00949   0.00000   0.00949  -0.73688
   D106       1.36107  -0.00003   0.00988   0.00000   0.00988   1.37094
   D107      -2.87739  -0.00004   0.00963   0.00000   0.00963  -2.86776
   D108       1.34094  -0.00026   0.00847   0.00000   0.00847   1.34941
   D109      -1.79215  -0.00021   0.00981   0.00000   0.00981  -1.78234
   D110      -0.85852  -0.00021   0.00905   0.00000   0.00905  -0.84947
   D111       2.29158  -0.00017   0.01038   0.00000   0.01038   2.30196
   D112      -2.89983  -0.00022   0.00912   0.00000   0.00912  -2.89071
   D113       0.25026  -0.00018   0.01045   0.00000   0.01045   0.26072
   D114      -1.04821   0.00002  -0.00133   0.00000  -0.00133  -1.04954
   D115       3.14087   0.00002  -0.00132   0.00000  -0.00132   3.13954
   D116       1.04960   0.00002  -0.00132   0.00000  -0.00132   1.04828
   D117       3.12429   0.00000  -0.00168   0.00000  -0.00168   3.12262
   D118       1.03018   0.00000  -0.00167   0.00000  -0.00167   1.02852
   D119      -1.06109   0.00000  -0.00166   0.00000  -0.00166  -1.06275
   D120       1.07702  -0.00001  -0.00160   0.00000  -0.00160   1.07541
   D121      -1.01709  -0.00001  -0.00159   0.00000  -0.00159  -1.01868
   D122      -3.10836  -0.00001  -0.00159   0.00000  -0.00159  -3.10995
   D123      -1.00225  -0.00004   0.01020   0.00000   0.01020  -0.99205
   D124      -3.09639  -0.00003   0.00995   0.00000   0.00995  -3.08644
   D125       1.09235  -0.00003   0.01006   0.00000   0.01006   1.10241
   D126      -3.10105   0.00000   0.00940   0.00000   0.00940  -3.09164
   D127       1.08800   0.00001   0.00915   0.00000   0.00915   1.09716
   D128      -1.00644   0.00001   0.00926   0.00000   0.00926  -0.99718
   D129       1.13011   0.00000   0.00984   0.00000   0.00984   1.13996
   D130      -0.96402   0.00001   0.00959   0.00000   0.00959  -0.95443
   D131      -3.05847   0.00001   0.00970   0.00000   0.00970  -3.04877
   D132      -3.07654   0.00007   0.00005   0.00000   0.00005  -3.07648
   D133       0.03391  -0.00002  -0.00327   0.00000  -0.00327   0.03064
   D134       0.05659   0.00003  -0.00127   0.00000  -0.00127   0.05532
   D135      -3.11614  -0.00007  -0.00459   0.00000  -0.00459  -3.12074
   D136       3.12060   0.00001  -0.00138   0.00000  -0.00138   3.11923
   D137      -0.01861  -0.00004  -0.00170   0.00000  -0.00170  -0.02031
   D138      -0.01258   0.00006  -0.00005   0.00000  -0.00005  -0.01262
   D139       3.13140   0.00001  -0.00037   0.00000  -0.00037   3.13103
   D140      -3.11863   0.00004   0.00180   0.00000   0.00180  -3.11683
   D141       0.02521   0.00003   0.00314   0.00000   0.00314   0.02835
   D142       0.00247   0.00002   0.00119   0.00000   0.00119   0.00366
   D143      -3.13688   0.00000   0.00253   0.00000   0.00253  -3.13435
   D144       3.12178  -0.00003  -0.00154   0.00000  -0.00154   3.12024
   D145      -0.02014  -0.00002  -0.00151   0.00000  -0.00151  -0.02166
   D146       0.00051   0.00000  -0.00090   0.00000  -0.00090  -0.00040
   D147      -3.14142   0.00001  -0.00088   0.00000  -0.00088   3.14089
   D148       3.08429  -0.00020   0.00062   0.00000   0.00061   3.08491
   D149      -0.06405  -0.00011   0.00203   0.00000   0.00203  -0.06203
   D150      -0.02574  -0.00009   0.00397   0.00000   0.00397  -0.02177
   D151       3.10910   0.00000   0.00538   0.00000   0.00538   3.11448
   D152      -0.02372  -0.00007   0.00060   0.00000   0.00060  -0.02313
   D153       3.12826  -0.00003   0.00162   0.00000   0.00162   3.12989
   D154       3.11549  -0.00002   0.00092   0.00000   0.00092   3.11641
   D155      -0.01570   0.00002   0.00194   0.00000   0.00194  -0.01376
   D156      -0.00326  -0.00002  -0.00061   0.00000  -0.00061  -0.00386
   D157       3.13721  -0.00003  -0.00022   0.00000  -0.00022   3.13699
   D158       3.13610   0.00000  -0.00194   0.00000  -0.00194   3.13415
   D159      -0.00662  -0.00001  -0.00155   0.00000  -0.00155  -0.00817
   D160      -0.00271  -0.00001   0.00004   0.00000   0.00004  -0.00266
   D161       3.13975   0.00000  -0.00025   0.00000  -0.00025   3.13951
   D162       3.13922  -0.00002   0.00001   0.00000   0.00001   3.13923
   D163      -0.00151  -0.00001  -0.00027   0.00000  -0.00027  -0.00178
   D164      -3.12083   0.00019  -0.00005   0.00000  -0.00005  -3.12088
   D165       0.02454   0.00010  -0.00046   0.00000  -0.00046   0.02408
   D166       0.02755   0.00010  -0.00146   0.00000  -0.00146   0.02609
   D167      -3.11026   0.00000  -0.00187   0.00000  -0.00187  -3.11214
   D168       0.01592  -0.00001   0.00017   0.00000   0.00017   0.01609
   D169      -3.12942   0.00009   0.00058   0.00000   0.00058  -3.12884
   D170      -3.13604  -0.00005  -0.00085   0.00000  -0.00085  -3.13689
   D171       0.00181   0.00004  -0.00044   0.00000  -0.00044   0.00136
   D172       0.00104   0.00001  -0.00027   0.00000  -0.00027   0.00078
   D173      -3.14097   0.00000  -0.00002   0.00000  -0.00002  -3.14099
   D174      -3.13942   0.00002  -0.00066   0.00000  -0.00066  -3.14008
   D175       0.00175   0.00001  -0.00041   0.00000  -0.00041   0.00134
   D176       0.00193   0.00001   0.00055   0.00000   0.00055   0.00247
   D177      -3.13924   0.00001   0.00030   0.00000   0.00030  -3.13894
   D178      -3.14053   0.00000   0.00084   0.00000   0.00084  -3.13970
   D179       0.00148   0.00000   0.00059   0.00000   0.00059   0.00207
   D180       3.11127   0.00013  -0.00024   0.00000  -0.00024   3.11103
   D181      -0.03646   0.00007  -0.00097   0.00000  -0.00097  -0.03743
   D182      -0.00196   0.00003  -0.00123   0.00000  -0.00123  -0.00319
   D183       3.13349  -0.00003  -0.00196   0.00000  -0.00196   3.13153
   D184       0.00171  -0.00003  -0.00144   0.00000  -0.00144   0.00027
   D185       3.13537  -0.00008  -0.00418   0.00000  -0.00418   3.13119
   D186      -3.13371   0.00003  -0.00070   0.00000  -0.00070  -3.13441
   D187      -0.00005  -0.00002  -0.00344   0.00000  -0.00344  -0.00349
   D188      -0.00200   0.00000   0.00265   0.00000   0.00265   0.00065
   D189       3.13245  -0.00001   0.00592   0.00000   0.00592   3.13837
   D190      -3.13568   0.00005   0.00537   0.00000   0.00537  -3.13031
   D191      -0.00123   0.00004   0.00864   0.00000   0.00864   0.00742
   D192       0.00261   0.00004  -0.00135   0.00000  -0.00135   0.00126
   D193      -3.14026   0.00000  -0.00277   0.00000  -0.00277   3.14016
   D194      -3.13180   0.00005  -0.00463   0.00000  -0.00463  -3.13643
   D195       0.00851   0.00001  -0.00605   0.00000  -0.00605   0.00246
   D196       1.14938  -0.00001   0.07105   0.00000   0.07105   1.22043
   D197      -3.03119   0.00006   0.07086   0.00000   0.07086  -2.96033
   D198      -0.93445   0.00008   0.07158   0.00000   0.07158  -0.86287
   D199      -1.99948  -0.00001   0.07438   0.00000   0.07438  -1.92510
   D200       0.10313   0.00006   0.07418   0.00000   0.07418   0.17731
   D201       2.19987   0.00007   0.07491   0.00000   0.07491   2.27478
         Item               Value     Threshold  Converged?
 Maximum Force            0.000497     0.000450     NO 
 RMS     Force            0.000093     0.000300     YES
 Maximum Displacement     0.214267     0.001800     NO 
 RMS     Displacement     0.029658     0.001200     NO 
 Predicted change in Energy=-4.632902D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.631411   -2.735316   -1.366536
      2          9           0       -6.911961    1.383283   -1.175270
      3          9           0       -7.118561    0.423841    0.760677
      4          9           0       -5.824524    2.152641    0.536851
      5          8           0        4.290825    1.358905    0.476583
      6          8           0        2.316686   -1.651980   -1.667640
      7          8           0        4.937239   -0.046687    1.984017
      8          8           0       -2.124464   -3.642232   -2.312410
      9          8           0       -0.547401   -1.930914   -1.787456
     10          7           0       -1.363703   -3.469367    0.034285
     11          7           0       -4.003940   -2.120464   -0.333958
     12          6           0        3.312539    1.770822   -0.499334
     13          6           0        3.032072    0.672899   -1.525025
     14          6           0        2.046142    2.151887    0.283046
     15          6           0        3.923771    3.001407   -1.186405
     16          6           0        2.909640   -0.678673   -0.906823
     17          6           0        3.446738   -0.967602    0.305343
     18          6           0        1.013801    2.903926   -0.531953
     19          6           0        3.342568   -2.272164    1.035445
     20          6           0        5.376107    2.824760   -1.575107
     21          6           0        4.232120    0.077982    0.979134
     22          6           0        3.873542   -3.447578    0.216712
     23          6           0        1.929759   -2.513301    1.486098
     24          6           0       -0.095545    3.409219    0.324807
     25          6           0        5.914007    4.068567   -2.235274
     26          6           0        5.380232   -3.465255    0.178893
     27          6           0        0.960811   -2.945595    0.577936
     28          6           0        1.573684   -2.293648    2.821372
     29          6           0       -1.387300    2.887050    0.203970
     30          6           0        0.142798    4.436468    1.247127
     31          6           0       -0.380957   -3.097619    0.978756
     32          6           0        0.257331   -2.491315    3.234977
     33          6           0       -0.724870   -2.880920    2.329418
     34          6           0       -2.426170    3.386245    0.989185
     35          6           0       -0.895041    4.931498    2.033585
     36          6           0       -2.182235    4.408318    1.905155
     37          6           0       -2.923656   -1.619044   -0.981726
     38          6           0       -2.834907   -0.272391   -1.367490
     39          6           0       -3.898862    0.590392   -1.079538
     40          6           0       -5.010589    0.074090   -0.416735
     41          6           0       -5.021675   -1.293217   -0.061502
     42          6           0       -6.187666    0.979379   -0.080780
     43          1           0        3.870875    0.630084   -2.274415
     44          1           0        2.094620    0.930079   -2.086120
     45          1           0        2.362705    2.783498    1.156966
     46          1           0        1.590124    1.214311    0.697244
     47          1           0        3.311971    3.226086   -2.099272
     48          1           0        3.839732    3.873824   -0.486124
     49          1           0        0.602580    2.236337   -1.335467
     50          1           0        1.494816    3.782897   -1.042587
     51          1           0        3.991079   -2.194951    1.963101
     52          1           0        5.979296    2.589035   -0.657551
     53          1           0        5.484791    1.953506   -2.273146
     54          1           0        3.500691   -4.401256    0.675883
     55          1           0        3.468177   -3.398820   -0.828282
     56          1           0        5.338033    4.307869   -3.161843
     57          1           0        6.985705    3.923217   -2.513782
     58          1           0        5.845591    4.943530   -1.544383
     59          1           0        1.534416   -1.271551   -2.106826
     60          1           0        5.776012   -2.503050   -0.227326
     61          1           0        5.737562   -4.299403   -0.472025
     62          1           0        5.802272   -3.610202    1.203005
     63          1           0        1.254783   -3.135602   -0.469287
     64          1           0        2.333029   -1.962329    3.546887
     65          1           0       -1.586926    2.074801   -0.512168
     66          1           0        1.156686    4.852192    1.348607
     67          1           0       -0.013307   -2.327283    4.289361
     68          1           0       -1.760896   -3.020257    2.672752
     69          1           0       -3.441787    2.972512    0.884895
     70          1           0       -0.698472    5.736891    2.756661
     71          1           0       -3.001921    4.800961    2.524327
     72          1           0       -1.973497   -4.185021    0.366056
     73          1           0       -1.933577    0.097487   -1.884678
     74          1           0       -3.857056    1.655444   -1.359907
     75          1           0       -5.888842   -1.735097    0.467071
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0982480      0.0538468      0.0413128
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2844.6947366982 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440908789631     A.U. after   14 cycles
             Convg  =    0.4244D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000310440    0.000137949   -0.000373020
      2        9           0.000103917   -0.000071848   -0.000072790
      3        9          -0.000041391    0.000151897    0.000007860
      4        9          -0.000056616    0.000080359   -0.000070344
      5        8          -0.000116943    0.000013408   -0.000095697
      6        8           0.000014707    0.000114148    0.000254391
      7        8           0.000028319   -0.000158781   -0.000089697
      8        8          -0.000202675   -0.000142789    0.000217269
      9        8           0.000375272   -0.000018386    0.000069396
     10        7          -0.000219034    0.000246375    0.000082490
     11        7           0.000031920   -0.000073202   -0.000051167
     12        6          -0.000072328    0.000005058    0.000054686
     13        6          -0.000028174   -0.000004488    0.000041180
     14        6           0.000009634   -0.000123730   -0.000081403
     15        6           0.000128470    0.000161139    0.000082048
     16        6           0.000101269    0.000169710    0.000089408
     17        6          -0.000121249   -0.000427603   -0.000114273
     18        6          -0.000243658   -0.000012419   -0.000095277
     19        6          -0.000198804    0.000618223    0.000105783
     20        6           0.000076946    0.000042407    0.000017024
     21        6           0.000149172    0.000156143   -0.000107463
     22        6          -0.000184521   -0.000142590    0.000018614
     23        6           0.000094033   -0.000299119   -0.000058033
     24        6           0.000104218    0.000029241    0.000083980
     25        6          -0.000035451   -0.000044531   -0.000032226
     26        6          -0.000037872    0.000006426   -0.000017781
     27        6           0.000053210   -0.000207253   -0.000119863
     28        6          -0.000036306    0.000106606    0.000125533
     29        6          -0.000074651    0.000095263    0.000008527
     30        6          -0.000045510   -0.000004355   -0.000005869
     31        6           0.000203089   -0.000274678    0.000192928
     32        6          -0.000048202   -0.000058215   -0.000034048
     33        6           0.000114086    0.000186646   -0.000208547
     34        6           0.000137933   -0.000031761   -0.000000951
     35        6          -0.000012436    0.000040693    0.000002038
     36        6           0.000028271   -0.000038395    0.000019397
     37        6           0.000227255   -0.000068672    0.000137406
     38        6          -0.000050536    0.000117825    0.000066178
     39        6           0.000156159    0.000013675    0.000175253
     40        6          -0.000317965   -0.000172811   -0.000125363
     41        6           0.000043403    0.000108637   -0.000033260
     42        6          -0.000019578    0.000067714    0.000144470
     43        1           0.000048389   -0.000037197    0.000007032
     44        1          -0.000018796    0.000002071   -0.000023821
     45        1           0.000004495   -0.000026198   -0.000012126
     46        1           0.000002522    0.000063434    0.000007835
     47        1           0.000006259    0.000029604    0.000027443
     48        1           0.000003160   -0.000049890    0.000071824
     49        1           0.000014152   -0.000033460   -0.000022190
     50        1           0.000108410    0.000096014    0.000065848
     51        1           0.000043904   -0.000054358   -0.000108933
     52        1           0.000017122   -0.000030828    0.000016823
     53        1           0.000011900   -0.000028429    0.000022839
     54        1           0.000043580   -0.000012035    0.000091714
     55        1          -0.000059635    0.000044130   -0.000012348
     56        1           0.000009010    0.000005316    0.000014982
     57        1           0.000017110    0.000004776   -0.000000650
     58        1           0.000006893    0.000016486    0.000009370
     59        1           0.000002604   -0.000067280   -0.000071394
     60        1           0.000062525    0.000003066   -0.000032211
     61        1           0.000023308   -0.000002833    0.000008524
     62        1           0.000028635   -0.000027344   -0.000004545
     63        1          -0.000064329    0.000144806   -0.000081843
     64        1          -0.000020651    0.000013565   -0.000052950
     65        1           0.000016228   -0.000038268   -0.000039320
     66        1          -0.000018544    0.000003397   -0.000022638
     67        1           0.000050207    0.000028866    0.000004646
     68        1          -0.000001662    0.000020590    0.000005057
     69        1           0.000007220    0.000010279   -0.000041979
     70        1          -0.000012210   -0.000021690    0.000002199
     71        1           0.000006731   -0.000011734    0.000006980
     72        1           0.000071080   -0.000215245    0.000059634
     73        1           0.000005014   -0.000055310   -0.000067095
     74        1          -0.000099985   -0.000045384   -0.000004353
     75        1          -0.000021590   -0.000022834   -0.000033140
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000618223 RMS     0.000112767

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000869407 RMS     0.000150714
 Search for a local minimum.
 Step number  52 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   49   50   48   51
                                                     52
     Eigenvalues ---    0.00000   0.00070   0.00167   0.00245   0.00274
     Eigenvalues ---    0.00358   0.00387   0.00419   0.00471   0.00492
     Eigenvalues ---    0.00564   0.00644   0.00890   0.00950   0.01145
     Eigenvalues ---    0.01303   0.01462   0.01545   0.01582   0.01632
     Eigenvalues ---    0.01714   0.01818   0.01865   0.01920   0.01975
     Eigenvalues ---    0.02043   0.02142   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02158   0.02162   0.02167
     Eigenvalues ---    0.02181   0.02202   0.02211   0.02250   0.02271
     Eigenvalues ---    0.02291   0.02373   0.02406   0.02843   0.03160
     Eigenvalues ---    0.03644   0.03706   0.03807   0.03820   0.04042
     Eigenvalues ---    0.04261   0.04517   0.04796   0.04866   0.04911
     Eigenvalues ---    0.04960   0.05156   0.05256   0.05524   0.05584
     Eigenvalues ---    0.05619   0.05654   0.05689   0.05723   0.05753
     Eigenvalues ---    0.06371   0.06605   0.07313   0.08157   0.08183
     Eigenvalues ---    0.08348   0.08510   0.08613   0.09287   0.09505
     Eigenvalues ---    0.09782   0.10099   0.10610   0.10820   0.10925
     Eigenvalues ---    0.11998   0.12077   0.12185   0.12316   0.12481
     Eigenvalues ---    0.12999   0.13833   0.15378   0.15622   0.15778
     Eigenvalues ---    0.15915   0.15974   0.15991   0.15996   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16005
     Eigenvalues ---    0.16009   0.16021   0.16031   0.16064   0.16130
     Eigenvalues ---    0.16374   0.16511   0.17859   0.18254   0.18744
     Eigenvalues ---    0.20023   0.20666   0.21289   0.21825   0.21902
     Eigenvalues ---    0.22000   0.22094   0.22141   0.22273   0.22482
     Eigenvalues ---    0.22802   0.22870   0.23174   0.23523   0.23543
     Eigenvalues ---    0.23602   0.23814   0.24610   0.24668   0.24809
     Eigenvalues ---    0.24913   0.25257   0.25311   0.25506   0.26252
     Eigenvalues ---    0.26569   0.27158   0.28306   0.28871   0.29343
     Eigenvalues ---    0.29606   0.29901   0.30144   0.30336   0.30564
     Eigenvalues ---    0.31680   0.31877   0.32851   0.33087   0.33536
     Eigenvalues ---    0.33787   0.33893   0.33957   0.34012   0.34067
     Eigenvalues ---    0.34122   0.34148   0.34197   0.34249   0.34254
     Eigenvalues ---    0.34268   0.34268   0.34271   0.34284   0.34342
     Eigenvalues ---    0.34409   0.34535   0.34593   0.34989   0.35110
     Eigenvalues ---    0.35184   0.35199   0.35243   0.35259   0.35273
     Eigenvalues ---    0.35281   0.35297   0.35378   0.35605   0.35869
     Eigenvalues ---    0.36037   0.36492   0.37722   0.38382   0.39073
     Eigenvalues ---    0.41334   0.42181   0.42381   0.42842   0.43445
     Eigenvalues ---    0.44542   0.44884   0.45614   0.45853   0.46125
     Eigenvalues ---    0.46464   0.46488   0.46565   0.46614   0.46946
     Eigenvalues ---    0.47740   0.47939   0.49154   0.51088   0.51561
     Eigenvalues ---    0.51719   0.52557   0.52932   0.53909   0.55221
     Eigenvalues ---    0.57790   0.62445   0.66428   0.71097   0.78617
     Eigenvalues ---    0.87216   0.95000   0.98742   1.459181000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Eigenvalue     1 is  -3.97D-07 should be greater than     0.000000 Eigenvector:
                         D199      D201      D200      D196      D198
   1                    0.40870   0.40795   0.40632   0.39893   0.39818
                         D197       D93       D97       D95       D23
   1                    0.39655  -0.03163  -0.03149  -0.02835  -0.02729
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.74565411D-04 EMin=-1.00000000D-04
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  1.89D-01 in eigenvector direction.  Step.Grad= -1.99D-05.
 Quartic linear search produced a step of  0.00066.
 Maximum step size (   0.075) exceeded in Quadratic search.
    -- Step size scaled by   0.400
 Iteration  1 RMS(Cart)=  0.00684066 RMS(Int)=  0.00007333
 Iteration  2 RMS(Cart)=  0.00007798 RMS(Int)=  0.00000002
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64580  -0.00033   0.00000   0.00000   0.00000   2.64580
    R2        2.67202  -0.00037   0.00000   0.00003   0.00004   2.67205
    R3        3.03111   0.00002   0.00000   0.00004   0.00004   3.03115
    R4        3.30785  -0.00003   0.00000  -0.00004  -0.00004   3.30781
    R5        2.59495   0.00013   0.00000   0.00003   0.00003   2.59498
    R6        2.59329  -0.00003   0.00000   0.00002   0.00002   2.59331
    R7        2.59786  -0.00004   0.00000  -0.00005  -0.00005   2.59782
    R8        2.72483   0.00002   0.00000  -0.00004  -0.00004   2.72480
    R9        2.60259  -0.00003   0.00000  -0.00006  -0.00006   2.60254
   R10        2.58952  -0.00006   0.00000  -0.00004  -0.00004   2.58948
   R11        1.84145   0.00008   0.00000   0.00001   0.00001   1.84145
   R12        2.33174  -0.00014   0.00000   0.00000   0.00000   2.33174
   R13        2.66981  -0.00033   0.00000   0.00001   0.00001   2.66982
   R14        1.88413   0.00003   0.00000  -0.00005  -0.00005   1.88408
   R15        2.56198  -0.00012   0.00000  -0.00001  -0.00001   2.56197
   R16        2.53135  -0.00013   0.00000   0.00006   0.00006   2.53141
   R17        2.88834  -0.00009   0.00000  -0.00002  -0.00002   2.88832
   R18        2.90372  -0.00004   0.00000   0.00020   0.00020   2.90392
   R19        2.90306  -0.00034   0.00000  -0.00013  -0.00013   2.90293
   R20        2.81811  -0.00011   0.00000  -0.00003  -0.00003   2.81808
   R21        2.12710  -0.00005   0.00000   0.00001   0.00001   2.12711
   R22        2.12103   0.00000   0.00000   0.00004   0.00004   2.12107
   R23        2.86311  -0.00003   0.00000   0.00007   0.00007   2.86319
   R24        2.12364   0.00000   0.00000   0.00003   0.00003   2.12367
   R25        2.12000   0.00004   0.00000   0.00001   0.00001   2.12001
   R26        2.86066  -0.00011   0.00000  -0.00008  -0.00008   2.86058
   R27        2.11962  -0.00003   0.00000   0.00001   0.00001   2.11963
   R28        2.12000   0.00008   0.00000   0.00002   0.00002   2.12002
   R29        2.56425  -0.00036   0.00000  -0.00010  -0.00010   2.56416
   R30        2.83193  -0.00007   0.00000  -0.00006  -0.00006   2.83187
   R31        2.77993  -0.00026   0.00000  -0.00015  -0.00015   2.77979
   R32        2.81563   0.00004   0.00000   0.00007   0.00007   2.81570
   R33        2.12156   0.00001   0.00000   0.00003   0.00003   2.12159
   R34        2.12517  -0.00016   0.00000   0.00000   0.00000   2.12518
   R35        2.88693  -0.00015   0.00000   0.00001   0.00001   2.88693
   R36        2.83916   0.00010   0.00000  -0.00001  -0.00001   2.83915
   R37        2.14388  -0.00012   0.00000  -0.00003  -0.00003   2.14386
   R38        2.84855   0.00001   0.00000  -0.00002  -0.00002   2.84853
   R39        2.12232   0.00000   0.00000  -0.00001  -0.00001   2.12231
   R40        2.11966  -0.00003   0.00000   0.00000   0.00000   2.11965
   R41        2.84832  -0.00008   0.00000  -0.00002  -0.00002   2.84831
   R42        2.12067   0.00007   0.00000   0.00006   0.00006   2.12073
   R43        2.12013  -0.00001   0.00000   0.00003   0.00003   2.12016
   R44        2.63919   0.00005   0.00000  -0.00002  -0.00002   2.63917
   R45        2.64426   0.00000   0.00000  -0.00005  -0.00005   2.64421
   R46        2.64284   0.00002   0.00000   0.00005   0.00005   2.64289
   R47        2.64745  -0.00001   0.00000   0.00000   0.00000   2.64745
   R48        2.11070  -0.00001   0.00000   0.00000   0.00000   2.11070
   R49        2.11044  -0.00001   0.00000   0.00000   0.00000   2.11044
   R50        2.11073  -0.00001   0.00000   0.00000   0.00000   2.11073
   R51        2.11066  -0.00003   0.00000  -0.00001  -0.00001   2.11065
   R52        2.11039   0.00000   0.00000   0.00001   0.00001   2.11040
   R53        2.11103  -0.00002   0.00000  -0.00001  -0.00001   2.11102
   R54        2.66184   0.00005   0.00000   0.00005   0.00005   2.66189
   R55        2.08658   0.00013   0.00000   0.00000   0.00000   2.08659
   R56        2.63407  -0.00001   0.00000  -0.00004  -0.00004   2.63402
   R57        2.08106  -0.00002   0.00000  -0.00002  -0.00002   2.08104
   R58        2.63548   0.00004   0.00000   0.00002   0.00002   2.63549
   R59        2.08080   0.00001   0.00000  -0.00003  -0.00003   2.08077
   R60        2.63255   0.00006   0.00000   0.00000   0.00000   2.63255
   R61        2.07964   0.00002   0.00000   0.00001   0.00001   2.07964
   R62        2.66547  -0.00024   0.00000  -0.00010  -0.00010   2.66537
   R63        2.62974  -0.00001   0.00000   0.00001   0.00001   2.62976
   R64        2.08031   0.00000   0.00000  -0.00001  -0.00001   2.08030
   R65        2.07925  -0.00001   0.00000   0.00000   0.00000   2.07925
   R66        2.63421   0.00006   0.00000   0.00000   0.00000   2.63421
   R67        2.08173   0.00001   0.00000  -0.00002  -0.00002   2.08170
   R68        2.63688   0.00011   0.00000  -0.00002  -0.00002   2.63686
   R69        2.07882   0.00002   0.00000   0.00001   0.00001   2.07883
   R70        2.07821   0.00002   0.00000   0.00000   0.00000   2.07821
   R71        2.65247   0.00002   0.00000   0.00006   0.00006   2.65253
   R72        2.64515  -0.00006   0.00000  -0.00003  -0.00003   2.64513
   R73        2.08444   0.00002   0.00000   0.00001   0.00001   2.08445
   R74        2.63331  -0.00024   0.00000   0.00004   0.00004   2.63336
   R75        2.08272   0.00009   0.00000  -0.00001  -0.00001   2.08272
   R76        2.66970   0.00006   0.00000   0.00002   0.00002   2.66971
   R77        2.87706  -0.00021   0.00000   0.00005   0.00005   2.87711
   R78        2.09293  -0.00003   0.00000   0.00002   0.00002   2.09295
    A1        2.02347  -0.00006   0.00000   0.00000   0.00000   2.02346
    A2        1.93087   0.00014   0.00000   0.00003   0.00003   1.93090
    A3        1.87719   0.00033   0.00000   0.00002   0.00002   1.87721
    A4        1.97401   0.00013   0.00000  -0.00006  -0.00006   1.97395
    A5        1.84275  -0.00012   0.00000   0.00003   0.00003   1.84279
    A6        1.79575  -0.00047   0.00000  -0.00001  -0.00001   1.79574
    A7        2.07573  -0.00008   0.00000   0.00019   0.00019   2.07591
    A8        1.89686  -0.00003   0.00000  -0.00010  -0.00009   1.89676
    A9        2.18892  -0.00056   0.00000  -0.00031  -0.00031   2.18861
   A10        2.11416   0.00025   0.00000   0.00028   0.00028   2.11444
   A11        1.97344   0.00028   0.00000   0.00005   0.00005   1.97349
   A12        2.06482  -0.00014   0.00000   0.00003   0.00003   2.06485
   A13        1.95356   0.00007   0.00000   0.00019   0.00019   1.95374
   A14        1.86021   0.00021   0.00000  -0.00002  -0.00002   1.86019
   A15        1.83547  -0.00017   0.00000  -0.00033  -0.00033   1.83514
   A16        1.94829  -0.00034   0.00000   0.00008   0.00008   1.94838
   A17        1.92654   0.00015   0.00000   0.00001   0.00001   1.92655
   A18        1.93583   0.00009   0.00000   0.00006   0.00006   1.93589
   A19        1.96916  -0.00016   0.00000   0.00020   0.00020   1.96936
   A20        1.91490   0.00011   0.00000   0.00003   0.00003   1.91493
   A21        1.90090  -0.00001   0.00000  -0.00003  -0.00003   1.90087
   A22        1.87831   0.00007   0.00000  -0.00008  -0.00008   1.87824
   A23        1.92445   0.00004   0.00000  -0.00007  -0.00007   1.92438
   A24        1.87371  -0.00004   0.00000  -0.00007  -0.00007   1.87364
   A25        1.99409  -0.00024   0.00000   0.00014   0.00014   1.99423
   A26        1.87883   0.00017   0.00000  -0.00007  -0.00007   1.87875
   A27        1.89203  -0.00005   0.00000   0.00000   0.00000   1.89203
   A28        1.90846   0.00005   0.00000  -0.00005  -0.00005   1.90840
   A29        1.91396   0.00010   0.00000   0.00001   0.00001   1.91397
   A30        1.87246  -0.00003   0.00000  -0.00004  -0.00004   1.87242
   A31        1.98569  -0.00007   0.00000  -0.00005  -0.00005   1.98564
   A32        1.88329   0.00001   0.00000   0.00004   0.00004   1.88332
   A33        1.89015   0.00000   0.00000  -0.00009  -0.00009   1.89006
   A34        1.91527   0.00003   0.00000   0.00007   0.00007   1.91534
   A35        1.89959   0.00004   0.00000  -0.00007  -0.00007   1.89952
   A36        1.88745   0.00000   0.00000   0.00010   0.00010   1.88755
   A37        2.03656   0.00019   0.00000  -0.00005  -0.00005   2.03651
   A38        2.11298  -0.00023   0.00000   0.00004   0.00004   2.11302
   A39        2.13034   0.00003   0.00000   0.00000   0.00000   2.13034
   A40        2.20564  -0.00087   0.00000  -0.00002  -0.00002   2.20562
   A41        2.05911   0.00018   0.00000   0.00003   0.00003   2.05914
   A42        2.01828   0.00070   0.00000  -0.00002  -0.00002   2.01826
   A43        1.94586   0.00015   0.00000   0.00018   0.00018   1.94604
   A44        1.91709   0.00000   0.00000   0.00006   0.00006   1.91715
   A45        1.91852  -0.00007   0.00000   0.00003   0.00003   1.91855
   A46        1.91823  -0.00016   0.00000   0.00007   0.00007   1.91831
   A47        1.89072   0.00007   0.00000  -0.00024  -0.00024   1.89048
   A48        1.87178   0.00001   0.00000  -0.00012  -0.00012   1.87166
   A49        1.96549   0.00011   0.00000   0.00000   0.00000   1.96549
   A50        1.92967  -0.00085   0.00000  -0.00013  -0.00013   1.92954
   A51        1.87485   0.00035   0.00000  -0.00011  -0.00011   1.87473
   A52        1.94346   0.00060   0.00000   0.00010   0.00010   1.94356
   A53        1.86701  -0.00022   0.00000   0.00017   0.00017   1.86719
   A54        1.87884   0.00004   0.00000  -0.00004  -0.00004   1.87880
   A55        1.93748   0.00000   0.00000  -0.00003  -0.00003   1.93745
   A56        1.90709  -0.00002   0.00000  -0.00007  -0.00007   1.90702
   A57        1.92133  -0.00002   0.00000   0.00003   0.00003   1.92135
   A58        1.91701   0.00001   0.00000   0.00001   0.00001   1.91703
   A59        1.91113   0.00001   0.00000  -0.00001  -0.00001   1.91112
   A60        1.86854   0.00001   0.00000   0.00008   0.00008   1.86862
   A61        1.94634  -0.00007   0.00000  -0.00010  -0.00010   1.94625
   A62        2.11377  -0.00010   0.00000   0.00009   0.00009   2.11386
   A63        2.22218   0.00017   0.00000   0.00001   0.00001   2.22219
   A64        1.94970   0.00008   0.00000   0.00006   0.00006   1.94976
   A65        1.89557  -0.00011   0.00000   0.00004   0.00004   1.89561
   A66        1.91788   0.00005   0.00000   0.00010   0.00010   1.91798
   A67        1.90966   0.00003   0.00000  -0.00001  -0.00001   1.90966
   A68        1.91592  -0.00009   0.00000  -0.00014  -0.00014   1.91578
   A69        1.87339   0.00004   0.00000  -0.00005  -0.00005   1.87334
   A70        2.10254   0.00008   0.00000  -0.00007  -0.00007   2.10247
   A71        2.09477  -0.00016   0.00000   0.00006   0.00006   2.09483
   A72        2.08583   0.00007   0.00000   0.00002   0.00002   2.08584
   A73        2.10760  -0.00019   0.00000  -0.00002  -0.00002   2.10758
   A74        2.09504   0.00016   0.00000   0.00002   0.00002   2.09506
   A75        2.08035   0.00003   0.00000  -0.00001  -0.00001   2.08034
   A76        1.93487  -0.00001   0.00000  -0.00002  -0.00002   1.93484
   A77        1.92225  -0.00001   0.00000  -0.00002  -0.00002   1.92223
   A78        1.93224  -0.00002   0.00000  -0.00002  -0.00002   1.93222
   A79        1.89216   0.00001   0.00000   0.00002   0.00002   1.89217
   A80        1.88990   0.00002   0.00000   0.00003   0.00003   1.88992
   A81        1.89124   0.00001   0.00000   0.00002   0.00002   1.89126
   A82        1.93183  -0.00005   0.00000  -0.00005  -0.00005   1.93178
   A83        1.92115  -0.00002   0.00000  -0.00003  -0.00003   1.92112
   A84        1.93496  -0.00003   0.00000  -0.00002  -0.00002   1.93494
   A85        1.89452   0.00002   0.00000   0.00001   0.00001   1.89454
   A86        1.88739   0.00005   0.00000   0.00008   0.00008   1.88746
   A87        1.89287   0.00003   0.00000   0.00001   0.00001   1.89288
   A88        2.10511  -0.00016   0.00000  -0.00003  -0.00003   2.10508
   A89        2.07748  -0.00001   0.00000  -0.00001  -0.00001   2.07747
   A90        2.10008   0.00017   0.00000   0.00004   0.00004   2.10012
   A91        2.09579  -0.00004   0.00000  -0.00001  -0.00001   2.09578
   A92        2.09490  -0.00004   0.00000  -0.00005  -0.00005   2.09485
   A93        2.09249   0.00008   0.00000   0.00006   0.00006   2.09255
   A94        2.10104   0.00006   0.00000  -0.00003  -0.00003   2.10101
   A95        2.09332  -0.00001   0.00000   0.00001   0.00001   2.09333
   A96        2.08883  -0.00005   0.00000   0.00001   0.00001   2.08884
   A97        2.10073  -0.00006   0.00000   0.00001   0.00001   2.10075
   A98        2.08798   0.00001   0.00000   0.00003   0.00003   2.08801
   A99        2.09447   0.00005   0.00000  -0.00004  -0.00004   2.09443
   A100       2.09529   0.00009   0.00000  -0.00011  -0.00011   2.09518
   A101       2.10711  -0.00019   0.00000   0.00010   0.00010   2.10720
   A102       2.08077   0.00011   0.00000   0.00002   0.00002   2.08079
   A103       2.10966  -0.00002   0.00000   0.00002   0.00002   2.10968
   A104       2.08891   0.00005   0.00000   0.00003   0.00003   2.08893
   A105       2.08456  -0.00003   0.00000  -0.00004  -0.00004   2.08452
   A106       2.08753   0.00003   0.00000  -0.00001  -0.00001   2.08752
   A107       2.10473  -0.00001   0.00000   0.00001   0.00001   2.10475
   A108       2.09091  -0.00002   0.00000   0.00000   0.00000   2.09091
   A109       2.09677  -0.00007   0.00000   0.00002   0.00002   2.09679
   A110       2.09327   0.00000   0.00000   0.00001   0.00001   2.09328
   A111       2.09315   0.00007   0.00000  -0.00003  -0.00003   2.09311
   A112       2.09675   0.00004   0.00000   0.00000   0.00000   2.09675
   A113       2.09222  -0.00002   0.00000  -0.00001  -0.00001   2.09222
   A114       2.09421  -0.00002   0.00000   0.00001   0.00001   2.09421
   A115       2.09072  -0.00001   0.00000   0.00000   0.00000   2.09072
   A116       2.09590   0.00000   0.00000   0.00000   0.00000   2.09591
   A117       2.09656   0.00000   0.00000   0.00000   0.00000   2.09656
   A118       2.04589   0.00024   0.00000  -0.00009  -0.00009   2.04581
   A119       2.09986  -0.00032   0.00000   0.00010   0.00010   2.09996
   A120       2.13712   0.00008   0.00000  -0.00001  -0.00001   2.13710
   A121       2.07918   0.00003   0.00000  -0.00002  -0.00002   2.07916
   A122       2.09699   0.00005   0.00000  -0.00001  -0.00001   2.09698
   A123       2.10699  -0.00008   0.00000   0.00003   0.00003   2.10702
   A124       2.06676  -0.00011   0.00000   0.00005   0.00005   2.06682
   A125       2.11120   0.00001   0.00000  -0.00005  -0.00005   2.11115
   A126       2.10517   0.00010   0.00000   0.00000   0.00000   2.10517
   A127       2.07654   0.00007   0.00000  -0.00004  -0.00004   2.07650
   A128       2.09607   0.00021   0.00000  -0.00006  -0.00006   2.09601
   A129       2.11057  -0.00029   0.00000   0.00010   0.00010   2.11067
   A130       2.14194   0.00006   0.00000  -0.00001  -0.00001   2.14193
   A131       2.03259   0.00000   0.00000  -0.00013  -0.00013   2.03246
   A132       2.10865  -0.00006   0.00000   0.00014   0.00014   2.10879
   A133       1.82347   0.00005   0.00000  -0.00009  -0.00009   1.82338
   A134       1.81975   0.00003   0.00000   0.00004   0.00004   1.81980
   A135       1.98976   0.00016   0.00000  -0.00015  -0.00015   1.98961
   A136       1.82265   0.00018   0.00000  -0.00004  -0.00004   1.82261
   A137       2.00319  -0.00026   0.00000   0.00009   0.00009   2.00327
   A138       1.98492  -0.00013   0.00000   0.00014   0.00014   1.98506
    D1        2.62412   0.00031   0.00001   0.00040   0.00041   2.62453
    D2       -0.65009   0.00003   0.00001   0.00056   0.00057  -0.64951
    D3        0.32088   0.00016   0.00001   0.00043   0.00044   0.32132
    D4       -2.95333  -0.00013   0.00001   0.00059   0.00060  -2.95272
    D5       -1.65838   0.00051   0.00001   0.00043   0.00044  -1.65795
    D6        1.35060   0.00022   0.00001   0.00059   0.00060   1.35120
    D7        1.16414   0.00003   0.00000  -0.00201  -0.00201   1.16213
    D8       -1.95148  -0.00012   0.00000  -0.00189  -0.00189  -1.95337
    D9       -2.94848   0.00008   0.00000  -0.00198  -0.00199  -2.95046
   D10        0.21909  -0.00007   0.00000  -0.00187  -0.00187   0.21722
   D11       -0.87510  -0.00004   0.00000  -0.00205  -0.00205  -0.87715
   D12        2.29247  -0.00019   0.00000  -0.00193  -0.00193   2.29054
   D13       -0.71749   0.00000   0.00000   0.00113   0.00113  -0.71636
   D14        1.41720  -0.00023   0.00000   0.00133   0.00133   1.41854
   D15       -2.80972  -0.00011   0.00000   0.00122   0.00123  -2.80849
   D16       -2.89882   0.00003   0.00000  -0.00079  -0.00079  -2.89962
   D17        0.28495  -0.00017   0.00000  -0.00085  -0.00085   0.28410
   D18       -0.75120   0.00005  -0.00001  -0.00074  -0.00075  -0.75195
   D19        2.47592   0.00003  -0.00001  -0.00056  -0.00057   2.47535
   D20       -0.91685   0.00012  -0.00001  -0.00187  -0.00188  -0.91873
   D21        2.23017  -0.00009  -0.00002  -0.00189  -0.00190   2.22826
   D22        2.34808   0.00038  -0.00002  -0.00204  -0.00206   2.34602
   D23       -0.78809   0.00017  -0.00002  -0.00206  -0.00208  -0.79017
   D24       -3.11000  -0.00020   0.00000   0.00014   0.00014  -3.10986
   D25        0.00502  -0.00006   0.00000   0.00002   0.00002   0.00504
   D26       -0.00404  -0.00002   0.00000  -0.00015  -0.00015  -0.00419
   D27        3.14014   0.00004   0.00000   0.00008   0.00008   3.14022
   D28        0.74473   0.00011   0.00000  -0.00086  -0.00086   0.74386
   D29       -1.34930   0.00005   0.00000  -0.00092  -0.00092  -1.35022
   D30        2.88763   0.00005   0.00000  -0.00084  -0.00084   2.88679
   D31       -1.33885   0.00002   0.00000  -0.00102  -0.00102  -1.33987
   D32        2.85031  -0.00004   0.00000  -0.00107  -0.00107   2.84924
   D33        0.80405  -0.00005   0.00000  -0.00099  -0.00100   0.80306
   D34        2.78277   0.00004   0.00000  -0.00115  -0.00116   2.78162
   D35        0.68874  -0.00002   0.00000  -0.00121  -0.00121   0.68754
   D36       -1.35751  -0.00003   0.00000  -0.00113  -0.00113  -1.35864
   D37        2.91216   0.00003   0.00000  -0.00201  -0.00202   2.91014
   D38        0.78908  -0.00001   0.00000  -0.00198  -0.00199   0.78709
   D39       -1.23115  -0.00004   0.00000  -0.00190  -0.00191  -1.23306
   D40       -1.23302   0.00005   0.00000  -0.00175  -0.00175  -1.23477
   D41        2.92708   0.00001   0.00000  -0.00172  -0.00172   2.92536
   D42        0.90685  -0.00002   0.00000  -0.00163  -0.00164   0.90521
   D43        0.92329   0.00007   0.00000  -0.00164  -0.00164   0.92165
   D44       -1.19979   0.00003   0.00000  -0.00161  -0.00161  -1.20140
   D45        3.06316   0.00000   0.00000  -0.00153  -0.00153   3.06163
   D46        0.79919  -0.00005   0.00000   0.00025   0.00026   0.79945
   D47        2.92869  -0.00005   0.00000   0.00034   0.00035   2.92903
   D48       -1.31526  -0.00005   0.00000   0.00043   0.00043  -1.31482
   D49       -1.31087  -0.00011   0.00000   0.00022   0.00023  -1.31064
   D50        0.81863  -0.00011   0.00000   0.00031   0.00032   0.81894
   D51        2.85787  -0.00011   0.00000   0.00040   0.00040   2.85827
   D52        2.80357   0.00015   0.00000   0.00007   0.00008   2.80365
   D53       -1.35012   0.00015   0.00000   0.00016   0.00017  -1.34995
   D54        0.68912   0.00015   0.00000   0.00025   0.00025   0.68938
   D55        2.84679  -0.00012   0.00000   0.00057   0.00056   2.84735
   D56       -0.38125  -0.00012   0.00000   0.00039   0.00039  -0.38086
   D57       -1.32145  -0.00003   0.00000   0.00068   0.00068  -1.32077
   D58        1.73370  -0.00003   0.00000   0.00050   0.00050   1.73420
   D59        0.71710  -0.00002   0.00000   0.00051   0.00051   0.71761
   D60       -2.51094  -0.00002   0.00000   0.00033   0.00033  -2.51061
   D61       -3.00136  -0.00023  -0.00001  -0.00115  -0.00116  -3.00252
   D62        1.15115  -0.00013  -0.00001  -0.00140  -0.00141   1.14974
   D63       -0.90442  -0.00010  -0.00001  -0.00131  -0.00132  -0.90574
   D64       -0.89467  -0.00012  -0.00001  -0.00118  -0.00119  -0.89586
   D65       -3.02534  -0.00003  -0.00001  -0.00144  -0.00145  -3.02679
   D66        1.20227   0.00001  -0.00001  -0.00135  -0.00136   1.20091
   D67        1.15393  -0.00007  -0.00001  -0.00125  -0.00126   1.15267
   D68       -0.97674   0.00003  -0.00001  -0.00151  -0.00152  -0.97825
   D69       -3.03231   0.00006  -0.00001  -0.00141  -0.00142  -3.03374
   D70       -3.13590   0.00000   0.00000   0.00060   0.00060  -3.13529
   D71       -1.01903   0.00000   0.00000   0.00055   0.00055  -1.01848
   D72        1.02830  -0.00001   0.00000   0.00062   0.00062   1.02892
   D73        1.03558   0.00002   0.00000   0.00053   0.00053   1.03611
   D74       -3.13074   0.00002   0.00000   0.00048   0.00048  -3.13026
   D75       -1.08341   0.00001   0.00000   0.00055   0.00055  -1.08286
   D76       -1.02672  -0.00002   0.00000   0.00041   0.00042  -1.02630
   D77        1.09015  -0.00002   0.00000   0.00036   0.00037   1.09051
   D78        3.13748  -0.00003   0.00000   0.00043   0.00044   3.13791
   D79       -0.12939  -0.00008   0.00000   0.00008   0.00009  -0.12930
   D80        2.99252   0.00002   0.00000  -0.00030  -0.00030   2.99223
   D81        3.10238  -0.00011   0.00000   0.00028   0.00028   3.10266
   D82       -0.05889   0.00000   0.00000  -0.00011  -0.00011  -0.05899
   D83        0.99390  -0.00005   0.00000   0.00024   0.00024   0.99414
   D84       -1.19258  -0.00026   0.00000   0.00020   0.00020  -1.19238
   D85        3.04508  -0.00004   0.00000   0.00038   0.00038   3.04546
   D86       -2.12842  -0.00015   0.00000   0.00061   0.00061  -2.12780
   D87        1.96829  -0.00036   0.00000   0.00058   0.00058   1.96886
   D88       -0.07723  -0.00014   0.00000   0.00075   0.00075  -0.07648
   D89        0.13210   0.00015   0.00000   0.00032   0.00032   0.13243
   D90       -2.96013  -0.00009   0.00000   0.00026   0.00026  -2.95988
   D91       -3.02706   0.00023   0.00000  -0.00002  -0.00002  -3.02709
   D92        0.16388  -0.00001   0.00000  -0.00009  -0.00009   0.16380
   D93       -1.95966  -0.00001   0.00000  -0.00239  -0.00239  -1.96205
   D94        1.20322   0.00002   0.00000  -0.00196  -0.00196   1.20126
   D95        0.17035  -0.00001   0.00000  -0.00214  -0.00214   0.16821
   D96       -2.94995   0.00001   0.00000  -0.00171  -0.00171  -2.95167
   D97        2.21029  -0.00005   0.00000  -0.00238  -0.00238   2.20791
   D98       -0.91002  -0.00003   0.00000  -0.00195  -0.00195  -0.91197
   D99        1.31893   0.00029   0.00001   0.00096   0.00096   1.31989
   D100      -2.85643   0.00030   0.00001   0.00101   0.00102  -2.85541
   D101      -0.81195   0.00032   0.00001   0.00103   0.00104  -0.81091
   D102      -2.78531  -0.00030   0.00001   0.00087   0.00088  -2.78443
   D103      -0.67748  -0.00028   0.00001   0.00093   0.00093  -0.67655
   D104       1.36700  -0.00027   0.00001   0.00095   0.00095   1.36795
   D105      -0.73688  -0.00006   0.00001   0.00099   0.00099  -0.73589
   D106       1.37094  -0.00004   0.00001   0.00104   0.00105   1.37199
   D107      -2.86776  -0.00003   0.00001   0.00106   0.00107  -2.86669
   D108       1.34941  -0.00042   0.00001   0.00060   0.00061   1.35002
   D109      -1.78234  -0.00023   0.00001   0.00065   0.00065  -1.78169
   D110      -0.84947  -0.00036   0.00001   0.00062   0.00062  -0.84885
   D111       2.30196  -0.00018   0.00001   0.00066   0.00067   2.30263
   D112      -2.89071  -0.00044   0.00001   0.00037   0.00038  -2.89033
   D113       0.26072  -0.00026   0.00001   0.00042   0.00043   0.26114
   D114      -1.04954   0.00000   0.00000  -0.00022  -0.00022  -1.04976
   D115       3.13954   0.00001   0.00000  -0.00021  -0.00021   3.13933
   D116       1.04828   0.00000   0.00000  -0.00021  -0.00021   1.04807
   D117       3.12262   0.00002   0.00000  -0.00012  -0.00012   3.12250
   D118       1.02852   0.00002   0.00000  -0.00011  -0.00011   1.02841
   D119      -1.06275   0.00002   0.00000  -0.00011  -0.00011  -1.06286
   D120       1.07541  -0.00001   0.00000  -0.00021  -0.00021   1.07520
   D121      -1.01868  -0.00001   0.00000  -0.00021  -0.00021  -1.01889
   D122      -3.10995  -0.00001   0.00000  -0.00021  -0.00021  -3.11016
   D123      -0.99205  -0.00006   0.00001   0.00039   0.00039  -0.99166
   D124      -3.08644  -0.00005   0.00001   0.00042   0.00042  -3.08601
   D125       1.10241  -0.00005   0.00001   0.00044   0.00045   1.10286
   D126      -3.09164   0.00000   0.00001   0.00031   0.00031  -3.09133
   D127       1.09716   0.00001   0.00001   0.00033   0.00034   1.09750
   D128      -0.99718   0.00001   0.00001   0.00036   0.00036  -0.99682
   D129       1.13996  -0.00001   0.00001   0.00045   0.00046   1.14041
   D130      -0.95443   0.00001   0.00001   0.00048   0.00048  -0.95395
   D131      -3.04877   0.00001   0.00001   0.00050   0.00051  -3.04826
   D132      -3.07648   0.00035   0.00000   0.00019   0.00019  -3.07629
   D133       0.03064   0.00009   0.00000   0.00009   0.00009   0.03073
   D134       0.05532   0.00016   0.00000   0.00014   0.00014   0.05546
   D135      -3.12074  -0.00009   0.00000   0.00004   0.00004  -3.12070
   D136       3.11923  -0.00017   0.00000  -0.00024  -0.00024   3.11899
   D137      -0.02031  -0.00016   0.00000  -0.00025  -0.00025  -0.02056
   D138      -0.01262   0.00001   0.00000  -0.00019  -0.00019  -0.01281
   D139       3.13103   0.00002   0.00000  -0.00021  -0.00021   3.13082
   D140      -3.11683   0.00003   0.00000   0.00054   0.00054  -3.11629
   D141       0.02835  -0.00001   0.00000   0.00041   0.00041   0.02876
   D142       0.00366   0.00000   0.00000   0.00012   0.00012   0.00378
   D143      -3.13435  -0.00004   0.00000  -0.00001  -0.00001  -3.13436
   D144       3.12024  -0.00002   0.00000  -0.00043  -0.00043   3.11981
   D145      -0.02166  -0.00001   0.00000  -0.00033  -0.00033  -0.02199
   D146      -0.00040   0.00001   0.00000  -0.00001  -0.00001  -0.00041
   D147       3.14089   0.00002   0.00000   0.00009   0.00009   3.14098
   D148       3.08491  -0.00044   0.00000  -0.00004  -0.00004   3.08486
   D149      -0.06203  -0.00024   0.00000  -0.00002  -0.00002  -0.06205
   D150      -0.02177  -0.00018   0.00000   0.00006   0.00006  -0.02171
   D151       3.11448   0.00003   0.00000   0.00008   0.00008   3.11456
   D152      -0.02313  -0.00012   0.00000   0.00011   0.00011  -0.02301
   D153       3.12989  -0.00003   0.00000   0.00018   0.00018   3.13006
   D154       3.11641  -0.00013   0.00000   0.00013   0.00013   3.11654
   D155      -0.01376  -0.00003   0.00000   0.00019   0.00020  -0.01357
   D156      -0.00386  -0.00001   0.00000  -0.00011  -0.00012  -0.00398
   D157       3.13699  -0.00003   0.00000  -0.00023  -0.00023   3.13676
   D158       3.13415   0.00003   0.00000   0.00002   0.00001   3.13417
   D159      -0.00817   0.00001   0.00000  -0.00010  -0.00010  -0.00828
   D160      -0.00266  -0.00001   0.00000  -0.00011  -0.00011  -0.00277
   D161       3.13951   0.00001   0.00000   0.00001   0.00001   3.13952
   D162       3.13923  -0.00002   0.00000  -0.00021  -0.00021   3.13903
   D163      -0.00178   0.00000   0.00000  -0.00008  -0.00008  -0.00186
   D164      -3.12088   0.00034   0.00000  -0.00003  -0.00003  -3.12091
   D165       0.02408   0.00023   0.00000  -0.00018  -0.00018   0.02390
   D166       0.02609   0.00013   0.00000  -0.00005  -0.00005   0.02604
   D167      -3.11214   0.00002   0.00000  -0.00020  -0.00020  -3.11233
   D168       0.01609   0.00005   0.00000   0.00001   0.00001   0.01610
   D169      -3.12884   0.00016   0.00000   0.00015   0.00015  -3.12869
   D170      -3.13689  -0.00005   0.00000  -0.00006  -0.00006  -3.13695
   D171       0.00136   0.00006   0.00000   0.00009   0.00009   0.00145
   D172       0.00078   0.00001   0.00000   0.00000   0.00000   0.00077
   D173      -3.14099   0.00000   0.00000  -0.00010  -0.00010  -3.14109
   D174      -3.14008   0.00002   0.00000   0.00011   0.00011  -3.13997
   D175       0.00134   0.00001   0.00000   0.00002   0.00002   0.00135
   D176       0.00247   0.00000   0.00000   0.00011   0.00011   0.00259
   D177      -3.13894   0.00001   0.00000   0.00021   0.00021  -3.13873
   D178      -3.13970  -0.00002   0.00000  -0.00001  -0.00001  -3.13970
   D179       0.00207   0.00000   0.00000   0.00009   0.00009   0.00216
   D180       3.11103   0.00024   0.00000   0.00002   0.00002   3.11105
   D181      -0.03743   0.00016   0.00000   0.00000   0.00000  -0.03743
   D182      -0.00319   0.00008   0.00000   0.00015   0.00015  -0.00304
   D183       3.13153   0.00000   0.00000   0.00013   0.00013   3.13166
   D184       0.00027  -0.00003   0.00000  -0.00018  -0.00018   0.00009
   D185       3.13119  -0.00009   0.00000  -0.00011  -0.00012   3.13107
   D186      -3.13441   0.00006   0.00000  -0.00016  -0.00016  -3.13458
   D187      -0.00349   0.00000   0.00000  -0.00010  -0.00010  -0.00359
   D188       0.00065  -0.00005   0.00000   0.00006   0.00006   0.00071
   D189       3.13837  -0.00008   0.00000   0.00078   0.00079   3.13916
   D190      -3.13031   0.00001   0.00000   0.00000   0.00000  -3.13031
   D191       0.00742  -0.00002   0.00001   0.00072   0.00072   0.00814
   D192       0.00126   0.00008   0.00000   0.00011   0.00011   0.00137
   D193       3.14016   0.00002   0.00000  -0.00013  -0.00013   3.14002
   D194      -3.13643   0.00011   0.00000  -0.00062  -0.00062  -3.13705
   D195       0.00246   0.00005   0.00000  -0.00086  -0.00087   0.00160
   D196       1.22043   0.00009   0.00005   0.03009   0.03014   1.25057
   D197      -2.96033   0.00008   0.00005   0.02991   0.02996  -2.93038
   D198      -0.86287   0.00003   0.00005   0.03003   0.03008  -0.83279
   D199      -1.92510   0.00006   0.00005   0.03083   0.03088  -1.89423
   D200       0.17731   0.00005   0.00005   0.03065   0.03070   0.20801
   D201       2.27478   0.00000   0.00005   0.03077   0.03082   2.30560
         Item               Value     Threshold  Converged?
 Maximum Force            0.000869     0.000450     NO 
 RMS     Force            0.000151     0.000300     YES
 Maximum Displacement     0.074309     0.001800     NO 
 RMS     Displacement     0.006842     0.001200     NO 
 Predicted change in Energy=-7.952342D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.633558   -2.734236   -1.366285
      2          9           0       -6.935172    1.354405   -1.170816
      3          9           0       -7.104191    0.436245    0.788586
      4          9           0       -5.825681    2.167993    0.506392
      5          8           0        4.292284    1.355745    0.476635
      6          8           0        2.315171   -1.653767   -1.666830
      7          8           0        4.937649   -0.050228    1.984023
      8          8           0       -2.126522   -3.640586   -2.312749
      9          8           0       -0.549495   -1.929574   -1.786633
     10          7           0       -1.365873   -3.469110    0.034135
     11          7           0       -4.007132   -2.120673   -0.335579
     12          6           0        3.314925    1.768490   -0.499832
     13          6           0        3.032740    0.670408   -1.524865
     14          6           0        2.048982    2.152519    0.282040
     15          6           0        3.928773    2.997365   -1.187477
     16          6           0        2.908970   -0.680829   -0.906233
     17          6           0        3.445828   -0.969912    0.305944
     18          6           0        1.019136    2.908079   -0.532929
     19          6           0        3.340639   -2.274229    1.036275
     20          6           0        5.380788    2.817477   -1.575731
     21          6           0        4.232398    0.074953    0.979298
     22          6           0        3.871006   -3.450167    0.217895
     23          6           0        1.927538   -2.514145    1.486644
     24          6           0       -0.090241    3.414480    0.323198
     25          6           0        5.921610    4.060073   -2.235767
     26          6           0        5.377698   -3.469688    0.181465
     27          6           0        0.958709   -2.946568    0.578435
     28          6           0        1.571071   -2.293183    2.821568
     29          6           0       -1.383588    2.897248    0.197927
     30          6           0        0.149643    4.438196    1.249041
     31          6           0       -0.383366   -3.097254    0.978817
     32          6           0        0.254399   -2.489467    3.234737
     33          6           0       -0.727712   -2.879106    2.329083
     34          6           0       -2.422469    3.397976    0.982165
     35          6           0       -0.888209    4.934640    2.034590
     36          6           0       -2.176980    4.416518    1.901644
     37          6           0       -2.925829   -1.618243   -0.980848
     38          6           0       -2.836186   -0.270794   -1.363732
     39          6           0       -3.900223    0.591700   -1.075282
     40          6           0       -5.013049    0.074366   -0.415084
     41          6           0       -5.025051   -1.293708   -0.062810
     42          6           0       -6.190642    0.979230   -0.079664
     43          1           0        3.871120    0.626273   -2.274657
     44          1           0        2.095333    0.928444   -2.085684
     45          1           0        2.366796    2.782615    1.156624
     46          1           0        1.590141    1.215912    0.695321
     47          1           0        3.317589    3.222832   -2.100571
     48          1           0        3.846484    3.870276   -0.487592
     49          1           0        0.607548    2.242781   -1.338174
     50          1           0        1.502533    3.786947   -1.041487
     51          1           0        3.988911   -2.197083    1.964087
     52          1           0        5.983118    2.580495   -0.657942
     53          1           0        5.487764    1.945979   -2.273727
     54          1           0        3.496555   -4.403511    0.676533
     55          1           0        3.466806   -3.400841   -0.827543
     56          1           0        5.346557    4.300472   -3.162624
     57          1           0        6.993127    3.912416   -2.513757
     58          1           0        5.854712    4.935235   -1.544977
     59          1           0        1.532942   -1.272806   -2.105637
     60          1           0        5.774994   -2.507746   -0.223888
     61          1           0        5.734575   -4.303928   -0.469589
     62          1           0        5.798579   -3.615745    1.205889
     63          1           0        1.253020   -3.137643   -0.468500
     64          1           0        2.330406   -1.961940    3.547115
     65          1           0       -1.584483    2.087815   -0.521010
     66          1           0        1.164741    4.850099    1.353983
     67          1           0       -0.016633   -2.324254    4.288831
     68          1           0       -1.764027   -3.017197    2.672054
     69          1           0       -3.439354    2.988340    0.874257
     70          1           0       -0.690412    5.737240    2.760439
     71          1           0       -2.996706    4.810422    2.519962
     72          1           0       -1.975201   -4.185339    0.365449
     73          1           0       -1.934095    0.099863   -1.879048
     74          1           0       -3.857665    1.657330   -1.353314
     75          1           0       -5.892953   -1.736561    0.463756
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0982152      0.0538136      0.0412842
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2844.2675434527 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440915904015     A.U. after   13 cycles
             Convg  =    0.4078D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000300458    0.000138720   -0.000373870
      2        9           0.000120460   -0.000073443   -0.000064220
      3        9          -0.000048590    0.000218079   -0.000001744
      4        9          -0.000073621    0.000067448   -0.000045391
      5        8          -0.000087627    0.000030041   -0.000071569
      6        8           0.000045039    0.000112483    0.000243813
      7        8           0.000019721   -0.000144375   -0.000058390
      8        8          -0.000209898   -0.000132857    0.000216545
      9        8           0.000382514   -0.000009702    0.000076458
     10        7          -0.000223710    0.000213674    0.000066452
     11        7           0.000034590   -0.000096308   -0.000037849
     12        6          -0.000029598   -0.000024240    0.000088982
     13        6          -0.000009645   -0.000033731    0.000028182
     14        6           0.000005208   -0.000103000   -0.000104475
     15        6           0.000136137    0.000091750    0.000048360
     16        6           0.000084882    0.000140515    0.000056430
     17        6          -0.000126360   -0.000384993   -0.000116935
     18        6          -0.000246096    0.000009234   -0.000082913
     19        6          -0.000183583    0.000622089    0.000123351
     20        6           0.000058407    0.000051743    0.000001271
     21        6           0.000108534    0.000120454   -0.000084850
     22        6          -0.000159527   -0.000132659    0.000020842
     23        6           0.000096298   -0.000268659   -0.000094691
     24        6           0.000111879    0.000051561    0.000064428
     25        6          -0.000043942   -0.000042266   -0.000037864
     26        6          -0.000036294    0.000003280   -0.000015025
     27        6           0.000069702   -0.000219845   -0.000119902
     28        6          -0.000047249    0.000104526    0.000145874
     29        6          -0.000089977    0.000090122    0.000013516
     30        6          -0.000045134    0.000000934   -0.000007270
     31        6           0.000183740   -0.000240231    0.000150243
     32        6          -0.000031363   -0.000071381   -0.000015584
     33        6           0.000117251    0.000167721   -0.000182522
     34        6           0.000145167   -0.000022454   -0.000009059
     35        6          -0.000019394    0.000036909    0.000000934
     36        6           0.000033404   -0.000041166    0.000018968
     37        6           0.000220872   -0.000095752    0.000121778
     38        6          -0.000038560    0.000145040    0.000087434
     39        6           0.000183393    0.000046072    0.000154459
     40        6          -0.000344777   -0.000174766   -0.000103830
     41        6           0.000051859    0.000096543   -0.000029838
     42        6          -0.000018155    0.000070299    0.000105277
     43        1           0.000045351   -0.000037781    0.000007605
     44        1          -0.000022459   -0.000001679   -0.000015033
     45        1           0.000008912   -0.000022030   -0.000022915
     46        1          -0.000003173    0.000061217   -0.000002557
     47        1           0.000002399    0.000024891    0.000034947
     48        1           0.000003305   -0.000058958    0.000064111
     49        1           0.000009233   -0.000028356   -0.000004528
     50        1           0.000093635    0.000104869    0.000063261
     51        1           0.000046233   -0.000027352   -0.000101074
     52        1           0.000005326   -0.000021758    0.000015072
     53        1           0.000009074   -0.000024045    0.000024843
     54        1           0.000029610   -0.000024876    0.000085974
     55        1          -0.000054977    0.000029707    0.000000487
     56        1           0.000006180    0.000003346    0.000014892
     57        1           0.000015678    0.000001933   -0.000002367
     58        1           0.000004291    0.000015650    0.000006685
     59        1           0.000010205   -0.000064440   -0.000080548
     60        1           0.000055677    0.000005954   -0.000028925
     61        1           0.000020353   -0.000002418    0.000010098
     62        1           0.000021152   -0.000027809   -0.000003552
     63        1          -0.000059239    0.000141895   -0.000079722
     64        1          -0.000024401    0.000007707   -0.000044394
     65        1           0.000016043   -0.000035727   -0.000039436
     66        1          -0.000017417    0.000005097   -0.000022681
     67        1           0.000048879    0.000031860    0.000010612
     68        1           0.000000278    0.000027066    0.000007801
     69        1           0.000021481    0.000014916   -0.000051231
     70        1          -0.000010507   -0.000019334    0.000001628
     71        1           0.000006872   -0.000009420    0.000009342
     72        1           0.000082226   -0.000219345    0.000052717
     73        1           0.000008209   -0.000058241   -0.000059456
     74        1          -0.000127398   -0.000059241    0.000008670
     75        1          -0.000046530   -0.000050706   -0.000036126
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000622089 RMS     0.000109794

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000980452 RMS     0.000179811
 Search for a local minimum.
 Step number  53 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   49   50   48   51
                                                     52   53
 DE= -7.11D-06 DEPred=-7.95D-06 R= 8.95D-01
 SS=  1.41D+00  RLast= 7.55D-02 DXNew= 1.2685D-01 2.2665D-01
 Trust test= 8.95D-01 RLast= 7.55D-02 DXMaxT set to 1.27D-01
 Use linear search instead of GDIIS.
 Linear search step of   0.151 exceeds DXMaxT=   0.127 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.01367603 RMS(Int)=  0.00029300
 Iteration  2 RMS(Cart)=  0.00031192 RMS(Int)=  0.00000018
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64580  -0.00033   0.00000   0.00000   0.00000   2.64581
    R2        2.67205  -0.00038   0.00007   0.00000   0.00007   2.67212
    R3        3.03115  -0.00002   0.00009   0.00000   0.00009   3.03124
    R4        3.30781  -0.00004  -0.00008   0.00000  -0.00008   3.30774
    R5        2.59498   0.00013   0.00006   0.00000   0.00006   2.59504
    R6        2.59331  -0.00005   0.00003   0.00000   0.00003   2.59334
    R7        2.59782  -0.00001  -0.00009   0.00000  -0.00009   2.59773
    R8        2.72480   0.00010  -0.00007   0.00000  -0.00008   2.72472
    R9        2.60254   0.00001  -0.00011   0.00000  -0.00011   2.60242
   R10        2.58948  -0.00002  -0.00007   0.00000  -0.00007   2.58941
   R11        1.84145   0.00009   0.00001   0.00000   0.00001   1.84147
   R12        2.33174  -0.00010   0.00000   0.00000   0.00000   2.33174
   R13        2.66982  -0.00035   0.00002   0.00000   0.00002   2.66983
   R14        1.88408   0.00003  -0.00009   0.00000  -0.00009   1.88399
   R15        2.56197  -0.00013  -0.00002   0.00000  -0.00002   2.56195
   R16        2.53141  -0.00015   0.00011   0.00000   0.00011   2.53152
   R17        2.88832  -0.00013  -0.00004   0.00000  -0.00004   2.88827
   R18        2.90392  -0.00014   0.00040   0.00000   0.00040   2.90432
   R19        2.90293  -0.00025  -0.00026   0.00000  -0.00026   2.90267
   R20        2.81808  -0.00013  -0.00006   0.00000  -0.00006   2.81802
   R21        2.12711  -0.00005   0.00002   0.00000   0.00002   2.12713
   R22        2.12107  -0.00001   0.00008   0.00000   0.00008   2.12115
   R23        2.86319  -0.00009   0.00015   0.00000   0.00015   2.86333
   R24        2.12367  -0.00001   0.00007   0.00000   0.00007   2.12374
   R25        2.12001   0.00003   0.00001   0.00000   0.00001   2.12002
   R26        2.86058  -0.00006  -0.00015   0.00000  -0.00015   2.86042
   R27        2.11963  -0.00004   0.00003   0.00000   0.00003   2.11966
   R28        2.12002   0.00008   0.00003   0.00000   0.00003   2.12005
   R29        2.56416  -0.00029  -0.00020   0.00000  -0.00020   2.56396
   R30        2.83187  -0.00002  -0.00012   0.00000  -0.00012   2.83176
   R31        2.77979  -0.00020  -0.00029   0.00000  -0.00029   2.77950
   R32        2.81570   0.00001   0.00014   0.00000   0.00014   2.81584
   R33        2.12159   0.00000   0.00006   0.00000   0.00006   2.12164
   R34        2.12518  -0.00015   0.00000   0.00000   0.00000   2.12518
   R35        2.88693  -0.00018   0.00002   0.00000   0.00002   2.88695
   R36        2.83915   0.00009  -0.00003   0.00000  -0.00003   2.83912
   R37        2.14386  -0.00011  -0.00005   0.00000  -0.00005   2.14380
   R38        2.84853   0.00003  -0.00004   0.00000  -0.00004   2.84849
   R39        2.12231   0.00000  -0.00002   0.00000  -0.00002   2.12228
   R40        2.11965  -0.00003  -0.00001   0.00000  -0.00001   2.11965
   R41        2.84831  -0.00006  -0.00003   0.00000  -0.00003   2.84827
   R42        2.12073   0.00005   0.00012   0.00000   0.00012   2.12085
   R43        2.12016  -0.00002   0.00007   0.00000   0.00007   2.12023
   R44        2.63917   0.00005  -0.00004   0.00000  -0.00004   2.63913
   R45        2.64421   0.00005  -0.00011   0.00000  -0.00011   2.64410
   R46        2.64289   0.00000   0.00010   0.00000   0.00010   2.64299
   R47        2.64745  -0.00002   0.00000   0.00000   0.00000   2.64745
   R48        2.11070  -0.00001   0.00000   0.00000   0.00000   2.11070
   R49        2.11044  -0.00001   0.00000   0.00000   0.00000   2.11044
   R50        2.11073  -0.00001   0.00000   0.00000   0.00000   2.11072
   R51        2.11065  -0.00003  -0.00001   0.00000  -0.00001   2.11064
   R52        2.11040   0.00000   0.00001   0.00000   0.00001   2.11041
   R53        2.11102  -0.00002  -0.00003   0.00000  -0.00003   2.11099
   R54        2.66189   0.00004   0.00009   0.00000   0.00009   2.66198
   R55        2.08659   0.00013   0.00001   0.00000   0.00001   2.08659
   R56        2.63402  -0.00001  -0.00009   0.00000  -0.00009   2.63394
   R57        2.08104  -0.00001  -0.00003   0.00000  -0.00003   2.08101
   R58        2.63549   0.00002   0.00003   0.00000   0.00003   2.63552
   R59        2.08077   0.00001  -0.00007   0.00000  -0.00007   2.08070
   R60        2.63255   0.00007   0.00000   0.00000   0.00000   2.63255
   R61        2.07964   0.00002   0.00001   0.00000   0.00001   2.07966
   R62        2.66537  -0.00020  -0.00019   0.00000  -0.00019   2.66518
   R63        2.62976  -0.00003   0.00003   0.00000   0.00003   2.62979
   R64        2.08030   0.00000  -0.00002   0.00000  -0.00002   2.08029
   R65        2.07925  -0.00001   0.00001   0.00000   0.00001   2.07926
   R66        2.63421   0.00006  -0.00001   0.00000  -0.00001   2.63420
   R67        2.08170   0.00002  -0.00005   0.00000  -0.00005   2.08166
   R68        2.63686   0.00013  -0.00004   0.00000  -0.00004   2.63683
   R69        2.07883   0.00002   0.00002   0.00000   0.00002   2.07884
   R70        2.07821   0.00001   0.00000   0.00000   0.00000   2.07821
   R71        2.65253  -0.00001   0.00012   0.00000   0.00012   2.65265
   R72        2.64513  -0.00008  -0.00005   0.00000  -0.00005   2.64507
   R73        2.08445   0.00001   0.00003   0.00000   0.00003   2.08448
   R74        2.63336  -0.00026   0.00009   0.00000   0.00009   2.63345
   R75        2.08272   0.00011  -0.00002   0.00000  -0.00002   2.08270
   R76        2.66971   0.00001   0.00004   0.00000   0.00004   2.66975
   R77        2.87711  -0.00027   0.00011   0.00000   0.00011   2.87722
   R78        2.09295  -0.00005   0.00003   0.00000   0.00003   2.09298
    A1        2.02346  -0.00007  -0.00001   0.00000  -0.00001   2.02346
    A2        1.93090   0.00017   0.00006   0.00000   0.00006   1.93097
    A3        1.87721   0.00043   0.00004   0.00000   0.00004   1.87725
    A4        1.97395   0.00013  -0.00013   0.00000  -0.00013   1.97382
    A5        1.84279  -0.00015   0.00006   0.00000   0.00006   1.84285
    A6        1.79574  -0.00058  -0.00002   0.00000  -0.00002   1.79572
    A7        2.07591  -0.00006   0.00037   0.00000   0.00037   2.07629
    A8        1.89676  -0.00002  -0.00019   0.00000  -0.00019   1.89657
    A9        2.18861  -0.00071  -0.00062   0.00000  -0.00062   2.18799
   A10        2.11444   0.00032   0.00056   0.00000   0.00056   2.11500
   A11        1.97349   0.00036   0.00010   0.00000   0.00010   1.97358
   A12        2.06485  -0.00017   0.00006   0.00000   0.00006   2.06491
   A13        1.95374   0.00009   0.00038   0.00000   0.00038   1.95412
   A14        1.86019   0.00026  -0.00004   0.00000  -0.00004   1.86015
   A15        1.83514  -0.00018  -0.00066   0.00000  -0.00066   1.83448
   A16        1.94838  -0.00046   0.00016   0.00000   0.00017   1.94854
   A17        1.92655   0.00018   0.00001   0.00000   0.00001   1.92656
   A18        1.93589   0.00012   0.00011   0.00000   0.00011   1.93600
   A19        1.96936  -0.00019   0.00040   0.00000   0.00040   1.96975
   A20        1.91493   0.00014   0.00007   0.00000   0.00007   1.91500
   A21        1.90087  -0.00003  -0.00005   0.00000  -0.00005   1.90082
   A22        1.87824   0.00009  -0.00016   0.00000  -0.00016   1.87808
   A23        1.92438   0.00004  -0.00014   0.00000  -0.00014   1.92424
   A24        1.87364  -0.00004  -0.00014   0.00000  -0.00014   1.87350
   A25        1.99423  -0.00037   0.00028   0.00000   0.00028   1.99452
   A26        1.87875   0.00024  -0.00014   0.00000  -0.00014   1.87861
   A27        1.89203  -0.00004  -0.00001   0.00000  -0.00001   1.89202
   A28        1.90840   0.00010  -0.00011   0.00000  -0.00011   1.90829
   A29        1.91397   0.00013   0.00003   0.00000   0.00003   1.91400
   A30        1.87242  -0.00005  -0.00007   0.00000  -0.00007   1.87235
   A31        1.98564  -0.00004  -0.00009   0.00000  -0.00009   1.98555
   A32        1.88332   0.00000   0.00008   0.00000   0.00008   1.88340
   A33        1.89006  -0.00001  -0.00017   0.00000  -0.00017   1.88989
   A34        1.91534   0.00002   0.00014   0.00000   0.00014   1.91548
   A35        1.89952   0.00004  -0.00013   0.00000  -0.00013   1.89938
   A36        1.88755   0.00000   0.00019   0.00000   0.00019   1.88774
   A37        2.03651   0.00017  -0.00011   0.00000  -0.00011   2.03640
   A38        2.11302  -0.00024   0.00008   0.00000   0.00008   2.11310
   A39        2.13034   0.00007   0.00000   0.00000   0.00000   2.13034
   A40        2.20562  -0.00098  -0.00004   0.00000  -0.00004   2.20558
   A41        2.05914   0.00017   0.00007   0.00000   0.00007   2.05921
   A42        2.01826   0.00081  -0.00003   0.00000  -0.00003   2.01823
   A43        1.94604   0.00021   0.00036   0.00000   0.00036   1.94640
   A44        1.91715  -0.00002   0.00012   0.00000   0.00012   1.91727
   A45        1.91855  -0.00010   0.00005   0.00000   0.00005   1.91860
   A46        1.91831  -0.00020   0.00014   0.00000   0.00014   1.91845
   A47        1.89048   0.00009  -0.00047   0.00000  -0.00047   1.89001
   A48        1.87166   0.00002  -0.00024   0.00000  -0.00024   1.87142
   A49        1.96549   0.00010   0.00000   0.00000   0.00000   1.96550
   A50        1.92954  -0.00097  -0.00025   0.00000  -0.00025   1.92929
   A51        1.87473   0.00042  -0.00023   0.00000  -0.00023   1.87450
   A52        1.94356   0.00071   0.00020   0.00000   0.00020   1.94376
   A53        1.86719  -0.00026   0.00035   0.00000   0.00035   1.86753
   A54        1.87880   0.00001  -0.00007   0.00000  -0.00007   1.87873
   A55        1.93745   0.00000  -0.00006   0.00000  -0.00006   1.93739
   A56        1.90702  -0.00001  -0.00014   0.00000  -0.00014   1.90688
   A57        1.92135  -0.00002   0.00005   0.00000   0.00005   1.92140
   A58        1.91703   0.00000   0.00003   0.00000   0.00003   1.91705
   A59        1.91112   0.00001  -0.00003   0.00000  -0.00003   1.91109
   A60        1.86862   0.00001   0.00016   0.00000   0.00016   1.86877
   A61        1.94625  -0.00003  -0.00019   0.00000  -0.00019   1.94605
   A62        2.11386  -0.00015   0.00019   0.00000   0.00019   2.11405
   A63        2.22219   0.00019   0.00001   0.00000   0.00001   2.22220
   A64        1.94976   0.00007   0.00011   0.00000   0.00011   1.94987
   A65        1.89561  -0.00010   0.00008   0.00000   0.00008   1.89569
   A66        1.91798   0.00004   0.00019   0.00000   0.00019   1.91817
   A67        1.90966   0.00003  -0.00001   0.00000  -0.00001   1.90964
   A68        1.91578  -0.00008  -0.00028   0.00000  -0.00028   1.91550
   A69        1.87334   0.00003  -0.00009   0.00000  -0.00009   1.87325
   A70        2.10247   0.00016  -0.00015   0.00000  -0.00015   2.10233
   A71        2.09483  -0.00024   0.00011   0.00000   0.00011   2.09494
   A72        2.08584   0.00008   0.00003   0.00000   0.00003   2.08588
   A73        2.10758  -0.00026  -0.00004   0.00000  -0.00004   2.10754
   A74        2.09506   0.00022   0.00004   0.00000   0.00004   2.09510
   A75        2.08034   0.00004  -0.00002   0.00000  -0.00002   2.08033
   A76        1.93484  -0.00001  -0.00005   0.00000  -0.00005   1.93480
   A77        1.92223  -0.00001  -0.00004   0.00000  -0.00004   1.92219
   A78        1.93222  -0.00001  -0.00004   0.00000  -0.00004   1.93218
   A79        1.89217   0.00001   0.00004   0.00000   0.00004   1.89221
   A80        1.88992   0.00001   0.00006   0.00000   0.00006   1.88998
   A81        1.89126   0.00001   0.00004   0.00000   0.00004   1.89130
   A82        1.93178  -0.00004  -0.00010   0.00000  -0.00010   1.93168
   A83        1.92112  -0.00002  -0.00005   0.00000  -0.00005   1.92107
   A84        1.93494  -0.00003  -0.00005   0.00000  -0.00005   1.93489
   A85        1.89454   0.00002   0.00003   0.00000   0.00003   1.89457
   A86        1.88746   0.00004   0.00016   0.00000   0.00016   1.88762
   A87        1.89288   0.00002   0.00002   0.00000   0.00002   1.89290
   A88        2.10508  -0.00020  -0.00006   0.00000  -0.00006   2.10502
   A89        2.07747   0.00001  -0.00002   0.00000  -0.00002   2.07745
   A90        2.10012   0.00018   0.00008   0.00000   0.00008   2.10019
   A91        2.09578  -0.00003  -0.00002   0.00000  -0.00002   2.09577
   A92        2.09485  -0.00004  -0.00010   0.00000  -0.00010   2.09475
   A93        2.09255   0.00006   0.00012   0.00000   0.00012   2.09267
   A94        2.10101   0.00008  -0.00005   0.00000  -0.00005   2.10096
   A95        2.09333  -0.00002   0.00003   0.00000   0.00003   2.09336
   A96        2.08884  -0.00006   0.00003   0.00000   0.00003   2.08887
   A97        2.10075  -0.00008   0.00003   0.00000   0.00003   2.10077
   A98        2.08801   0.00002   0.00005   0.00000   0.00005   2.08806
   A99        2.09443   0.00006  -0.00008   0.00000  -0.00008   2.09436
   A100       2.09518   0.00013  -0.00022   0.00000  -0.00022   2.09496
   A101       2.10720  -0.00026   0.00019   0.00000   0.00019   2.10739
   A102       2.08079   0.00013   0.00003   0.00000   0.00003   2.08082
   A103       2.10968  -0.00004   0.00004   0.00000   0.00004   2.10971
   A104       2.08893   0.00006   0.00005   0.00000   0.00005   2.08899
   A105       2.08452  -0.00002  -0.00009   0.00000  -0.00009   2.08443
   A106       2.08752   0.00004  -0.00003   0.00000  -0.00003   2.08749
   A107       2.10475  -0.00002   0.00003   0.00000   0.00003   2.10478
   A108       2.09091  -0.00002   0.00000   0.00000   0.00000   2.09091
   A109       2.09679  -0.00008   0.00004   0.00000   0.00004   2.09683
   A110       2.09328  -0.00001   0.00002   0.00000   0.00002   2.09331
   A111       2.09311   0.00009  -0.00006   0.00000  -0.00006   2.09305
   A112       2.09675   0.00004   0.00000   0.00000   0.00000   2.09675
   A113       2.09222  -0.00002  -0.00001   0.00000  -0.00001   2.09221
   A114       2.09421  -0.00002   0.00001   0.00000   0.00001   2.09423
   A115       2.09072  -0.00001   0.00000   0.00000   0.00000   2.09072
   A116       2.09591   0.00000   0.00000   0.00000   0.00000   2.09591
   A117       2.09656   0.00000   0.00000   0.00000   0.00000   2.09656
   A118       2.04581   0.00030  -0.00017   0.00000  -0.00017   2.04563
   A119       2.09996  -0.00039   0.00020   0.00000   0.00020   2.10016
   A120       2.13710   0.00009  -0.00003   0.00000  -0.00003   2.13708
   A121       2.07916   0.00004  -0.00004   0.00000  -0.00004   2.07912
   A122       2.09698   0.00004  -0.00002   0.00000  -0.00002   2.09696
   A123       2.10702  -0.00009   0.00006   0.00000   0.00006   2.10708
   A124       2.06682  -0.00014   0.00011   0.00000   0.00011   2.06692
   A125       2.11115   0.00002  -0.00010   0.00000  -0.00010   2.11104
   A126       2.10517   0.00012   0.00000   0.00000   0.00000   2.10517
   A127       2.07650   0.00010  -0.00007   0.00000  -0.00007   2.07643
   A128       2.09601   0.00031  -0.00012   0.00000  -0.00012   2.09589
   A129       2.11067  -0.00041   0.00020   0.00000   0.00020   2.11087
   A130       2.14193   0.00008  -0.00002   0.00000  -0.00002   2.14191
   A131       2.03246   0.00002  -0.00026   0.00000  -0.00026   2.03220
   A132       2.10879  -0.00010   0.00028   0.00000   0.00028   2.10907
   A133       1.82338   0.00008  -0.00019   0.00000  -0.00019   1.82319
   A134       1.81980   0.00004   0.00009   0.00000   0.00009   1.81989
   A135       1.98961   0.00020  -0.00030   0.00000  -0.00030   1.98931
   A136       1.82261   0.00023  -0.00008   0.00000  -0.00008   1.82252
   A137       2.00327  -0.00039   0.00017   0.00000   0.00017   2.00344
   A138       1.98506  -0.00011   0.00029   0.00000   0.00029   1.98535
    D1        2.62453   0.00037   0.00081   0.00000   0.00081   2.62534
    D2       -0.64951   0.00003   0.00114   0.00000   0.00114  -0.64837
    D3        0.32132   0.00020   0.00088   0.00000   0.00088   0.32219
    D4       -2.95272  -0.00013   0.00121   0.00000   0.00121  -2.95152
    D5       -1.65795   0.00064   0.00087   0.00000   0.00087  -1.65708
    D6        1.35120   0.00031   0.00120   0.00000   0.00120   1.35240
    D7        1.16213   0.00005  -0.00402   0.00000  -0.00402   1.15810
    D8       -1.95337  -0.00014  -0.00378   0.00000  -0.00378  -1.95716
    D9       -2.95046   0.00012  -0.00397   0.00000  -0.00397  -2.95444
   D10        0.21722  -0.00007  -0.00374   0.00000  -0.00374   0.21349
   D11       -0.87715  -0.00005  -0.00410   0.00000  -0.00410  -0.88125
   D12        2.29054  -0.00024  -0.00386   0.00000  -0.00386   2.28667
   D13       -0.71636   0.00002   0.00227   0.00000   0.00227  -0.71409
   D14        1.41854  -0.00032   0.00267   0.00000   0.00267   1.42121
   D15       -2.80849  -0.00014   0.00246   0.00000   0.00246  -2.80603
   D16       -2.89962   0.00002  -0.00159   0.00000  -0.00159  -2.90121
   D17        0.28410  -0.00024  -0.00170   0.00000  -0.00170   0.28240
   D18       -0.75195   0.00005  -0.00149   0.00000  -0.00149  -0.75344
   D19        2.47535   0.00003  -0.00113   0.00000  -0.00113   2.47422
   D20       -0.91873   0.00016  -0.00377   0.00000  -0.00377  -0.92250
   D21        2.22826  -0.00012  -0.00381   0.00000  -0.00381   2.22446
   D22        2.34602   0.00047  -0.00411   0.00000  -0.00411   2.34191
   D23       -0.79017   0.00019  -0.00415   0.00000  -0.00415  -0.79432
   D24       -3.10986  -0.00025   0.00028   0.00000   0.00028  -3.10958
   D25        0.00504  -0.00006   0.00004   0.00000   0.00004   0.00509
   D26       -0.00419  -0.00003  -0.00030   0.00000  -0.00030  -0.00449
   D27        3.14022   0.00005   0.00017   0.00000   0.00016   3.14039
   D28        0.74386   0.00013  -0.00173   0.00000  -0.00173   0.74213
   D29       -1.35022   0.00004  -0.00184   0.00000  -0.00184  -1.35205
   D30        2.88679   0.00003  -0.00168   0.00000  -0.00168   2.88511
   D31       -1.33987   0.00005  -0.00204   0.00000  -0.00204  -1.34191
   D32        2.84924  -0.00004  -0.00215   0.00000  -0.00215   2.84709
   D33        0.80306  -0.00005  -0.00199   0.00000  -0.00199   0.80107
   D34        2.78162   0.00008  -0.00231   0.00000  -0.00231   2.77930
   D35        0.68754   0.00000  -0.00242   0.00000  -0.00242   0.68512
   D36       -1.35864  -0.00001  -0.00226   0.00000  -0.00226  -1.36090
   D37        2.91014   0.00008  -0.00403   0.00000  -0.00403   2.90611
   D38        0.78709   0.00002  -0.00398   0.00000  -0.00398   0.78312
   D39       -1.23306  -0.00004  -0.00381   0.00000  -0.00381  -1.23687
   D40       -1.23477   0.00008  -0.00350   0.00000  -0.00350  -1.23827
   D41        2.92536   0.00002  -0.00344   0.00000  -0.00344   2.92192
   D42        0.90521  -0.00003  -0.00328   0.00000  -0.00328   0.90193
   D43        0.92165   0.00008  -0.00328   0.00000  -0.00328   0.91837
   D44       -1.20140   0.00002  -0.00323   0.00000  -0.00323  -1.20463
   D45        3.06163  -0.00003  -0.00306   0.00000  -0.00306   3.05857
   D46        0.79945  -0.00005   0.00052   0.00000   0.00052   0.79997
   D47        2.92903  -0.00005   0.00069   0.00000   0.00069   2.92973
   D48       -1.31482  -0.00006   0.00087   0.00000   0.00087  -1.31396
   D49       -1.31064  -0.00015   0.00046   0.00000   0.00046  -1.31019
   D50        0.81894  -0.00016   0.00063   0.00000   0.00063   0.81957
   D51        2.85827  -0.00017   0.00081   0.00000   0.00081   2.85907
   D52        2.80365   0.00022   0.00016   0.00000   0.00016   2.80381
   D53       -1.34995   0.00021   0.00033   0.00000   0.00033  -1.34962
   D54        0.68938   0.00020   0.00051   0.00000   0.00051   0.68988
   D55        2.84735  -0.00016   0.00113   0.00000   0.00113   2.84848
   D56       -0.38086  -0.00015   0.00077   0.00000   0.00077  -0.38009
   D57       -1.32077  -0.00004   0.00135   0.00000   0.00135  -1.31942
   D58        1.73420  -0.00004   0.00100   0.00000   0.00100   1.73519
   D59        0.71761  -0.00002   0.00102   0.00000   0.00102   0.71863
   D60       -2.51061  -0.00001   0.00066   0.00000   0.00066  -2.50995
   D61       -3.00252  -0.00030  -0.00231   0.00000  -0.00231  -3.00483
   D62        1.14974  -0.00017  -0.00282   0.00000  -0.00282   1.14692
   D63       -0.90574  -0.00013  -0.00264   0.00000  -0.00264  -0.90838
   D64       -0.89586  -0.00017  -0.00239   0.00000  -0.00239  -0.89825
   D65       -3.02679  -0.00004  -0.00290   0.00000  -0.00290  -3.02968
   D66        1.20091   0.00001  -0.00271   0.00000  -0.00271   1.19820
   D67        1.15267  -0.00009  -0.00252   0.00000  -0.00252   1.15015
   D68       -0.97825   0.00004  -0.00303   0.00000  -0.00303  -0.98128
   D69       -3.03374   0.00009  -0.00285   0.00000  -0.00285  -3.03658
   D70       -3.13529  -0.00001   0.00121   0.00000   0.00121  -3.13409
   D71       -1.01848   0.00000   0.00111   0.00000   0.00111  -1.01737
   D72        1.02892  -0.00001   0.00124   0.00000   0.00124   1.03017
   D73        1.03611   0.00001   0.00107   0.00000   0.00107   1.03718
   D74       -3.13026   0.00001   0.00097   0.00000   0.00097  -3.12929
   D75       -1.08286   0.00001   0.00111   0.00000   0.00111  -1.08175
   D76       -1.02630  -0.00002   0.00083   0.00000   0.00083  -1.02547
   D77        1.09051  -0.00001   0.00073   0.00000   0.00073   1.09124
   D78        3.13791  -0.00002   0.00087   0.00000   0.00087   3.13878
   D79       -0.12930  -0.00011   0.00017   0.00000   0.00017  -0.12913
   D80        2.99223   0.00003  -0.00059   0.00000  -0.00059   2.99164
   D81        3.10266  -0.00014   0.00056   0.00000   0.00056   3.10322
   D82       -0.05899   0.00001  -0.00021   0.00000  -0.00021  -0.05920
   D83        0.99414  -0.00008   0.00048   0.00000   0.00048   0.99461
   D84       -1.19238  -0.00034   0.00040   0.00000   0.00040  -1.19198
   D85        3.04546  -0.00007   0.00076   0.00000   0.00076   3.04622
   D86       -2.12780  -0.00021   0.00123   0.00000   0.00123  -2.12658
   D87        1.96886  -0.00047   0.00115   0.00000   0.00115   1.97002
   D88       -0.07648  -0.00021   0.00151   0.00000   0.00151  -0.07497
   D89        0.13243   0.00019   0.00064   0.00000   0.00064   0.13307
   D90       -2.95988  -0.00011   0.00051   0.00000   0.00051  -2.95936
   D91       -3.02709   0.00030  -0.00004   0.00000  -0.00004  -3.02713
   D92        0.16380   0.00000  -0.00017   0.00000  -0.00017   0.16362
   D93       -1.96205   0.00001  -0.00478   0.00000  -0.00478  -1.96682
   D94        1.20126   0.00003  -0.00392   0.00000  -0.00392   1.19733
   D95        0.16821  -0.00002  -0.00428   0.00000  -0.00428   0.16393
   D96       -2.95167   0.00000  -0.00343   0.00000  -0.00343  -2.95510
   D97        2.20791  -0.00006  -0.00475   0.00000  -0.00475   2.20316
   D98       -0.91197  -0.00003  -0.00390   0.00000  -0.00390  -0.91587
   D99        1.31989   0.00033   0.00193   0.00000   0.00193   1.32182
   D100      -2.85541   0.00035   0.00204   0.00000   0.00204  -2.85338
   D101      -0.81091   0.00035   0.00208   0.00000   0.00208  -0.80883
   D102      -2.78443  -0.00032   0.00176   0.00000   0.00176  -2.78267
   D103      -0.67655  -0.00031   0.00186   0.00000   0.00186  -0.67469
   D104       1.36795  -0.00030   0.00191   0.00000   0.00191   1.36986
   D105      -0.73589  -0.00007   0.00199   0.00000   0.00199  -0.73390
   D106       1.37199  -0.00006   0.00210   0.00000   0.00210   1.37409
   D107      -2.86669  -0.00005   0.00214   0.00000   0.00214  -2.86455
   D108       1.35002  -0.00050   0.00121   0.00000   0.00121   1.35123
   D109      -1.78169  -0.00027   0.00131   0.00000   0.00131  -1.78038
   D110      -0.84885  -0.00043   0.00125   0.00000   0.00125  -0.84760
   D111       2.30263  -0.00020   0.00134   0.00000   0.00134   2.30397
   D112      -2.89033  -0.00052   0.00076   0.00000   0.00076  -2.88958
   D113       0.26114  -0.00029   0.00085   0.00000   0.00085   0.26200
   D114      -1.04976   0.00001  -0.00044   0.00000  -0.00044  -1.05020
   D115       3.13933   0.00001  -0.00042   0.00000  -0.00042   3.13891
   D116       1.04807   0.00001  -0.00042   0.00000  -0.00042   1.04764
   D117       3.12250   0.00001  -0.00024   0.00000  -0.00024   3.12226
   D118       1.02841   0.00001  -0.00022   0.00000  -0.00022   1.02818
   D119      -1.06286   0.00001  -0.00022   0.00000  -0.00022  -1.06308
   D120       1.07520  -0.00001  -0.00043   0.00000  -0.00043   1.07477
   D121      -1.01889   0.00000  -0.00042   0.00000  -0.00042  -1.01931
   D122      -3.11016   0.00000  -0.00041   0.00000  -0.00041  -3.11057
   D123      -0.99166  -0.00006   0.00079   0.00000   0.00079  -0.99087
   D124      -3.08601  -0.00005   0.00085   0.00000   0.00085  -3.08517
   D125       1.10286  -0.00005   0.00089   0.00000   0.00089   1.10375
   D126      -3.09133   0.00000   0.00062   0.00000   0.00062  -3.09071
   D127       1.09750   0.00002   0.00068   0.00000   0.00068   1.09818
   D128      -0.99682   0.00001   0.00073   0.00000   0.00073  -0.99609
   D129       1.14041  -0.00001   0.00091   0.00000   0.00091   1.14132
   D130      -0.95395   0.00000   0.00097   0.00000   0.00097  -0.95298
   D131      -3.04826   0.00000   0.00101   0.00000   0.00101  -3.04725
   D132      -3.07629   0.00043   0.00038   0.00000   0.00038  -3.07591
   D133       0.03073   0.00011   0.00017   0.00000   0.00017   0.03090
   D134       0.05546   0.00020   0.00029   0.00000   0.00029   0.05575
   D135      -3.12070  -0.00013   0.00008   0.00000   0.00008  -3.12062
   D136       3.11899  -0.00022  -0.00047   0.00000  -0.00047   3.11852
   D137      -0.02056  -0.00020  -0.00051   0.00000  -0.00051  -0.02107
   D138      -0.01281   0.00001  -0.00038   0.00000  -0.00038  -0.01319
   D139       3.13082   0.00002  -0.00041   0.00000  -0.00041   3.13041
   D140      -3.11629   0.00003   0.00108   0.00000   0.00108  -3.11520
   D141       0.02876  -0.00001   0.00082   0.00000   0.00082   0.02958
   D142       0.00378   0.00000   0.00024   0.00000   0.00024   0.00401
   D143      -3.13436  -0.00004  -0.00002   0.00000  -0.00002  -3.13439
   D144       3.11981  -0.00002  -0.00085   0.00000  -0.00085   3.11896
   D145      -0.02199  -0.00001  -0.00066   0.00000  -0.00066  -0.02265
   D146      -0.00041   0.00001  -0.00002   0.00000  -0.00002  -0.00042
   D147       3.14098   0.00002   0.00018   0.00000   0.00018   3.14116
   D148       3.08486  -0.00056  -0.00009   0.00000  -0.00009   3.08478
   D149      -0.06205  -0.00028  -0.00005   0.00000  -0.00005  -0.06209
   D150      -0.02171  -0.00022   0.00013   0.00000   0.00013  -0.02158
   D151       3.11456   0.00005   0.00017   0.00000   0.00017   3.11473
   D152      -0.02301  -0.00015   0.00022   0.00000   0.00022  -0.02279
   D153       3.13006  -0.00003   0.00036   0.00000   0.00036   3.13042
   D154       3.11654  -0.00016   0.00026   0.00000   0.00026   3.11680
   D155      -0.01357  -0.00004   0.00039   0.00000   0.00039  -0.01318
   D156      -0.00398  -0.00001  -0.00023   0.00000  -0.00023  -0.00421
   D157       3.13676  -0.00003  -0.00046   0.00000  -0.00046   3.13630
   D158       3.13417   0.00003   0.00003   0.00000   0.00003   3.13420
   D159      -0.00828   0.00001  -0.00020   0.00000  -0.00020  -0.00848
   D160      -0.00277  -0.00001  -0.00022   0.00000  -0.00022  -0.00299
   D161       3.13952   0.00001   0.00002   0.00000   0.00002   3.13954
   D162       3.13903  -0.00002  -0.00041   0.00000  -0.00041   3.13862
   D163      -0.00186   0.00000  -0.00017   0.00000  -0.00017  -0.00203
   D164      -3.12091   0.00043  -0.00007   0.00000  -0.00007  -3.12098
   D165       0.02390   0.00030  -0.00036   0.00000  -0.00036   0.02354
   D166       0.02604   0.00015  -0.00011   0.00000  -0.00011   0.02593
   D167      -3.11233   0.00002  -0.00040   0.00000  -0.00040  -3.11273
   D168       0.01610   0.00007   0.00002   0.00000   0.00002   0.01612
   D169      -3.12869   0.00020   0.00031   0.00000   0.00031  -3.12838
   D170      -3.13695  -0.00006  -0.00011   0.00000  -0.00011  -3.13706
   D171       0.00145   0.00007   0.00018   0.00000   0.00018   0.00163
   D172       0.00077   0.00001  -0.00001   0.00000  -0.00001   0.00077
   D173      -3.14109   0.00000  -0.00020   0.00000  -0.00020  -3.14129
   D174      -3.13997   0.00002   0.00023   0.00000   0.00023  -3.13974
   D175       0.00135   0.00001   0.00003   0.00000   0.00003   0.00138
   D176       0.00259   0.00000   0.00023   0.00000   0.00023   0.00282
   D177      -3.13873   0.00001   0.00042   0.00000   0.00042  -3.13831
   D178      -3.13970  -0.00002  -0.00001   0.00000  -0.00001  -3.13972
   D179       0.00216   0.00000   0.00018   0.00000   0.00018   0.00234
   D180       3.11105   0.00029   0.00004   0.00000   0.00004   3.11109
   D181      -0.03743   0.00019   0.00001   0.00000   0.00001  -0.03742
   D182      -0.00304   0.00009   0.00029   0.00000   0.00029  -0.00275
   D183       3.13166  -0.00001   0.00026   0.00000   0.00026   3.13192
   D184       0.00009  -0.00003  -0.00036   0.00000  -0.00036  -0.00027
   D185       3.13107  -0.00011  -0.00024   0.00000  -0.00024   3.13084
   D186      -3.13458   0.00008  -0.00033   0.00000  -0.00033  -3.13491
   D187      -0.00359   0.00000  -0.00020   0.00000  -0.00020  -0.00379
   D188       0.00071  -0.00006   0.00012   0.00000   0.00012   0.00084
   D189       3.13916  -0.00009   0.00157   0.00000   0.00157   3.14074
   D190      -3.13031   0.00003   0.00000   0.00000   0.00000  -3.13031
   D191       0.00814  -0.00001   0.00145   0.00000   0.00145   0.00959
   D192       0.00137   0.00009   0.00022   0.00000   0.00022   0.00159
   D193       3.14002   0.00001  -0.00027   0.00000  -0.00027   3.13975
   D194      -3.13705   0.00013  -0.00124   0.00000  -0.00124  -3.13829
   D195       0.00160   0.00005  -0.00173   0.00000  -0.00173  -0.00013
   D196       1.25057   0.00012   0.06027   0.00000   0.06027   1.31084
   D197      -2.93038   0.00008   0.05991   0.00000   0.05991  -2.87047
   D198      -0.83279   0.00000   0.06016   0.00000   0.06016  -0.77263
   D199      -1.89423   0.00008   0.06175   0.00000   0.06175  -1.83248
   D200       0.20801   0.00004   0.06139   0.00000   0.06139   0.26940
   D201       2.30560  -0.00004   0.06164   0.00000   0.06164   2.36724
         Item               Value     Threshold  Converged?
 Maximum Force            0.000980     0.000450     NO 
 RMS     Force            0.000180     0.000300     YES
 Maximum Displacement     0.147093     0.001800     NO 
 RMS     Displacement     0.013686     0.001200     NO 
 Predicted change in Energy=-8.895559D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.637865   -2.732056   -1.365800
      2          9           0       -6.980785    1.296547   -1.159073
      3          9           0       -7.074473    0.463190    0.842691
      4          9           0       -5.829805    2.196668    0.444429
      5          8           0        4.295196    1.349415    0.476751
      6          8           0        2.312132   -1.657320   -1.665220
      7          8           0        4.938455   -0.057331    1.984040
      8          8           0       -2.130655   -3.637268   -2.313445
      9          8           0       -0.553695   -1.926874   -1.785002
     10          7           0       -1.370222   -3.468585    0.033811
     11          7           0       -4.013515   -2.121057   -0.338839
     12          6           0        3.319694    1.763817   -0.500812
     13          6           0        3.034069    0.665436   -1.524536
     14          6           0        2.054679    2.153770    0.280043
     15          6           0        3.938767    2.989261   -1.189588
     16          6           0        2.907621   -0.685132   -0.905055
     17          6           0        3.443998   -0.974532    0.307143
     18          6           0        1.029858    2.916356   -0.534861
     19          6           0        3.336768   -2.278360    1.037922
     20          6           0        5.390120    2.802893   -1.576942
     21          6           0        4.232944    0.068883    0.979630
     22          6           0        3.865918   -3.455342    0.220237
     23          6           0        1.923088   -2.515836    1.487719
     24          6           0       -0.079587    3.424977    0.319985
     25          6           0        5.936780    4.043054   -2.236699
     26          6           0        5.372605   -3.478554    0.186586
     27          6           0        0.954494   -2.948509    0.579414
     28          6           0        1.565840   -2.292264    2.821940
     29          6           0       -1.376033    2.917677    0.185855
     30          6           0        0.163302    4.441580    1.252855
     31          6           0       -0.388192   -3.096518    0.978919
     32          6           0        0.248533   -2.485785    3.234233
     33          6           0       -0.733400   -2.875481    2.328387
     34          6           0       -2.414926    3.421483    0.968132
     35          6           0       -0.874570    4.940863    2.036579
     36          6           0       -2.166404    4.432917    1.894612
     37          6           0       -2.930187   -1.616622   -0.979099
     38          6           0       -2.838762   -0.267598   -1.356206
     39          6           0       -3.902961    0.594315   -1.066755
     40          6           0       -5.017976    0.074936   -0.411777
     41          6           0       -5.031801   -1.294656   -0.065440
     42          6           0       -6.196591    0.978959   -0.077428
     43          1           0        3.871600    0.618666   -2.275130
     44          1           0        2.096759    0.925192   -2.084803
     45          1           0        2.374972    2.780815    1.155960
     46          1           0        1.590196    1.219123    0.691474
     47          1           0        3.328819    3.216309   -2.103137
     48          1           0        3.859981    3.863143   -0.490487
     49          1           0        0.617574    2.255647   -1.343564
     50          1           0        1.518019    3.794993   -1.039250
     51          1           0        3.984561   -2.201356    1.966047
     52          1           0        5.990717    2.563395   -0.658684
     53          1           0        5.493680    1.930925   -2.274859
     54          1           0        3.488268   -4.408015    0.677800
     55          1           0        3.464055   -3.404878   -0.826083
     56          1           0        5.363582    4.285648   -3.164133
     57          1           0        7.007922    3.890784   -2.513652
     58          1           0        5.872918    4.918597   -1.546107
     59          1           0        1.529990   -1.275293   -2.103267
     60          1           0        5.772930   -2.517142   -0.217024
     61          1           0        5.728576   -4.312973   -0.464743
     62          1           0        5.791158   -3.626833    1.211629
     63          1           0        1.249477   -3.141713   -0.466944
     64          1           0        2.325156   -1.961178    3.547554
     65          1           0       -1.579405    2.113911   -0.538668
     66          1           0        1.180755    4.845800    1.364717
     67          1           0       -0.023280   -2.318215    4.287744
     68          1           0       -1.770289   -3.011080    2.670628
     69          1           0       -3.434275    3.020089    0.852999
     70          1           0       -0.674377    5.737841    2.767959
     71          1           0       -2.986201    4.829354    2.511217
     72          1           0       -1.978619   -4.185961    0.364205
     73          1           0       -1.935155    0.104605   -1.867772
     74          1           0       -3.858904    1.661088   -1.340101
     75          1           0       -5.901167   -1.739441    0.457106
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981493      0.0537475      0.0412271
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.4079718188 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440923679682     A.U. after   13 cycles
             Convg  =    0.8104D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000279789    0.000139653   -0.000376110
      2        9           0.000152966   -0.000076332   -0.000045751
      3        9          -0.000063303    0.000363216   -0.000022727
      4        9          -0.000104480    0.000030541    0.000016690
      5        8          -0.000028848    0.000062836   -0.000022951
      6        8           0.000105749    0.000109197    0.000222725
      7        8           0.000002572   -0.000115539    0.000004081
      8        8          -0.000224576   -0.000112720    0.000214947
      9        8           0.000396669    0.000007764    0.000090663
     10        7          -0.000233124    0.000148245    0.000034711
     11        7           0.000042591   -0.000144359   -0.000008917
     12        6           0.000055280   -0.000083169    0.000157292
     13        6           0.000027568   -0.000092373    0.000002095
     14        6          -0.000003620   -0.000061615   -0.000150302
     15        6           0.000151039   -0.000047275   -0.000019387
     16        6           0.000052071    0.000082249   -0.000009451
     17        6          -0.000136520   -0.000299823   -0.000122434
     18        6          -0.000250173    0.000052673   -0.000058460
     19        6          -0.000153097    0.000629851    0.000158543
     20        6           0.000021330    0.000070589   -0.000030311
     21        6           0.000027237    0.000049622   -0.000039290
     22        6          -0.000109606   -0.000112800    0.000025097
     23        6           0.000100883   -0.000207588   -0.000168093
     24        6           0.000126847    0.000095497    0.000025097
     25        6          -0.000060931   -0.000037691   -0.000049122
     26        6          -0.000033138   -0.000003000   -0.000009519
     27        6           0.000102457   -0.000245054   -0.000120008
     28        6          -0.000069049    0.000100218    0.000186702
     29        6          -0.000119080    0.000081040    0.000024037
     30        6          -0.000044171    0.000011187   -0.000009940
     31        6           0.000145153   -0.000171088    0.000064998
     32        6           0.000002151   -0.000097725    0.000021318
     33        6           0.000123662    0.000129871   -0.000130617
     34        6           0.000163144   -0.000004844   -0.000025851
     35        6          -0.000033438    0.000029622   -0.000001210
     36        6           0.000044793   -0.000047147    0.000017992
     37        6           0.000206841   -0.000150002    0.000089567
     38        6          -0.000014006    0.000203221    0.000130895
     39        6           0.000235302    0.000124390    0.000117188
     40        6          -0.000406847   -0.000183965   -0.000070866
     41        6           0.000072706    0.000064522   -0.000010930
     42        6          -0.000009978    0.000075390    0.000021510
     43        1           0.000039238   -0.000038951    0.000008742
     44        1          -0.000029839   -0.000009235    0.000002450
     45        1           0.000017695   -0.000013621   -0.000044508
     46        1          -0.000014530    0.000056699   -0.000023244
     47        1          -0.000005368    0.000015386    0.000050003
     48        1           0.000003456   -0.000077084    0.000048665
     49        1          -0.000000193   -0.000017836    0.000030805
     50        1           0.000064108    0.000122723    0.000058128
     51        1           0.000050847    0.000026661   -0.000085354
     52        1          -0.000018282   -0.000003517    0.000011555
     53        1           0.000003489   -0.000015254    0.000028850
     54        1           0.000001634   -0.000050522    0.000074595
     55        1          -0.000045562    0.000000796    0.000026106
     56        1           0.000000501   -0.000000574    0.000014718
     57        1           0.000012791   -0.000003740   -0.000005795
     58        1          -0.000000946    0.000013999    0.000001324
     59        1           0.000025528   -0.000058802   -0.000098830
     60        1           0.000041997    0.000011738   -0.000022310
     61        1           0.000014452   -0.000001573    0.000013270
     62        1           0.000006202   -0.000028722   -0.000001506
     63        1          -0.000049104    0.000136134   -0.000075481
     64        1          -0.000031872   -0.000004026   -0.000027295
     65        1           0.000014942   -0.000031214   -0.000040169
     66        1          -0.000015259    0.000008361   -0.000022741
     67        1           0.000046236    0.000037813    0.000022565
     68        1           0.000004161    0.000039958    0.000013352
     69        1           0.000047880    0.000025048   -0.000069645
     70        1          -0.000007032   -0.000014734    0.000000495
     71        1           0.000007143   -0.000004852    0.000014210
     72        1           0.000104518   -0.000227386    0.000038892
     73        1           0.000014643   -0.000064465   -0.000044164
     74        1          -0.000184648   -0.000087189    0.000023656
     75        1          -0.000100063   -0.000109308   -0.000045244
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000629851 RMS     0.000111423

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001216698 RMS     0.000248250
 Search for a local minimum.
 Step number  54 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   49
                                                     50   48   51   52   53
                                                     54
     Eigenvalues ---   -0.00444   0.00020   0.00122   0.00189   0.00247
     Eigenvalues ---    0.00288   0.00379   0.00394   0.00473   0.00483
     Eigenvalues ---    0.00567   0.00575   0.00728   0.00894   0.01146
     Eigenvalues ---    0.01326   0.01396   0.01478   0.01575   0.01594
     Eigenvalues ---    0.01703   0.01749   0.01840   0.01866   0.01955
     Eigenvalues ---    0.02014   0.02119   0.02155   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02158   0.02162   0.02167
     Eigenvalues ---    0.02175   0.02190   0.02212   0.02252   0.02264
     Eigenvalues ---    0.02284   0.02374   0.02415   0.02709   0.02843
     Eigenvalues ---    0.03262   0.03668   0.03770   0.03811   0.03875
     Eigenvalues ---    0.04145   0.04391   0.04767   0.04849   0.04885
     Eigenvalues ---    0.04960   0.05112   0.05177   0.05411   0.05610
     Eigenvalues ---    0.05630   0.05647   0.05656   0.05691   0.05724
     Eigenvalues ---    0.06279   0.06428   0.07341   0.08175   0.08197
     Eigenvalues ---    0.08326   0.08519   0.08599   0.08727   0.09438
     Eigenvalues ---    0.09568   0.10072   0.10523   0.10704   0.10975
     Eigenvalues ---    0.11871   0.12089   0.12178   0.12311   0.12462
     Eigenvalues ---    0.12994   0.13814   0.14499   0.15414   0.15829
     Eigenvalues ---    0.15860   0.15939   0.15989   0.15995   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16005   0.16011   0.16031   0.16047   0.16071
     Eigenvalues ---    0.16155   0.16431   0.17485   0.18219   0.18442
     Eigenvalues ---    0.20173   0.20948   0.21201   0.21831   0.21915
     Eigenvalues ---    0.22039   0.22099   0.22154   0.22286   0.22474
     Eigenvalues ---    0.22671   0.22935   0.23347   0.23473   0.23525
     Eigenvalues ---    0.23731   0.23874   0.24055   0.24640   0.24753
     Eigenvalues ---    0.24933   0.25224   0.25375   0.25971   0.26106
     Eigenvalues ---    0.26411   0.27066   0.27796   0.28387   0.29257
     Eigenvalues ---    0.29365   0.29654   0.30104   0.30307   0.30566
     Eigenvalues ---    0.30715   0.31806   0.31976   0.33059   0.33244
     Eigenvalues ---    0.33800   0.33859   0.33899   0.33958   0.34023
     Eigenvalues ---    0.34092   0.34148   0.34160   0.34202   0.34251
     Eigenvalues ---    0.34262   0.34269   0.34273   0.34275   0.34286
     Eigenvalues ---    0.34344   0.34516   0.34570   0.34770   0.35090
     Eigenvalues ---    0.35157   0.35190   0.35228   0.35269   0.35275
     Eigenvalues ---    0.35285   0.35323   0.35387   0.35488   0.35615
     Eigenvalues ---    0.36069   0.36401   0.36961   0.38182   0.38855
     Eigenvalues ---    0.41188   0.41652   0.42343   0.42737   0.42986
     Eigenvalues ---    0.44309   0.44843   0.45376   0.45851   0.46057
     Eigenvalues ---    0.46333   0.46482   0.46495   0.46590   0.46909
     Eigenvalues ---    0.47797   0.48151   0.49325   0.50556   0.51509
     Eigenvalues ---    0.51584   0.52669   0.52729   0.53681   0.54191
     Eigenvalues ---    0.56884   0.61965   0.66812   0.70919   0.79519
     Eigenvalues ---    0.88539   0.94975   0.98603   1.582841000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.44215437D-03 EMin=-4.43708499D-03
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of -3.17D-01 in eigenvector direction.  Step.Grad= -4.74D-05.
 Quartic linear search produced a step of  0.20215.
 Maximum step size (   0.127) exceeded in Quadratic search.
    -- Step size scaled by   0.400
 Iteration  1 RMS(Cart)=  0.05316633 RMS(Int)=  0.00030497
 Iteration  2 RMS(Cart)=  0.00077672 RMS(Int)=  0.00000765
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000765
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64581  -0.00033   0.00000  -0.00134  -0.00134   2.64447
    R2        2.67212  -0.00040   0.00001  -0.00168  -0.00167   2.67046
    R3        3.03124  -0.00009   0.00002  -0.00156  -0.00155   3.02969
    R4        3.30774  -0.00006  -0.00002   0.00313   0.00311   3.31085
    R5        2.59504   0.00013   0.00001  -0.00136  -0.00135   2.59370
    R6        2.59334  -0.00008   0.00001   0.00179   0.00180   2.59514
    R7        2.59773   0.00006  -0.00002  -0.00183  -0.00185   2.59588
    R8        2.72472   0.00026  -0.00002  -0.00384  -0.00385   2.72087
    R9        2.60242   0.00010  -0.00002   0.00052   0.00050   2.60293
   R10        2.58941   0.00006  -0.00001  -0.00400  -0.00401   2.58540
   R11        1.84147   0.00010   0.00000  -0.00058  -0.00057   1.84089
   R12        2.33174  -0.00004   0.00000   0.00170   0.00170   2.33344
   R13        2.66983  -0.00040   0.00000  -0.00180  -0.00180   2.66803
   R14        1.88399   0.00004  -0.00002   0.00033   0.00031   1.88430
   R15        2.56195  -0.00014   0.00000  -0.00023  -0.00023   2.56171
   R16        2.53152  -0.00019   0.00002   0.00171   0.00173   2.53325
   R17        2.88827  -0.00023  -0.00001   0.00418   0.00416   2.89244
   R18        2.90432  -0.00033   0.00008   0.00313   0.00321   2.90753
   R19        2.90267  -0.00007  -0.00005  -0.01324  -0.01329   2.88938
   R20        2.81802  -0.00017  -0.00001  -0.00299  -0.00301   2.81502
   R21        2.12713  -0.00005   0.00000  -0.00066  -0.00066   2.12647
   R22        2.12115  -0.00001   0.00002  -0.00075  -0.00073   2.12042
   R23        2.86333  -0.00019   0.00003   0.00393   0.00396   2.86729
   R24        2.12374  -0.00004   0.00001  -0.00043  -0.00042   2.12332
   R25        2.12002   0.00001   0.00000  -0.00021  -0.00021   2.11981
   R26        2.86042   0.00005  -0.00003  -0.00456  -0.00459   2.85583
   R27        2.11966  -0.00005   0.00001  -0.00016  -0.00016   2.11950
   R28        2.12005   0.00008   0.00001  -0.00196  -0.00195   2.11810
   R29        2.56396  -0.00016  -0.00004   0.00080   0.00076   2.56472
   R30        2.83176   0.00008  -0.00002   0.00449   0.00447   2.83622
   R31        2.77950  -0.00010  -0.00006   0.00649   0.00644   2.78593
   R32        2.81584  -0.00007   0.00003  -0.00125  -0.00122   2.81461
   R33        2.12164  -0.00003   0.00001  -0.00017  -0.00016   2.12148
   R34        2.12518  -0.00013   0.00000  -0.00035  -0.00035   2.12483
   R35        2.88695  -0.00023   0.00000   0.00171   0.00171   2.88867
   R36        2.83912   0.00007  -0.00001   0.00012   0.00011   2.83924
   R37        2.14380  -0.00009  -0.00001  -0.00020  -0.00022   2.14359
   R38        2.84849   0.00007  -0.00001  -0.00167  -0.00168   2.84680
   R39        2.12228   0.00002   0.00000  -0.00090  -0.00090   2.12138
   R40        2.11965  -0.00003   0.00000  -0.00026  -0.00026   2.11939
   R41        2.84827  -0.00004  -0.00001  -0.00245  -0.00246   2.84581
   R42        2.12085   0.00001   0.00002  -0.00078  -0.00076   2.12009
   R43        2.12023  -0.00004   0.00001  -0.00064  -0.00063   2.11960
   R44        2.63913   0.00007  -0.00001   0.00061   0.00060   2.63973
   R45        2.64410   0.00014  -0.00002  -0.00060  -0.00062   2.64348
   R46        2.64299  -0.00001   0.00002  -0.00157  -0.00155   2.64145
   R47        2.64745  -0.00004   0.00000  -0.00141  -0.00141   2.64605
   R48        2.11070  -0.00001   0.00000  -0.00017  -0.00017   2.11053
   R49        2.11044  -0.00001   0.00000  -0.00025  -0.00025   2.11019
   R50        2.11072  -0.00001   0.00000  -0.00021  -0.00021   2.11052
   R51        2.11064  -0.00003   0.00000  -0.00026  -0.00026   2.11038
   R52        2.11041  -0.00001   0.00000  -0.00040  -0.00040   2.11001
   R53        2.11099  -0.00001  -0.00001  -0.00015  -0.00016   2.11084
   R54        2.66198   0.00002   0.00002  -0.00173  -0.00171   2.66026
   R55        2.08659   0.00012   0.00000   0.00008   0.00008   2.08667
   R56        2.63394  -0.00001  -0.00002  -0.00038  -0.00040   2.63354
   R57        2.08101   0.00001  -0.00001  -0.00012  -0.00012   2.08089
   R58        2.63552  -0.00001   0.00001  -0.00141  -0.00140   2.63412
   R59        2.08070   0.00001  -0.00001  -0.00045  -0.00047   2.08023
   R60        2.63255   0.00009   0.00000  -0.00087  -0.00087   2.63168
   R61        2.07966   0.00001   0.00000  -0.00031  -0.00030   2.07935
   R62        2.66518  -0.00012  -0.00004  -0.00071  -0.00075   2.66443
   R63        2.62979  -0.00006   0.00001  -0.00090  -0.00090   2.62889
   R64        2.08029   0.00001   0.00000  -0.00015  -0.00015   2.08013
   R65        2.07926  -0.00001   0.00000  -0.00021  -0.00021   2.07905
   R66        2.63420   0.00008   0.00000  -0.00100  -0.00100   2.63321
   R67        2.08166   0.00005  -0.00001  -0.00016  -0.00017   2.08149
   R68        2.63683   0.00017  -0.00001  -0.00060  -0.00060   2.63622
   R69        2.07884   0.00001   0.00000  -0.00034  -0.00033   2.07851
   R70        2.07821   0.00001   0.00000  -0.00021  -0.00021   2.07800
   R71        2.65265  -0.00007   0.00002   0.00013   0.00016   2.65281
   R72        2.64507  -0.00013  -0.00001  -0.00120  -0.00121   2.64387
   R73        2.08448   0.00000   0.00001  -0.00031  -0.00030   2.08418
   R74        2.63345  -0.00031   0.00002  -0.00027  -0.00026   2.63319
   R75        2.08270   0.00016   0.00000   0.00024   0.00024   2.08294
   R76        2.66975  -0.00008   0.00001  -0.00220  -0.00219   2.66756
   R77        2.87722  -0.00038   0.00002  -0.00159  -0.00157   2.87565
   R78        2.09298  -0.00010   0.00001   0.00014   0.00014   2.09313
    A1        2.02346  -0.00010   0.00000  -0.00292  -0.00292   2.02053
    A2        1.93097   0.00024   0.00001   0.00005   0.00006   1.93102
    A3        1.87725   0.00065   0.00001  -0.00057  -0.00057   1.87668
    A4        1.97382   0.00013  -0.00003  -0.00217  -0.00221   1.97161
    A5        1.84285  -0.00021   0.00001   0.00110   0.00111   1.84396
    A6        1.79572  -0.00079   0.00000   0.00581   0.00580   1.80151
    A7        2.07629  -0.00002   0.00008  -0.00115  -0.00110   2.07518
    A8        1.89657   0.00002  -0.00004  -0.00808  -0.00812   1.88845
    A9        2.18799  -0.00102  -0.00013  -0.00120  -0.00135   2.18664
   A10        2.11500   0.00046   0.00011   0.00189   0.00198   2.11698
   A11        1.97358   0.00051   0.00002   0.00064   0.00064   1.97422
   A12        2.06491  -0.00024   0.00001  -0.00023  -0.00022   2.06469
   A13        1.95412   0.00014   0.00008   0.00257   0.00264   1.95676
   A14        1.86015   0.00035  -0.00001   0.00427   0.00426   1.86440
   A15        1.83448  -0.00019  -0.00013  -0.01591  -0.01602   1.81845
   A16        1.94854  -0.00071   0.00003   0.00064   0.00065   1.94919
   A17        1.92656   0.00025   0.00000   0.00556   0.00557   1.93212
   A18        1.93600   0.00021   0.00002   0.00192   0.00193   1.93793
   A19        1.96975  -0.00024   0.00008  -0.00335  -0.00331   1.96645
   A20        1.91500   0.00019   0.00001   0.00500   0.00502   1.92002
   A21        1.90082  -0.00006  -0.00001   0.00208   0.00209   1.90291
   A22        1.87808   0.00014  -0.00003  -0.00292  -0.00293   1.87514
   A23        1.92424   0.00004  -0.00003   0.00002   0.00000   1.92424
   A24        1.87350  -0.00004  -0.00003  -0.00073  -0.00077   1.87272
   A25        1.99452  -0.00065   0.00006   0.00460   0.00465   1.99917
   A26        1.87861   0.00038  -0.00003   0.00270   0.00266   1.88127
   A27        1.89202  -0.00001   0.00000  -0.00513  -0.00512   1.88690
   A28        1.90829   0.00021  -0.00002   0.00122   0.00118   1.90947
   A29        1.91400   0.00018   0.00001  -0.00248  -0.00247   1.91153
   A30        1.87235  -0.00008  -0.00001  -0.00119  -0.00120   1.87114
   A31        1.98555   0.00004  -0.00002  -0.00516  -0.00521   1.98035
   A32        1.88340  -0.00003   0.00002   0.00395   0.00398   1.88738
   A33        1.88989  -0.00002  -0.00003  -0.00729  -0.00736   1.88253
   A34        1.91548  -0.00001   0.00003   0.00735   0.00738   1.92286
   A35        1.89938   0.00002  -0.00003  -0.00296  -0.00305   1.89634
   A36        1.88774   0.00000   0.00004   0.00445   0.00450   1.89224
   A37        2.03640   0.00013  -0.00002   0.00039   0.00039   2.03679
   A38        2.11310  -0.00028   0.00002  -0.00042  -0.00038   2.11272
   A39        2.13034   0.00014   0.00000  -0.00028  -0.00032   2.13002
   A40        2.20558  -0.00121  -0.00001  -0.00106  -0.00106   2.20452
   A41        2.05921   0.00015   0.00001  -0.00071  -0.00073   2.05848
   A42        2.01823   0.00106  -0.00001   0.00179   0.00180   2.02003
   A43        1.94640   0.00034   0.00007   0.00070   0.00077   1.94717
   A44        1.91727  -0.00008   0.00002  -0.00112  -0.00110   1.91617
   A45        1.91860  -0.00015   0.00001   0.00472   0.00473   1.92333
   A46        1.91845  -0.00030   0.00003  -0.00455  -0.00452   1.91393
   A47        1.89001   0.00013  -0.00010  -0.00064  -0.00075   1.88926
   A48        1.87142   0.00005  -0.00005   0.00093   0.00088   1.87230
   A49        1.96550   0.00008   0.00000   0.00235   0.00235   1.96785
   A50        1.92929  -0.00122  -0.00005   0.00141   0.00136   1.93065
   A51        1.87450   0.00057  -0.00005   0.00135   0.00131   1.87581
   A52        1.94376   0.00095   0.00004   0.00074   0.00077   1.94454
   A53        1.86753  -0.00033   0.00007  -0.00446  -0.00439   1.86314
   A54        1.87873  -0.00003  -0.00001  -0.00178  -0.00180   1.87693
   A55        1.93739   0.00001  -0.00001  -0.00123  -0.00124   1.93615
   A56        1.90688   0.00001  -0.00003  -0.00358  -0.00361   1.90327
   A57        1.92140  -0.00002   0.00001   0.00433   0.00434   1.92575
   A58        1.91705  -0.00001   0.00001   0.00095   0.00095   1.91800
   A59        1.91109   0.00001  -0.00001  -0.00035  -0.00036   1.91073
   A60        1.86877   0.00000   0.00003  -0.00007  -0.00004   1.86874
   A61        1.94605   0.00004  -0.00004  -0.00107  -0.00111   1.94495
   A62        2.11405  -0.00024   0.00004   0.00066   0.00068   2.11473
   A63        2.22220   0.00022   0.00000   0.00056   0.00057   2.22277
   A64        1.94987   0.00004   0.00002  -0.00207  -0.00205   1.94782
   A65        1.89569  -0.00010   0.00002   0.00030   0.00032   1.89601
   A66        1.91817   0.00003   0.00004   0.00202   0.00206   1.92023
   A67        1.90964   0.00004   0.00000  -0.00062  -0.00063   1.90902
   A68        1.91550  -0.00005  -0.00006   0.00025   0.00019   1.91569
   A69        1.87325   0.00003  -0.00002   0.00020   0.00018   1.87343
   A70        2.10233   0.00031  -0.00003   0.00204   0.00201   2.10433
   A71        2.09494  -0.00042   0.00002  -0.00195  -0.00193   2.09301
   A72        2.08588   0.00010   0.00001  -0.00013  -0.00013   2.08575
   A73        2.10754  -0.00041  -0.00001  -0.00305  -0.00306   2.10448
   A74        2.09510   0.00036   0.00001   0.00311   0.00312   2.09822
   A75        2.08033   0.00005   0.00000  -0.00001  -0.00002   2.08031
   A76        1.93480   0.00000  -0.00001   0.00000  -0.00001   1.93478
   A77        1.92219   0.00000  -0.00001  -0.00019  -0.00020   1.92198
   A78        1.93218   0.00000  -0.00001  -0.00018  -0.00019   1.93199
   A79        1.89221   0.00000   0.00001   0.00022   0.00023   1.89244
   A80        1.88998   0.00000   0.00001   0.00004   0.00005   1.89003
   A81        1.89130   0.00000   0.00001   0.00013   0.00014   1.89144
   A82        1.93168  -0.00002  -0.00002  -0.00020  -0.00022   1.93146
   A83        1.92107  -0.00001  -0.00001   0.00002   0.00001   1.92108
   A84        1.93489  -0.00002  -0.00001  -0.00060  -0.00061   1.93428
   A85        1.89457   0.00001   0.00001   0.00064   0.00065   1.89522
   A86        1.88762   0.00002   0.00003  -0.00021  -0.00018   1.88744
   A87        1.89290   0.00002   0.00000   0.00038   0.00038   1.89328
   A88        2.10502  -0.00027  -0.00001  -0.00068  -0.00069   2.10432
   A89        2.07745   0.00005   0.00000   0.00143   0.00142   2.07887
   A90        2.10019   0.00020   0.00002  -0.00073  -0.00072   2.09948
   A91        2.09577   0.00000   0.00000   0.00036   0.00036   2.09613
   A92        2.09475  -0.00004  -0.00002  -0.00039  -0.00041   2.09433
   A93        2.09267   0.00004   0.00002   0.00003   0.00005   2.09272
   A94        2.10096   0.00012  -0.00001   0.00084   0.00082   2.10178
   A95        2.09336  -0.00004   0.00001  -0.00102  -0.00102   2.09234
   A96        2.08887  -0.00008   0.00001   0.00017   0.00018   2.08904
   A97        2.10077  -0.00011   0.00001  -0.00053  -0.00052   2.10025
   A98        2.08806   0.00003   0.00001   0.00028   0.00029   2.08834
   A99        2.09436   0.00008  -0.00002   0.00025   0.00024   2.09459
   A100       2.09496   0.00023  -0.00005   0.00047   0.00042   2.09537
   A101       2.10739  -0.00040   0.00004  -0.00147  -0.00143   2.10596
   A102       2.08082   0.00018   0.00001   0.00099   0.00099   2.08182
   A103       2.10971  -0.00009   0.00001  -0.00035  -0.00034   2.10937
   A104       2.08899   0.00008   0.00001  -0.00008  -0.00007   2.08891
   A105       2.08443   0.00002  -0.00002   0.00044   0.00042   2.08486
   A106       2.08749   0.00006  -0.00001  -0.00014  -0.00015   2.08734
   A107       2.10478  -0.00002   0.00001  -0.00011  -0.00010   2.10467
   A108       2.09091  -0.00003   0.00000   0.00024   0.00024   2.09116
   A109       2.09683  -0.00012   0.00001  -0.00048  -0.00047   2.09636
   A110       2.09331  -0.00001   0.00000  -0.00111  -0.00110   2.09220
   A111       2.09305   0.00013  -0.00001   0.00159   0.00157   2.09462
   A112       2.09675   0.00005   0.00000   0.00052   0.00052   2.09728
   A113       2.09221  -0.00003   0.00000  -0.00032  -0.00032   2.09189
   A114       2.09423  -0.00003   0.00000  -0.00021  -0.00020   2.09402
   A115       2.09072  -0.00001   0.00000  -0.00033  -0.00033   2.09039
   A116       2.09591   0.00000   0.00000   0.00003   0.00003   2.09594
   A117       2.09656   0.00000   0.00000   0.00030   0.00030   2.09686
   A118       2.04563   0.00043  -0.00004   0.00081   0.00077   2.04640
   A119       2.10016  -0.00054   0.00004  -0.00043  -0.00039   2.09977
   A120       2.13708   0.00012  -0.00001  -0.00047  -0.00048   2.13660
   A121       2.07912   0.00007  -0.00001   0.00058   0.00057   2.07968
   A122       2.09696   0.00003   0.00000  -0.00106  -0.00106   2.09591
   A123       2.10708  -0.00011   0.00001   0.00045   0.00047   2.10755
   A124       2.06692  -0.00020   0.00002  -0.00039  -0.00039   2.06653
   A125       2.11104   0.00003  -0.00002   0.00250   0.00248   2.11353
   A126       2.10517   0.00017   0.00000  -0.00215  -0.00215   2.10302
   A127       2.07643   0.00014  -0.00001   0.00082   0.00079   2.07722
   A128       2.09589   0.00054  -0.00002  -0.00599  -0.00601   2.08988
   A129       2.11087  -0.00068   0.00004   0.00517   0.00522   2.11608
   A130       2.14191   0.00010   0.00000  -0.00032  -0.00033   2.14158
   A131       2.03220   0.00007  -0.00005   0.00155   0.00150   2.03370
   A132       2.10907  -0.00018   0.00006  -0.00122  -0.00116   2.10791
   A133       1.82319   0.00014  -0.00004   0.00171   0.00167   1.82486
   A134       1.81989   0.00005   0.00002  -0.00374  -0.00373   1.81616
   A135       1.98931   0.00029  -0.00006  -0.00042  -0.00049   1.98882
   A136       1.82252   0.00031  -0.00002   0.00314   0.00313   1.82565
   A137       2.00344  -0.00067   0.00003   0.00314   0.00318   2.00662
   A138       1.98535  -0.00004   0.00006  -0.00377  -0.00372   1.98163
    D1        2.62534   0.00049   0.00016  -0.01264  -0.01248   2.61286
    D2       -0.64837   0.00005   0.00023   0.00069   0.00092  -0.64745
    D3        0.32219   0.00030   0.00018  -0.00665  -0.00648   0.31572
    D4       -2.95152  -0.00014   0.00024   0.00668   0.00692  -2.94460
    D5       -1.65708   0.00093   0.00018  -0.01026  -0.01008  -1.66716
    D6        1.35240   0.00049   0.00024   0.00306   0.00331   1.35571
    D7        1.15810   0.00008  -0.00081   0.00077  -0.00004   1.15807
    D8       -1.95716  -0.00019  -0.00076   0.00454   0.00378  -1.95338
    D9       -2.95444   0.00020  -0.00080  -0.00238  -0.00318  -2.95762
   D10        0.21349  -0.00007  -0.00076   0.00139   0.00063   0.21412
   D11       -0.88125  -0.00008  -0.00083  -0.00178  -0.00260  -0.88385
   D12        2.28667  -0.00036  -0.00078   0.00199   0.00122   2.28789
   D13       -0.71409   0.00005   0.00046   0.00455   0.00501  -0.70907
   D14        1.42121  -0.00051   0.00054   0.00975   0.01029   1.43150
   D15       -2.80603  -0.00021   0.00050   0.00630   0.00679  -2.79925
   D16       -2.90121  -0.00001  -0.00032  -0.00694  -0.00726  -2.90847
   D17        0.28240  -0.00038  -0.00034  -0.01061  -0.01095   0.27145
   D18       -0.75344   0.00006  -0.00030   0.00254   0.00224  -0.75120
   D19        2.47422   0.00003  -0.00023   0.00648   0.00625   2.48047
   D20       -0.92250   0.00025  -0.00076   0.00039  -0.00037  -0.92287
   D21        2.22446  -0.00016  -0.00077   0.00357   0.00280   2.22726
   D22        2.34191   0.00065  -0.00083  -0.01209  -0.01292   2.32899
   D23       -0.79432   0.00024  -0.00084  -0.00891  -0.00975  -0.80407
   D24       -3.10958  -0.00034   0.00006   0.00578   0.00584  -3.10374
   D25        0.00509  -0.00007   0.00001   0.00192   0.00193   0.00702
   D26       -0.00449  -0.00004  -0.00006   0.00230   0.00224  -0.00226
   D27        3.14039   0.00007   0.00003  -0.00083  -0.00080   3.13959
   D28        0.74213   0.00016  -0.00035   0.00996   0.00961   0.75174
   D29       -1.35205   0.00002  -0.00037   0.01240   0.01203  -1.34002
   D30        2.88511   0.00000  -0.00034   0.00922   0.00887   2.89398
   D31       -1.34191   0.00011  -0.00041   0.00232   0.00190  -1.34001
   D32        2.84709  -0.00003  -0.00043   0.00475   0.00433   2.85141
   D33        0.80107  -0.00005  -0.00040   0.00157   0.00117   0.80223
   D34        2.77930   0.00017  -0.00047  -0.00467  -0.00514   2.77416
   D35        0.68512   0.00003  -0.00049  -0.00223  -0.00272   0.68240
   D36       -1.36090   0.00001  -0.00046  -0.00541  -0.00588  -1.36678
   D37        2.90611   0.00019  -0.00082  -0.00011  -0.00092   2.90519
   D38        0.78312   0.00007  -0.00080  -0.00663  -0.00743   0.77568
   D39       -1.23687  -0.00002  -0.00077  -0.00401  -0.00478  -1.24165
   D40       -1.23827   0.00015  -0.00071   0.00628   0.00557  -1.23270
   D41        2.92192   0.00004  -0.00070  -0.00024  -0.00094   2.92098
   D42        0.90193  -0.00006  -0.00066   0.00238   0.00171   0.90364
   D43        0.91837   0.00012  -0.00066   0.01535   0.01469   0.93306
   D44       -1.20463   0.00000  -0.00065   0.00883   0.00818  -1.19645
   D45        3.05857  -0.00010  -0.00062   0.01145   0.01083   3.06940
   D46        0.79997  -0.00006   0.00010  -0.03008  -0.02998   0.76999
   D47        2.92973  -0.00006   0.00014  -0.02126  -0.02113   2.90860
   D48       -1.31396  -0.00009   0.00018  -0.01776  -0.01762  -1.33157
   D49       -1.31019  -0.00024   0.00009  -0.02669  -0.02657  -1.33675
   D50        0.81957  -0.00025   0.00013  -0.01786  -0.01772   0.80186
   D51        2.85907  -0.00028   0.00016  -0.01436  -0.01421   2.84487
   D52        2.80381   0.00035   0.00003  -0.03285  -0.03281   2.77100
   D53       -1.34962   0.00034   0.00007  -0.02403  -0.02396  -1.37358
   D54        0.68988   0.00031   0.00010  -0.02053  -0.02045   0.66944
   D55        2.84848  -0.00024   0.00023  -0.01413  -0.01389   2.83459
   D56       -0.38009  -0.00023   0.00016  -0.01811  -0.01795  -0.39804
   D57       -1.31942  -0.00007   0.00027  -0.01196  -0.01168  -1.33110
   D58        1.73519  -0.00006   0.00020  -0.01594  -0.01574   1.71946
   D59        0.71863  -0.00002   0.00021  -0.01449  -0.01428   0.70434
   D60       -2.50995  -0.00001   0.00013  -0.01848  -0.01834  -2.52829
   D61       -3.00483  -0.00046  -0.00047  -0.02229  -0.02276  -3.02760
   D62        1.14692  -0.00026  -0.00057  -0.01622  -0.01679   1.13013
   D63       -0.90838  -0.00019  -0.00053  -0.01950  -0.02004  -0.92842
   D64       -0.89825  -0.00026  -0.00048  -0.01480  -0.01528  -0.91353
   D65       -3.02968  -0.00006  -0.00059  -0.00873  -0.00931  -3.03899
   D66        1.19820   0.00001  -0.00055  -0.01201  -0.01256   1.18565
   D67        1.15015  -0.00014  -0.00051  -0.01697  -0.01748   1.13267
   D68       -0.98128   0.00006  -0.00061  -0.01090  -0.01151  -0.99279
   D69       -3.03658   0.00014  -0.00058  -0.01418  -0.01476  -3.05134
   D70       -3.13409  -0.00002   0.00024   0.01441   0.01464  -3.11945
   D71       -1.01737  -0.00002   0.00022   0.01243   0.01265  -1.00472
   D72        1.03017  -0.00002   0.00025   0.01275   0.01299   1.04316
   D73        1.03718   0.00000   0.00022   0.00748   0.00770   1.04488
   D74       -3.12929   0.00000   0.00020   0.00551   0.00571  -3.12358
   D75       -1.08175   0.00000   0.00022   0.00582   0.00605  -1.07570
   D76       -1.02547   0.00000   0.00017  -0.00041  -0.00024  -1.02571
   D77        1.09124   0.00000   0.00015  -0.00238  -0.00223   1.08902
   D78        3.13878  -0.00001   0.00018  -0.00207  -0.00189   3.13689
   D79       -0.12913  -0.00018   0.00004   0.00944   0.00949  -0.11964
   D80        2.99164   0.00005  -0.00012   0.01069   0.01058   3.00221
   D81        3.10322  -0.00021   0.00011   0.01356   0.01368   3.11690
   D82       -0.05920   0.00002  -0.00004   0.01480   0.01477  -0.04444
   D83        0.99461  -0.00013   0.00010  -0.00559  -0.00549   0.98912
   D84       -1.19198  -0.00051   0.00008  -0.00944  -0.00935  -1.20133
   D85        3.04622  -0.00013   0.00015  -0.00885  -0.00870   3.03752
   D86       -2.12658  -0.00034   0.00025  -0.00678  -0.00653  -2.13311
   D87        1.97002  -0.00072   0.00023  -0.01063  -0.01040   1.95962
   D88       -0.07497  -0.00035   0.00031  -0.01005  -0.00974  -0.08471
   D89        0.13307   0.00027   0.00013   0.00079   0.00093   0.13399
   D90       -2.95936  -0.00016   0.00010  -0.00346  -0.00336  -2.96272
   D91       -3.02713   0.00045  -0.00001   0.00187   0.00187  -3.02526
   D92        0.16362   0.00001  -0.00003  -0.00238  -0.00241   0.16121
   D93       -1.96682   0.00004  -0.00097   0.00745   0.00648  -1.96034
   D94        1.19733   0.00006  -0.00079   0.00491   0.00412   1.20145
   D95        0.16393  -0.00004  -0.00087   0.00335   0.00248   0.16641
   D96       -2.95510  -0.00002  -0.00069   0.00081   0.00012  -2.95498
   D97        2.20316  -0.00007  -0.00096   0.00157   0.00061   2.20377
   D98       -0.91587  -0.00005  -0.00079  -0.00096  -0.00175  -0.91762
   D99        1.32182   0.00043   0.00039  -0.00284  -0.00246   1.31936
   D100      -2.85338   0.00044   0.00041  -0.00472  -0.00431  -2.85769
   D101      -0.80883   0.00044   0.00042  -0.00317  -0.00275  -0.81158
   D102      -2.78267  -0.00038   0.00036   0.00141   0.00177  -2.78090
   D103      -0.67469  -0.00037   0.00038  -0.00046  -0.00009  -0.67477
   D104       1.36986  -0.00037   0.00039   0.00109   0.00148   1.37134
   D105      -0.73390  -0.00010   0.00040  -0.00300  -0.00260  -0.73650
   D106       1.37409  -0.00009   0.00042  -0.00488  -0.00446   1.36963
   D107      -2.86455  -0.00009   0.00043  -0.00333  -0.00289  -2.86745
   D108       1.35123  -0.00068   0.00025  -0.00693  -0.00669   1.34455
   D109      -1.78038  -0.00035   0.00026  -0.00253  -0.00226  -1.78264
   D110      -0.84760  -0.00058   0.00025  -0.01163  -0.01138  -0.85898
   D111       2.30397  -0.00025   0.00027  -0.00723  -0.00696   2.29701
   D112      -2.88958  -0.00069   0.00015  -0.00557  -0.00542  -2.89500
   D113       0.26200  -0.00035   0.00017  -0.00117  -0.00100   0.26100
   D114      -1.05020   0.00001  -0.00009  -0.00367  -0.00376  -1.05396
   D115       3.13891   0.00001  -0.00009  -0.00382  -0.00391   3.13500
   D116       1.04764   0.00001  -0.00009  -0.00374  -0.00383   1.04382
   D117       3.12226   0.00000  -0.00005   0.00098   0.00094   3.12320
   D118       1.02818   0.00000  -0.00005   0.00083   0.00079   1.02897
   D119      -1.06308   0.00000  -0.00004   0.00091   0.00087  -1.06222
   D120       1.07477   0.00000  -0.00009   0.00073   0.00064   1.07541
   D121      -1.01931   0.00000  -0.00008   0.00058   0.00049  -1.01882
   D122      -3.11057   0.00000  -0.00008   0.00066   0.00057  -3.11000
   D123      -0.99087  -0.00005   0.00016   0.00144   0.00160  -0.98927
   D124      -3.08517  -0.00004   0.00017   0.00075   0.00092  -3.08425
   D125       1.10375  -0.00005   0.00018   0.00064   0.00083   1.10457
   D126      -3.09071   0.00001   0.00013   0.00280   0.00292  -3.08778
   D127       1.09818   0.00002   0.00014   0.00211   0.00225   1.10043
   D128      -0.99609   0.00002   0.00015   0.00201   0.00215  -0.99394
   D129       1.14132  -0.00002   0.00018   0.00278   0.00297   1.14429
   D130      -0.95298  -0.00001   0.00020   0.00210   0.00229  -0.95069
   D131      -3.04725  -0.00002   0.00020   0.00199   0.00220  -3.04505
   D132      -3.07591   0.00062   0.00008   0.00150   0.00158  -3.07433
   D133       0.03090   0.00014   0.00004   0.00195   0.00199   0.03290
   D134       0.05575   0.00029   0.00006  -0.00289  -0.00283   0.05292
   D135      -3.12062  -0.00019   0.00002  -0.00244  -0.00242  -3.12304
   D136       3.11852  -0.00032  -0.00010  -0.00074  -0.00083   3.11769
   D137      -0.02107  -0.00029  -0.00010  -0.00015  -0.00025  -0.02132
   D138      -0.01319   0.00001  -0.00008   0.00361   0.00353  -0.00966
   D139       3.13041   0.00004  -0.00008   0.00419   0.00411   3.13452
   D140      -3.11520   0.00002   0.00022  -0.00304  -0.00282  -3.11802
   D141       0.02958  -0.00002   0.00017   0.00056   0.00073   0.03031
   D142       0.00401   0.00000   0.00005  -0.00049  -0.00044   0.00357
   D143      -3.13439  -0.00003   0.00000   0.00312   0.00311  -3.13128
   D144       3.11896  -0.00002  -0.00017   0.00185   0.00168   3.12064
   D145      -0.02265  -0.00001  -0.00013   0.00170   0.00156  -0.02108
   D146      -0.00042   0.00001   0.00000  -0.00061  -0.00061  -0.00103
   D147       3.14116   0.00002   0.00004  -0.00076  -0.00073   3.14043
   D148       3.08478  -0.00079  -0.00002   0.00328   0.00326   3.08804
   D149      -0.06209  -0.00039  -0.00001   0.00013   0.00012  -0.06197
   D150      -0.02158  -0.00030   0.00003   0.00278   0.00280  -0.01878
   D151       3.11473   0.00010   0.00003  -0.00037  -0.00033   3.11439
   D152      -0.02279  -0.00021   0.00005  -0.00162  -0.00158  -0.02437
   D153       3.13042  -0.00002   0.00007  -0.00238  -0.00231   3.12811
   D154       3.11680  -0.00024   0.00005  -0.00221  -0.00215   3.11465
   D155      -0.01318  -0.00005   0.00008  -0.00297  -0.00289  -0.01606
   D156      -0.00421  -0.00001  -0.00005   0.00106   0.00101  -0.00320
   D157       3.13630  -0.00002  -0.00009   0.00390   0.00381   3.14010
   D158       3.13420   0.00002   0.00001  -0.00254  -0.00253   3.13167
   D159      -0.00848   0.00001  -0.00004   0.00030   0.00026  -0.00822
   D160      -0.00299  -0.00001  -0.00004   0.00114   0.00110  -0.00189
   D161       3.13954   0.00000   0.00000  -0.00013  -0.00013   3.13942
   D162       3.13862  -0.00002  -0.00008   0.00129   0.00121   3.13983
   D163      -0.00203   0.00000  -0.00003   0.00002  -0.00001  -0.00205
   D164      -3.12098   0.00060  -0.00001  -0.00128  -0.00129  -3.12227
   D165       0.02354   0.00043  -0.00007   0.00128   0.00121   0.02475
   D166       0.02593   0.00019  -0.00002   0.00188   0.00186   0.02780
   D167      -3.11273   0.00002  -0.00008   0.00444   0.00436  -3.10837
   D168       0.01612   0.00011   0.00000  -0.00113  -0.00112   0.01500
   D169      -3.12838   0.00028   0.00006  -0.00366  -0.00360  -3.13198
   D170      -3.13706  -0.00008  -0.00002  -0.00037  -0.00039  -3.13745
   D171       0.00163   0.00010   0.00004  -0.00291  -0.00287  -0.00124
   D172       0.00077   0.00001   0.00000  -0.00053  -0.00053   0.00024
   D173      -3.14129   0.00000  -0.00004   0.00084   0.00080  -3.14049
   D174      -3.13974   0.00002   0.00005  -0.00337  -0.00332   3.14012
   D175       0.00138   0.00002   0.00001  -0.00200  -0.00199  -0.00061
   D176       0.00282   0.00000   0.00005  -0.00057  -0.00053   0.00229
   D177      -3.13831   0.00001   0.00009  -0.00194  -0.00186  -3.14016
   D178      -3.13972  -0.00001   0.00000   0.00070   0.00070  -3.13902
   D179       0.00234  -0.00001   0.00004  -0.00066  -0.00063   0.00172
   D180       3.11109   0.00040   0.00001  -0.00319  -0.00318   3.10791
   D181      -0.03742   0.00025   0.00000  -0.00648  -0.00648  -0.04390
   D182      -0.00275   0.00011   0.00006   0.00077   0.00083  -0.00193
   D183       3.13192  -0.00004   0.00005  -0.00253  -0.00248   3.12944
   D184      -0.00027  -0.00003  -0.00007  -0.00752  -0.00759  -0.00787
   D185       3.13084  -0.00015  -0.00005  -0.01266  -0.01271   3.11813
   D186      -3.13491   0.00012  -0.00007  -0.00420  -0.00426  -3.13917
   D187      -0.00379   0.00000  -0.00004  -0.00934  -0.00938  -0.01317
   D188       0.00084  -0.00008   0.00003   0.01143   0.01146   0.01230
   D189       3.14074  -0.00012   0.00032   0.01123   0.01155  -3.13090
   D190      -3.13031   0.00005   0.00000   0.01652   0.01652  -3.11380
   D191       0.00959   0.00000   0.00029   0.01632   0.01661   0.02620
   D192       0.00159   0.00012   0.00004  -0.00914  -0.00910  -0.00750
   D193       3.13975   0.00000  -0.00005  -0.00587  -0.00593   3.13382
   D194      -3.13829   0.00016  -0.00025  -0.00892  -0.00918   3.13571
   D195      -0.00013   0.00005  -0.00035  -0.00566  -0.00601  -0.00615
   D196       1.31084   0.00017   0.01218  -0.00448   0.00770   1.31855
   D197      -2.87047   0.00006   0.01211  -0.00003   0.01208  -2.85838
   D198      -0.77263  -0.00008   0.01216   0.00367   0.01582  -0.75681
   D199      -1.83248   0.00012   0.01248  -0.00469   0.00779  -1.82468
   D200       0.26940   0.00001   0.01241  -0.00024   0.01217   0.28157
   D201       2.36724  -0.00013   0.01246   0.00346   0.01591   2.38315
         Item               Value     Threshold  Converged?
 Maximum Force            0.001217     0.000450     NO 
 RMS     Force            0.000248     0.000300     YES
 Maximum Displacement     0.257064     0.001800     NO 
 RMS     Displacement     0.053225     0.001200     NO 
 Predicted change in Energy=-5.507144D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.631490   -2.696368   -1.364224
      2          9           0       -7.006738    1.272108   -1.145013
      3          9           0       -7.109500    0.441676    0.859245
      4          9           0       -5.871881    2.182758    0.457980
      5          8           0        4.295256    1.372866    0.489075
      6          8           0        2.331597   -1.623594   -1.689223
      7          8           0        4.947018   -0.045560    1.981895
      8          8           0       -2.116907   -3.588878   -2.326563
      9          8           0       -0.554155   -1.878309   -1.773012
     10          7           0       -1.350542   -3.455357    0.019755
     11          7           0       -4.014350   -2.118012   -0.329969
     12          6           0        3.326312    1.784984   -0.492962
     13          6           0        3.058973    0.693400   -1.532071
     14          6           0        2.047987    2.164342    0.274667
     15          6           0        3.957174    3.013337   -1.149458
     16          6           0        2.927070   -0.659461   -0.922639
     17          6           0        3.463785   -0.959589    0.287249
     18          6           0        1.023052    2.925706   -0.545119
     19          6           0        3.364357   -2.275680    1.001822
     20          6           0        5.423200    2.837391   -1.471421
     21          6           0        4.243995    0.085114    0.975208
     22          6           0        3.896122   -3.442080    0.169113
     23          6           0        1.954621   -2.524982    1.457753
     24          6           0       -0.112757    3.394213    0.296805
     25          6           0        5.993195    4.088964   -2.086324
     26          6           0        5.401514   -3.454861    0.130600
     27          6           0        0.977585   -2.941183    0.550307
     28          6           0        1.608820   -2.323401    2.798136
     29          6           0       -1.392189    2.857374    0.127437
     30          6           0        0.085768    4.397684    1.252982
     31          6           0       -0.360185   -3.096964    0.960022
     32          6           0        0.295910   -2.526007    3.219282
     33          6           0       -0.693296   -2.901360    2.316024
     34          6           0       -2.458632    3.318077    0.897797
     35          6           0       -0.979794    4.855093    2.024188
     36          6           0       -2.254781    4.317265    1.847389
     37          6           0       -2.933801   -1.596078   -0.960565
     38          6           0       -2.853662   -0.241381   -1.319794
     39          6           0       -3.925114    0.607426   -1.021587
     40          6           0       -5.040491    0.067989   -0.383961
     41          6           0       -5.042002   -1.303740   -0.050797
     42          6           0       -6.228924    0.960708   -0.057879
     43          1           0        3.906573    0.649240   -2.270906
     44          1           0        2.130002    0.953468   -2.105160
     45          1           0        2.351299    2.783784    1.161684
     46          1           0        1.586202    1.221757    0.670423
     47          1           0        3.381084    3.244589   -2.083597
     48          1           0        3.846448    3.875988   -0.442436
     49          1           0        0.636002    2.272065   -1.371718
     50          1           0        1.499496    3.824009   -1.025069
     51          1           0        4.016637   -2.210787    1.927589
     52          1           0        5.978212    2.588387   -0.527937
     53          1           0        5.567082    1.976028   -2.175115
     54          1           0        3.527094   -4.401287    0.619012
     55          1           0        3.490533   -3.384808   -0.875063
     56          1           0        5.464520    4.341115   -3.037253
     57          1           0        7.077443    3.946537   -2.312283
     58          1           0        5.889911    4.954249   -1.387796
     59          1           0        1.554554   -1.229193   -2.124698
     60          1           0        5.793926   -2.486046   -0.262556
     61          1           0        5.760895   -4.279253   -0.531179
     62          1           0        5.823610   -3.611942    1.152785
     63          1           0        1.261541   -3.115405   -0.502458
     64          1           0        2.374026   -2.001798    3.521726
     65          1           0       -1.559123    2.061186   -0.614187
     66          1           0        1.090044    4.824857    1.393386
     67          1           0        0.034020   -2.377754    4.278103
     68          1           0       -1.726136   -3.047886    2.665568
     69          1           0       -3.463383    2.889626    0.755843
     70          1           0       -0.814525    5.642217    2.774455
     71          1           0       -3.096149    4.679678    2.455615
     72          1           0       -1.947971   -4.186655    0.339978
     73          1           0       -1.950843    0.145035   -1.821776
     74          1           0       -3.887097    1.680794   -1.269332
     75          1           0       -5.910136   -1.761220    0.462925
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0996985      0.0534207      0.0411083
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2845.2392397028 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440447778423     A.U. after   14 cycles
             Convg  =    0.4326D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000415622   -0.000102672   -0.000695345
      2        9           0.001183554   -0.000285250   -0.000761371
      3        9          -0.001161568    0.000556906   -0.001013422
      4        9          -0.000689174   -0.001222580    0.001208364
      5        8           0.002858488    0.003109242    0.003285916
      6        8           0.002026600    0.000551067   -0.001073197
      7        8           0.001341723   -0.000397400   -0.001794545
      8        8           0.000566474   -0.000023449   -0.000031599
      9        8          -0.000484036   -0.000388442   -0.000218248
     10        7           0.001153910   -0.000297474   -0.000636870
     11        7          -0.000042209   -0.000504453    0.000376084
     12        6           0.003630116    0.000098298    0.000142033
     13        6          -0.000985881   -0.001772874    0.000971723
     14        6           0.000694138    0.000280254   -0.000960746
     15        6          -0.000338355   -0.003567746   -0.003081651
     16        6          -0.001914005    0.001081449    0.003019268
     17        6          -0.001404113    0.000023291    0.001742232
     18        6          -0.001245690    0.001566180    0.000180844
     19        6          -0.000841501   -0.000129713   -0.000642072
     20        6          -0.001564842    0.000798680   -0.001548726
     21        6           0.001331588    0.001682537    0.001008907
     22        6           0.000313147   -0.001490443    0.000076830
     23        6          -0.000332547   -0.000581592   -0.001016726
     24        6          -0.000325281    0.000649739    0.000172049
     25        6          -0.000767242   -0.000188561   -0.000464958
     26        6          -0.000758354    0.000452342   -0.000042941
     27        6          -0.000988289    0.000283816   -0.000205064
     28        6          -0.000290633    0.000177512    0.000392852
     29        6           0.000443932    0.000470781   -0.000214753
     30        6          -0.000757268    0.000003409    0.000023370
     31        6           0.000471400   -0.000092230    0.000626754
     32        6          -0.000033285   -0.000186518    0.000440039
     33        6           0.000365967    0.000040236    0.000375634
     34        6           0.000561904   -0.000148552    0.000094270
     35        6          -0.000242980   -0.000395875    0.000464179
     36        6           0.000230062   -0.000482744    0.000389924
     37        6           0.000686163    0.000577800    0.000228564
     38        6          -0.000530828    0.000669899    0.000305768
     39        6           0.000016528    0.000309688   -0.000117490
     40        6          -0.000419042   -0.000219606    0.000172473
     41        6           0.000603298    0.001065513   -0.000353175
     42        6           0.000925321    0.000395575    0.000897777
     43        1          -0.000733216   -0.000474490    0.000066296
     44        1          -0.000158964   -0.000501612    0.000010541
     45        1          -0.000153865   -0.000070993   -0.000371970
     46        1           0.000257829   -0.000032140    0.000136301
     47        1          -0.000374617   -0.000202964    0.000046262
     48        1          -0.000677629   -0.001618331   -0.000196487
     49        1          -0.000251900    0.000317683   -0.000287797
     50        1          -0.000421817    0.000878928    0.000162574
     51        1          -0.000340473   -0.000427648   -0.000142177
     52        1          -0.000890245    0.000416095    0.000159172
     53        1           0.000465806   -0.000034147    0.000052495
     54        1           0.000306453   -0.000074276    0.000218535
     55        1           0.000086222   -0.000301792   -0.000064085
     56        1          -0.000006890   -0.000044753   -0.000070451
     57        1          -0.000126570    0.000014679   -0.000075674
     58        1          -0.000100943   -0.000082734    0.000016661
     59        1           0.001230937    0.000320018   -0.000562539
     60        1          -0.000111088    0.000029725   -0.000122924
     61        1          -0.000062850    0.000161883   -0.000069384
     62        1          -0.000110108    0.000094121    0.000075463
     63        1          -0.000318193    0.000179819   -0.000019007
     64        1          -0.000057410    0.000043551    0.000086223
     65        1           0.000079587   -0.000084205   -0.000189015
     66        1          -0.000153919    0.000042044   -0.000013396
     67        1           0.000050765   -0.000021011    0.000081067
     68        1           0.000050708   -0.000137892    0.000037708
     69        1           0.000106993   -0.000287598    0.000092056
     70        1          -0.000088476   -0.000144873    0.000100619
     71        1           0.000034481   -0.000124626    0.000054105
     72        1           0.000001393   -0.000444411    0.000018371
     73        1          -0.000050794    0.000078252   -0.000291326
     74        1          -0.000176502    0.000073428   -0.000604884
     75        1          -0.000176276    0.000094231   -0.000056291
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003630116 RMS     0.000831550

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.007826288 RMS     0.000958006
 Search for a local minimum.
 Step number  55 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   44   45   46   47   49
                                                     50   48   51   52   53
                                                     55   54
 DE=  4.76D-04 DEPred=-5.51D-05 R=-8.64D+00
 Trust test=-8.64D+00 RLast= 1.30D-01 DXMaxT set to 6.34D-02
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.97871.
 Iteration  1 RMS(Cart)=  0.05195214 RMS(Int)=  0.00029162
 Iteration  2 RMS(Cart)=  0.00075448 RMS(Int)=  0.00000017
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000016
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64447   0.00038   0.00131   0.00000   0.00131   2.64578
    R2        2.67046   0.00056   0.00163   0.00000   0.00163   2.67209
    R3        3.02969   0.00040   0.00151   0.00000   0.00151   3.03121
    R4        3.31085  -0.00144  -0.00305   0.00000  -0.00305   3.30780
    R5        2.59370   0.00121   0.00132   0.00000   0.00132   2.59501
    R6        2.59514  -0.00157  -0.00176   0.00000  -0.00176   2.59338
    R7        2.59588   0.00164   0.00181   0.00000   0.00181   2.59769
    R8        2.72087   0.00232   0.00377   0.00000   0.00377   2.72464
    R9        2.60293  -0.00073  -0.00049   0.00000  -0.00049   2.60243
   R10        2.58540   0.00366   0.00393   0.00000   0.00393   2.58933
   R11        1.84089   0.00064   0.00056   0.00000   0.00056   1.84145
   R12        2.33344  -0.00223  -0.00166   0.00000  -0.00166   2.33178
   R13        2.66803   0.00173   0.00176   0.00000   0.00176   2.66979
   R14        1.88430  -0.00012  -0.00030   0.00000  -0.00030   1.88399
   R15        2.56171  -0.00047   0.00023   0.00000   0.00023   2.56194
   R16        2.53325  -0.00116  -0.00169   0.00000  -0.00169   2.53156
   R17        2.89244  -0.00149  -0.00407   0.00000  -0.00407   2.88836
   R18        2.90753  -0.00242  -0.00314   0.00000  -0.00314   2.90439
   R19        2.88938   0.00783   0.01301   0.00000   0.01301   2.90239
   R20        2.81502   0.00273   0.00294   0.00000   0.00294   2.81796
   R21        2.12647   0.00017   0.00064   0.00000   0.00064   2.12711
   R22        2.12042   0.00019   0.00071   0.00000   0.00071   2.12113
   R23        2.86729  -0.00296  -0.00387   0.00000  -0.00387   2.86342
   R24        2.12332  -0.00016   0.00041   0.00000   0.00041   2.12373
   R25        2.11981   0.00024   0.00021   0.00000   0.00021   2.12002
   R26        2.85583   0.00321   0.00450   0.00000   0.00450   2.86033
   R27        2.11950  -0.00010   0.00015   0.00000   0.00015   2.11966
   R28        2.11810   0.00134   0.00191   0.00000   0.00191   2.12001
   R29        2.56472  -0.00040  -0.00074   0.00000  -0.00074   2.56398
   R30        2.83622  -0.00272  -0.00437   0.00000  -0.00437   2.83185
   R31        2.78593  -0.00358  -0.00630   0.00000  -0.00630   2.77963
   R32        2.81461   0.00082   0.00120   0.00000   0.00120   2.81581
   R33        2.12148   0.00016   0.00016   0.00000   0.00016   2.12164
   R34        2.12483  -0.00014   0.00034   0.00000   0.00034   2.12517
   R35        2.88867  -0.00106  -0.00168   0.00000  -0.00168   2.88699
   R36        2.83924  -0.00034  -0.00011   0.00000  -0.00011   2.83913
   R37        2.14359  -0.00001   0.00021   0.00000   0.00021   2.14380
   R38        2.84680   0.00116   0.00165   0.00000   0.00165   2.84845
   R39        2.12138   0.00060   0.00088   0.00000   0.00088   2.12226
   R40        2.11939   0.00009   0.00025   0.00000   0.00025   2.11964
   R41        2.84581   0.00128   0.00241   0.00000   0.00241   2.84822
   R42        2.12009   0.00028   0.00074   0.00000   0.00074   2.12083
   R43        2.11960   0.00014   0.00061   0.00000   0.00061   2.12021
   R44        2.63973  -0.00029  -0.00058   0.00000  -0.00058   2.63914
   R45        2.64348   0.00047   0.00061   0.00000   0.00061   2.64409
   R46        2.64145   0.00104   0.00151   0.00000   0.00151   2.64296
   R47        2.64605   0.00103   0.00138   0.00000   0.00138   2.64743
   R48        2.11053   0.00008   0.00016   0.00000   0.00016   2.11070
   R49        2.11019   0.00012   0.00025   0.00000   0.00025   2.11043
   R50        2.11052   0.00011   0.00020   0.00000   0.00020   2.11072
   R51        2.11038   0.00012   0.00026   0.00000   0.00026   2.11064
   R52        2.11001   0.00016   0.00039   0.00000   0.00039   2.11040
   R53        2.11084   0.00013   0.00015   0.00000   0.00015   2.11099
   R54        2.66026   0.00064   0.00168   0.00000   0.00168   2.66194
   R55        2.08667   0.00011  -0.00008   0.00000  -0.00008   2.08659
   R56        2.63354   0.00099   0.00039   0.00000   0.00039   2.63393
   R57        2.08089   0.00010   0.00012   0.00000   0.00012   2.08101
   R58        2.63412   0.00131   0.00137   0.00000   0.00137   2.63550
   R59        2.08023   0.00011   0.00046   0.00000   0.00046   2.08069
   R60        2.63168   0.00073   0.00085   0.00000   0.00085   2.63253
   R61        2.07935   0.00016   0.00030   0.00000   0.00030   2.07965
   R62        2.66443   0.00091   0.00074   0.00000   0.00074   2.66516
   R63        2.62889   0.00118   0.00088   0.00000   0.00088   2.62977
   R64        2.08013   0.00009   0.00015   0.00000   0.00015   2.08028
   R65        2.07905   0.00011   0.00021   0.00000   0.00021   2.07926
   R66        2.63321   0.00076   0.00098   0.00000   0.00098   2.63418
   R67        2.08149   0.00013   0.00017   0.00000   0.00017   2.08165
   R68        2.63622   0.00047   0.00059   0.00000   0.00059   2.63682
   R69        2.07851   0.00019   0.00033   0.00000   0.00033   2.07884
   R70        2.07800   0.00013   0.00021   0.00000   0.00021   2.07820
   R71        2.65281  -0.00027  -0.00016   0.00000  -0.00016   2.65265
   R72        2.64387   0.00038   0.00118   0.00000   0.00118   2.64505
   R73        2.08418   0.00020   0.00030   0.00000   0.00030   2.08447
   R74        2.63319   0.00091   0.00025   0.00000   0.00025   2.63344
   R75        2.08294   0.00022  -0.00024   0.00000  -0.00024   2.08270
   R76        2.66756   0.00052   0.00215   0.00000   0.00215   2.66970
   R77        2.87565   0.00066   0.00154   0.00000   0.00154   2.87718
   R78        2.09313  -0.00019  -0.00014   0.00000  -0.00014   2.09299
    A1        2.02053   0.00011   0.00286   0.00000   0.00286   2.02339
    A2        1.93102  -0.00022  -0.00006   0.00000  -0.00006   1.93097
    A3        1.87668  -0.00035   0.00056   0.00000   0.00056   1.87723
    A4        1.97161   0.00089   0.00216   0.00000   0.00216   1.97377
    A5        1.84396   0.00042  -0.00109   0.00000  -0.00109   1.84287
    A6        1.80151  -0.00103  -0.00567   0.00000  -0.00567   1.79584
    A7        2.07518   0.00088   0.00108   0.00000   0.00108   2.07626
    A8        1.88845   0.00223   0.00795   0.00000   0.00795   1.89640
    A9        2.18664   0.00239   0.00132   0.00000   0.00132   2.18796
   A10        2.11698  -0.00126  -0.00194   0.00000  -0.00194   2.11504
   A11        1.97422  -0.00107  -0.00063   0.00000  -0.00063   1.97360
   A12        2.06469  -0.00001   0.00021   0.00000   0.00021   2.06491
   A13        1.95676  -0.00136  -0.00258   0.00000  -0.00258   1.95418
   A14        1.86440  -0.00177  -0.00417   0.00000  -0.00417   1.86024
   A15        1.81845   0.00356   0.01568   0.00000   0.01568   1.83414
   A16        1.94919   0.00286  -0.00064   0.00000  -0.00064   1.94856
   A17        1.93212  -0.00151  -0.00545   0.00000  -0.00545   1.92668
   A18        1.93793  -0.00182  -0.00189   0.00000  -0.00189   1.93604
   A19        1.96645   0.00067   0.00323   0.00000   0.00324   1.96968
   A20        1.92002  -0.00115  -0.00491   0.00000  -0.00491   1.91511
   A21        1.90291  -0.00020  -0.00204   0.00000  -0.00204   1.90087
   A22        1.87514   0.00017   0.00287   0.00000   0.00287   1.87802
   A23        1.92424   0.00025   0.00000   0.00000   0.00000   1.92424
   A24        1.87272   0.00024   0.00076   0.00000   0.00076   1.87348
   A25        1.99917  -0.00174  -0.00455   0.00000  -0.00455   1.99462
   A26        1.88127  -0.00014  -0.00260   0.00000  -0.00260   1.87867
   A27        1.88690   0.00127   0.00501   0.00000   0.00501   1.89191
   A28        1.90947   0.00009  -0.00115   0.00000  -0.00115   1.90832
   A29        1.91153   0.00077   0.00242   0.00000   0.00242   1.91395
   A30        1.87114  -0.00016   0.00118   0.00000   0.00118   1.87232
   A31        1.98035   0.00258   0.00509   0.00000   0.00510   1.98544
   A32        1.88738  -0.00084  -0.00389   0.00000  -0.00389   1.88348
   A33        1.88253  -0.00002   0.00721   0.00000   0.00721   1.88974
   A34        1.92286  -0.00127  -0.00722   0.00000  -0.00722   1.91563
   A35        1.89634  -0.00053   0.00298   0.00000   0.00298   1.89932
   A36        1.89224   0.00002  -0.00441   0.00000  -0.00441   1.88784
   A37        2.03679   0.00099  -0.00038   0.00000  -0.00038   2.03641
   A38        2.11272  -0.00031   0.00037   0.00000   0.00037   2.11309
   A39        2.13002  -0.00064   0.00032   0.00000   0.00032   2.13034
   A40        2.20452   0.00149   0.00104   0.00000   0.00104   2.20555
   A41        2.05848   0.00078   0.00071   0.00000   0.00071   2.05919
   A42        2.02003  -0.00227  -0.00176   0.00000  -0.00176   2.01827
   A43        1.94717  -0.00128  -0.00075   0.00000  -0.00075   1.94642
   A44        1.91617   0.00039   0.00108   0.00000   0.00108   1.91725
   A45        1.92333  -0.00061  -0.00463   0.00000  -0.00463   1.91870
   A46        1.91393   0.00122   0.00443   0.00000   0.00443   1.91835
   A47        1.88926   0.00046   0.00073   0.00000   0.00073   1.88999
   A48        1.87230  -0.00014  -0.00086   0.00000  -0.00086   1.87144
   A49        1.96785   0.00033  -0.00230   0.00000  -0.00230   1.96555
   A50        1.93065   0.00102  -0.00133   0.00000  -0.00133   1.92932
   A51        1.87581  -0.00099  -0.00128   0.00000  -0.00128   1.87453
   A52        1.94454  -0.00190  -0.00076   0.00000  -0.00076   1.94378
   A53        1.86314   0.00054   0.00430   0.00000   0.00430   1.86744
   A54        1.87693   0.00105   0.00176   0.00000   0.00176   1.87869
   A55        1.93615   0.00040   0.00122   0.00000   0.00122   1.93737
   A56        1.90327   0.00060   0.00353   0.00000   0.00353   1.90680
   A57        1.92575  -0.00064  -0.00425   0.00000  -0.00425   1.92149
   A58        1.91800  -0.00059  -0.00093   0.00000  -0.00093   1.91707
   A59        1.91073   0.00015   0.00035   0.00000   0.00035   1.91108
   A60        1.86874   0.00005   0.00004   0.00000   0.00004   1.86877
   A61        1.94495   0.00036   0.00108   0.00000   0.00108   1.94603
   A62        2.11473   0.00027  -0.00067   0.00000  -0.00067   2.11406
   A63        2.22277  -0.00068  -0.00056   0.00000  -0.00056   2.22221
   A64        1.94782   0.00055   0.00200   0.00000   0.00200   1.94982
   A65        1.89601  -0.00032  -0.00031   0.00000  -0.00031   1.89570
   A66        1.92023  -0.00034  -0.00202   0.00000  -0.00202   1.91822
   A67        1.90902   0.00004   0.00061   0.00000   0.00061   1.90963
   A68        1.91569  -0.00005  -0.00019   0.00000  -0.00019   1.91550
   A69        1.87343   0.00011  -0.00017   0.00000  -0.00017   1.87325
   A70        2.10433  -0.00283  -0.00196   0.00000  -0.00196   2.10237
   A71        2.09301   0.00261   0.00189   0.00000   0.00189   2.09490
   A72        2.08575   0.00022   0.00012   0.00000   0.00012   2.08587
   A73        2.10448   0.00181   0.00300   0.00000   0.00300   2.10747
   A74        2.09822  -0.00155  -0.00305   0.00000  -0.00305   2.09517
   A75        2.08031  -0.00025   0.00002   0.00000   0.00002   2.08033
   A76        1.93478   0.00001   0.00001   0.00000   0.00001   1.93480
   A77        1.92198   0.00010   0.00020   0.00000   0.00020   1.92218
   A78        1.93199   0.00008   0.00019   0.00000   0.00019   1.93218
   A79        1.89244  -0.00007  -0.00023   0.00000  -0.00023   1.89222
   A80        1.89003  -0.00005  -0.00005   0.00000  -0.00005   1.88998
   A81        1.89144  -0.00009  -0.00014   0.00000  -0.00014   1.89130
   A82        1.93146   0.00007   0.00022   0.00000   0.00022   1.93168
   A83        1.92108   0.00008  -0.00001   0.00000  -0.00001   1.92107
   A84        1.93428   0.00013   0.00059   0.00000   0.00059   1.93488
   A85        1.89522  -0.00011  -0.00064   0.00000  -0.00064   1.89458
   A86        1.88744  -0.00007   0.00018   0.00000   0.00018   1.88762
   A87        1.89328  -0.00011  -0.00038   0.00000  -0.00038   1.89290
   A88        2.10432   0.00083   0.00068   0.00000   0.00068   2.10500
   A89        2.07887  -0.00076  -0.00139   0.00000  -0.00139   2.07748
   A90        2.09948  -0.00005   0.00070   0.00000   0.00070   2.10018
   A91        2.09613  -0.00055  -0.00035   0.00000  -0.00035   2.09577
   A92        2.09433   0.00029   0.00040   0.00000   0.00040   2.09474
   A93        2.09272   0.00026  -0.00005   0.00000  -0.00005   2.09267
   A94        2.10178  -0.00025  -0.00081   0.00000  -0.00081   2.10098
   A95        2.09234   0.00019   0.00100   0.00000   0.00100   2.09333
   A96        2.08904   0.00006  -0.00017   0.00000  -0.00017   2.08887
   A97        2.10025   0.00036   0.00051   0.00000   0.00051   2.10076
   A98        2.08834  -0.00022  -0.00028   0.00000  -0.00028   2.08806
   A99        2.09459  -0.00014  -0.00023   0.00000  -0.00023   2.09436
   A100       2.09537  -0.00069  -0.00041   0.00000  -0.00041   2.09496
   A101       2.10596   0.00140   0.00140   0.00000   0.00140   2.10736
   A102       2.08182  -0.00071  -0.00097   0.00000  -0.00097   2.08084
   A103       2.10937   0.00026   0.00034   0.00000   0.00034   2.10970
   A104       2.08891  -0.00009   0.00007   0.00000   0.00007   2.08898
   A105       2.08486  -0.00017  -0.00042   0.00000  -0.00042   2.08444
   A106       2.08734  -0.00002   0.00014   0.00000   0.00014   2.08749
   A107       2.10467   0.00004   0.00010   0.00000   0.00010   2.10477
   A108       2.09116  -0.00002  -0.00024   0.00000  -0.00024   2.09092
   A109       2.09636   0.00022   0.00046   0.00000   0.00046   2.09682
   A110       2.09220   0.00017   0.00108   0.00000   0.00108   2.09328
   A111       2.09462  -0.00039  -0.00154   0.00000  -0.00154   2.09308
   A112       2.09728  -0.00007  -0.00051   0.00000  -0.00051   2.09676
   A113       2.09189   0.00006   0.00031   0.00000   0.00031   2.09220
   A114       2.09402   0.00001   0.00020   0.00000   0.00020   2.09422
   A115       2.09039   0.00000   0.00032   0.00000   0.00032   2.09071
   A116       2.09594   0.00003  -0.00003   0.00000  -0.00003   2.09591
   A117       2.09686  -0.00002  -0.00030   0.00000  -0.00030   2.09657
   A118       2.04640  -0.00056  -0.00075   0.00000  -0.00075   2.04565
   A119       2.09977  -0.00008   0.00038   0.00000   0.00038   2.10015
   A120       2.13660   0.00063   0.00047   0.00000   0.00047   2.13707
   A121       2.07968  -0.00033  -0.00055   0.00000  -0.00055   2.07913
   A122       2.09591   0.00013   0.00104   0.00000   0.00104   2.09694
   A123       2.10755   0.00021  -0.00046   0.00000  -0.00046   2.10709
   A124       2.06653  -0.00026   0.00038   0.00000   0.00038   2.06691
   A125       2.11353  -0.00028  -0.00243   0.00000  -0.00243   2.11110
   A126       2.10302   0.00055   0.00211   0.00000   0.00211   2.10512
   A127       2.07722  -0.00021  -0.00078   0.00000  -0.00077   2.07644
   A128       2.08988   0.00201   0.00588   0.00000   0.00588   2.09576
   A129       2.11608  -0.00180  -0.00511   0.00000  -0.00511   2.11098
   A130       2.14158   0.00019   0.00032   0.00000   0.00032   2.14190
   A131       2.03370  -0.00018  -0.00147   0.00000  -0.00147   2.03223
   A132       2.10791  -0.00001   0.00114   0.00000   0.00114   2.10905
   A133       1.82486  -0.00002  -0.00163   0.00000  -0.00163   1.82323
   A134       1.81616   0.00026   0.00365   0.00000   0.00365   1.81981
   A135       1.98882   0.00032   0.00048   0.00000   0.00048   1.98930
   A136       1.82565  -0.00030  -0.00306   0.00000  -0.00306   1.82259
   A137       2.00662  -0.00141  -0.00311   0.00000  -0.00311   2.00351
   A138       1.98163   0.00117   0.00364   0.00000   0.00364   1.98527
    D1        2.61286   0.00000   0.01221   0.00000   0.01221   2.62507
    D2       -0.64745   0.00053  -0.00090   0.00000  -0.00090  -0.64835
    D3        0.31572  -0.00074   0.00634   0.00000   0.00634   0.32206
    D4       -2.94460  -0.00020  -0.00677   0.00000  -0.00677  -2.95137
    D5       -1.66716  -0.00103   0.00987   0.00000   0.00987  -1.65729
    D6        1.35571  -0.00050  -0.00324   0.00000  -0.00324   1.35247
    D7        1.15807  -0.00015   0.00004   0.00000   0.00004   1.15810
    D8       -1.95338  -0.00005  -0.00370   0.00000  -0.00370  -1.95708
    D9       -2.95762   0.00003   0.00312   0.00000   0.00312  -2.95451
   D10        0.21412   0.00013  -0.00062   0.00000  -0.00062   0.21350
   D11       -0.88385   0.00074   0.00255   0.00000   0.00255  -0.88130
   D12        2.28789   0.00084  -0.00119   0.00000  -0.00119   2.28670
   D13       -0.70907   0.00007  -0.00491   0.00000  -0.00491  -0.71398
   D14        1.43150   0.00159  -0.01008   0.00000  -0.01008   1.42142
   D15       -2.79925   0.00042  -0.00664   0.00000  -0.00664  -2.80589
   D16       -2.90847   0.00019   0.00710   0.00000   0.00710  -2.90136
   D17        0.27145   0.00140   0.01072   0.00000   0.01072   0.28217
   D18       -0.75120  -0.00003  -0.00219   0.00000  -0.00219  -0.75339
   D19        2.48047  -0.00039  -0.00612   0.00000  -0.00612   2.47435
   D20       -0.92287   0.00034   0.00037   0.00000   0.00037  -0.92251
   D21        2.22726   0.00099  -0.00274   0.00000  -0.00274   2.22452
   D22        2.32899  -0.00012   0.01265   0.00000   0.01265   2.34163
   D23       -0.80407   0.00054   0.00954   0.00000   0.00954  -0.79453
   D24       -3.10374   0.00010  -0.00571   0.00000  -0.00571  -3.10945
   D25        0.00702  -0.00001  -0.00189   0.00000  -0.00189   0.00513
   D26       -0.00226  -0.00004  -0.00219   0.00000  -0.00219  -0.00445
   D27        3.13959   0.00010   0.00078   0.00000   0.00078   3.14037
   D28        0.75174  -0.00169  -0.00940   0.00000  -0.00940   0.74234
   D29       -1.34002  -0.00155  -0.01178   0.00000  -0.01178  -1.35180
   D30        2.89398  -0.00106  -0.00868   0.00000  -0.00868   2.88530
   D31       -1.34001  -0.00048  -0.00186   0.00000  -0.00186  -1.34187
   D32        2.85141  -0.00034  -0.00424   0.00000  -0.00424   2.84718
   D33        0.80223   0.00015  -0.00114   0.00000  -0.00114   0.80109
   D34        2.77416   0.00093   0.00503   0.00000   0.00503   2.77920
   D35        0.68240   0.00107   0.00266   0.00000   0.00266   0.68506
   D36       -1.36678   0.00156   0.00575   0.00000   0.00575  -1.36103
   D37        2.90519   0.00024   0.00090   0.00000   0.00090   2.90609
   D38        0.77568   0.00139   0.00728   0.00000   0.00728   0.78296
   D39       -1.24165   0.00100   0.00468   0.00000   0.00468  -1.23697
   D40       -1.23270  -0.00086  -0.00545   0.00000  -0.00545  -1.23815
   D41        2.92098   0.00028   0.00092   0.00000   0.00092   2.92190
   D42        0.90364  -0.00010  -0.00167   0.00000  -0.00167   0.90197
   D43        0.93306  -0.00209  -0.01438   0.00000  -0.01438   0.91868
   D44       -1.19645  -0.00095  -0.00800   0.00000  -0.00800  -1.20445
   D45        3.06940  -0.00133  -0.01060   0.00000  -0.01060   3.05880
   D46        0.76999   0.00094   0.02934   0.00000   0.02934   0.79933
   D47        2.90860   0.00043   0.02068   0.00000   0.02068   2.92928
   D48       -1.33157   0.00001   0.01724   0.00000   0.01724  -1.31433
   D49       -1.33675   0.00125   0.02600   0.00000   0.02600  -1.31075
   D50        0.80186   0.00073   0.01734   0.00000   0.01734   0.81919
   D51        2.84487   0.00031   0.01390   0.00000   0.01390   2.85877
   D52        2.77100  -0.00002   0.03211   0.00000   0.03211   2.80311
   D53       -1.37358  -0.00054   0.02345   0.00000   0.02345  -1.35013
   D54        0.66944  -0.00096   0.02001   0.00000   0.02001   0.68945
   D55        2.83459   0.00050   0.01360   0.00000   0.01360   2.84819
   D56       -0.39804   0.00088   0.01757   0.00000   0.01757  -0.38048
   D57       -1.33110  -0.00041   0.01143   0.00000   0.01143  -1.31967
   D58        1.71946  -0.00003   0.01540   0.00000   0.01540   1.73486
   D59        0.70434   0.00011   0.01398   0.00000   0.01398   0.71832
   D60       -2.52829   0.00049   0.01794   0.00000   0.01794  -2.51034
   D61       -3.02760   0.00176   0.02228   0.00000   0.02228  -3.00532
   D62        1.13013   0.00080   0.01643   0.00000   0.01643   1.14656
   D63       -0.92842   0.00110   0.01961   0.00000   0.01961  -0.90881
   D64       -0.91353   0.00045   0.01496   0.00000   0.01496  -0.89857
   D65       -3.03899  -0.00051   0.00911   0.00000   0.00911  -3.02988
   D66        1.18565  -0.00022   0.01229   0.00000   0.01229   1.19793
   D67        1.13267   0.00075   0.01711   0.00000   0.01711   1.14978
   D68       -0.99279  -0.00021   0.01126   0.00000   0.01126  -0.98153
   D69       -3.05134   0.00009   0.01444   0.00000   0.01444  -3.03690
   D70       -3.11945  -0.00055  -0.01433   0.00000  -0.01433  -3.13377
   D71       -1.00472  -0.00064  -0.01238   0.00000  -0.01238  -1.01710
   D72        1.04316  -0.00059  -0.01271   0.00000  -0.01271   1.03044
   D73        1.04488  -0.00033  -0.00754   0.00000  -0.00754   1.03734
   D74       -3.12358  -0.00041  -0.00559   0.00000  -0.00559  -3.12917
   D75       -1.07570  -0.00036  -0.00592   0.00000  -0.00592  -1.08162
   D76       -1.02571   0.00070   0.00024   0.00000   0.00024  -1.02548
   D77        1.08902   0.00062   0.00218   0.00000   0.00218   1.09120
   D78        3.13689   0.00067   0.00185   0.00000   0.00185   3.13874
   D79       -0.11964   0.00048  -0.00928   0.00000  -0.00928  -0.12893
   D80        3.00221   0.00014  -0.01035   0.00000  -0.01035   2.99186
   D81        3.11690   0.00002  -0.01339   0.00000  -0.01339   3.10351
   D82       -0.04444  -0.00032  -0.01445   0.00000  -0.01445  -0.05889
   D83        0.98912   0.00067   0.00537   0.00000   0.00537   0.99450
   D84       -1.20133   0.00214   0.00916   0.00000   0.00916  -1.19218
   D85        3.03752   0.00090   0.00851   0.00000   0.00851   3.04603
   D86       -2.13311   0.00098   0.00640   0.00000   0.00640  -2.12671
   D87        1.95962   0.00244   0.01018   0.00000   0.01018   1.96980
   D88       -0.08471   0.00120   0.00953   0.00000   0.00953  -0.07518
   D89        0.13399  -0.00115  -0.00091   0.00000  -0.00091   0.13309
   D90       -2.96272   0.00024   0.00329   0.00000   0.00329  -2.95944
   D91       -3.02526  -0.00142  -0.00183   0.00000  -0.00183  -3.02709
   D92        0.16121  -0.00002   0.00236   0.00000   0.00236   0.16357
   D93       -1.96034  -0.00067  -0.00634   0.00000  -0.00634  -1.96668
   D94        1.20145  -0.00059  -0.00403   0.00000  -0.00403   1.19742
   D95        0.16641  -0.00019  -0.00243   0.00000  -0.00243   0.16398
   D96       -2.95498  -0.00011  -0.00012   0.00000  -0.00012  -2.95510
   D97        2.20377   0.00058  -0.00060   0.00000  -0.00060   2.20317
   D98       -0.91762   0.00066   0.00171   0.00000   0.00171  -0.91591
   D99        1.31936  -0.00032   0.00240   0.00000   0.00240   1.32177
   D100      -2.85769  -0.00015   0.00422   0.00000   0.00422  -2.85347
   D101      -0.81158  -0.00039   0.00269   0.00000   0.00269  -0.80889
   D102      -2.78090  -0.00020  -0.00173   0.00000  -0.00173  -2.78264
   D103      -0.67477  -0.00003   0.00009   0.00000   0.00009  -0.67469
   D104       1.37134  -0.00027  -0.00144   0.00000  -0.00144   1.36989
   D105      -0.73650   0.00036   0.00255   0.00000   0.00255  -0.73396
   D106       1.36963   0.00053   0.00436   0.00000   0.00436   1.37399
   D107      -2.86745   0.00029   0.00283   0.00000   0.00283  -2.86461
   D108       1.34455   0.00123   0.00654   0.00000   0.00654   1.35109
   D109      -1.78264   0.00059   0.00222   0.00000   0.00222  -1.78043
   D110      -0.85898   0.00145   0.01114   0.00000   0.01114  -0.84785
   D111       2.29701   0.00082   0.00681   0.00000   0.00681   2.30382
   D112      -2.89500   0.00121   0.00531   0.00000   0.00531  -2.88969
   D113       0.26100   0.00058   0.00098   0.00000   0.00098   0.26198
   D114      -1.05396   0.00036   0.00368   0.00000   0.00368  -1.05028
   D115       3.13500   0.00037   0.00383   0.00000   0.00383   3.13883
   D116       1.04382   0.00036   0.00375   0.00000   0.00375   1.04756
   D117       3.12320  -0.00026  -0.00092   0.00000  -0.00092   3.12228
   D118       1.02897  -0.00025  -0.00077   0.00000  -0.00077   1.02820
   D119      -1.06222  -0.00026  -0.00085   0.00000  -0.00085  -1.06306
   D120       1.07541  -0.00008  -0.00063   0.00000  -0.00063   1.07478
   D121      -1.01882  -0.00007  -0.00048   0.00000  -0.00048  -1.01930
   D122      -3.11000  -0.00008  -0.00056   0.00000  -0.00056  -3.11056
   D123      -0.98927  -0.00003  -0.00156   0.00000  -0.00156  -0.99083
   D124      -3.08425   0.00002  -0.00090   0.00000  -0.00090  -3.08515
   D125       1.10457   0.00002  -0.00081   0.00000  -0.00081   1.10377
   D126      -3.08778   0.00000  -0.00286   0.00000  -0.00286  -3.09064
   D127       1.10043   0.00005  -0.00220   0.00000  -0.00220   1.09823
   D128      -0.99394   0.00005  -0.00211   0.00000  -0.00211  -0.99605
   D129       1.14429  -0.00012  -0.00290   0.00000  -0.00290   1.14138
   D130      -0.95069  -0.00008  -0.00224   0.00000  -0.00224  -0.95293
   D131      -3.04505  -0.00007  -0.00215   0.00000  -0.00215  -3.04720
   D132      -3.07433  -0.00094  -0.00155   0.00000  -0.00155  -3.07588
   D133       0.03290  -0.00011  -0.00195   0.00000  -0.00195   0.03095
   D134       0.05292  -0.00029   0.00277   0.00000   0.00277   0.05569
   D135      -3.12304   0.00054   0.00237   0.00000   0.00237  -3.12067
   D136       3.11769   0.00035   0.00081   0.00000   0.00081   3.11850
   D137      -0.02132   0.00044   0.00025   0.00000   0.00025  -0.02108
   D138      -0.00966  -0.00025  -0.00346   0.00000  -0.00346  -0.01311
   D139       3.13452  -0.00016  -0.00402   0.00000  -0.00402   3.13050
   D140      -3.11802   0.00010   0.00276   0.00000   0.00276  -3.11526
   D141       0.03031  -0.00004  -0.00072   0.00000  -0.00072   0.02960
   D142       0.00357   0.00001   0.00043   0.00000   0.00043   0.00401
   D143      -3.13128  -0.00013  -0.00304   0.00000  -0.00304  -3.13432
   D144       3.12064  -0.00004  -0.00164   0.00000  -0.00164   3.11899
   D145      -0.02108  -0.00003  -0.00153   0.00000  -0.00153  -0.02262
   D146      -0.00103   0.00002   0.00060   0.00000   0.00060  -0.00043
   D147       3.14043   0.00002   0.00071   0.00000   0.00071   3.14114
   D148       3.08804   0.00131  -0.00319   0.00000  -0.00319   3.08485
   D149      -0.06197   0.00067  -0.00012   0.00000  -0.00012  -0.06209
   D150      -0.01878   0.00048  -0.00274   0.00000  -0.00274  -0.02152
   D151       3.11439  -0.00016   0.00033   0.00000   0.00033   3.11472
   D152      -0.02437   0.00046   0.00154   0.00000   0.00154  -0.02282
   D153       3.12811   0.00009   0.00226   0.00000   0.00226   3.13037
   D154       3.11465   0.00036   0.00211   0.00000   0.00211   3.11675
   D155      -0.01606   0.00000   0.00282   0.00000   0.00282  -0.01324
   D156      -0.00320  -0.00003  -0.00099   0.00000  -0.00099  -0.00419
   D157       3.14010  -0.00010  -0.00372   0.00000  -0.00372   3.13638
   D158       3.13167   0.00012   0.00248   0.00000   0.00248   3.13415
   D159      -0.00822   0.00004  -0.00025   0.00000  -0.00025  -0.00847
   D160      -0.00189  -0.00003  -0.00108   0.00000  -0.00108  -0.00297
   D161       3.13942   0.00002   0.00012   0.00000   0.00012   3.13954
   D162       3.13983  -0.00003  -0.00119   0.00000  -0.00119   3.13864
   D163      -0.00205   0.00001   0.00001   0.00000   0.00001  -0.00203
   D164      -3.12227  -0.00114   0.00126   0.00000   0.00126  -3.12101
   D165       0.02475  -0.00073  -0.00118   0.00000  -0.00118   0.02357
   D166       0.02780  -0.00049  -0.00182   0.00000  -0.00182   0.02597
   D167      -3.10837  -0.00008  -0.00427   0.00000  -0.00427  -3.11264
   D168       0.01500  -0.00009   0.00110   0.00000   0.00110   0.01610
   D169      -3.13198  -0.00050   0.00352   0.00000   0.00352  -3.12845
   D170      -3.13745   0.00027   0.00039   0.00000   0.00039  -3.13707
   D171      -0.00124  -0.00014   0.00281   0.00000   0.00281   0.00157
   D172       0.00024   0.00002   0.00052   0.00000   0.00052   0.00076
   D173      -3.14049  -0.00003  -0.00078   0.00000  -0.00078  -3.14128
   D174       3.14012   0.00009   0.00325   0.00000   0.00325  -3.13981
   D175      -0.00061   0.00004   0.00195   0.00000   0.00195   0.00134
   D176       0.00229   0.00001   0.00051   0.00000   0.00051   0.00281
   D177      -3.14016   0.00006   0.00182   0.00000   0.00182  -3.13834
   D178      -3.13902  -0.00004  -0.00069   0.00000  -0.00069  -3.13970
   D179       0.00172   0.00001   0.00061   0.00000   0.00061   0.00233
   D180       3.10791  -0.00020   0.00311   0.00000   0.00311   3.11102
   D181      -0.04390   0.00009   0.00634   0.00000   0.00634  -0.03756
   D182      -0.00193  -0.00007  -0.00081   0.00000  -0.00081  -0.00274
   D183       3.12944   0.00022   0.00243   0.00000   0.00243   3.13187
   D184      -0.00787   0.00021   0.00743   0.00000   0.00743  -0.00043
   D185       3.11813   0.00026   0.01244   0.00000   0.01244   3.13057
   D186      -3.13917  -0.00008   0.00417   0.00000   0.00417  -3.13500
   D187      -0.01317  -0.00003   0.00918   0.00000   0.00918  -0.00399
   D188       0.01230  -0.00026  -0.01122   0.00000  -0.01122   0.00108
   D189      -3.13090  -0.00021  -0.01131   0.00000  -0.01131   3.14098
   D190      -3.11380  -0.00030  -0.01617   0.00000  -0.01617  -3.12996
   D191       0.02620  -0.00026  -0.01626   0.00000  -0.01626   0.00994
   D192      -0.00750   0.00018   0.00890   0.00000   0.00890   0.00140
   D193       3.13382   0.00004   0.00580   0.00000   0.00580   3.13963
   D194       3.13571   0.00013   0.00898   0.00000   0.00898  -3.13849
   D195      -0.00615  -0.00001   0.00589   0.00000   0.00589  -0.00026
   D196       1.31855   0.00077  -0.00754   0.00000  -0.00754   1.31100
   D197      -2.85838  -0.00011  -0.01183   0.00000  -0.01183  -2.87021
   D198      -0.75681  -0.00069  -0.01549   0.00000  -0.01549  -0.77229
   D199      -1.82468   0.00082  -0.00763   0.00000  -0.00763  -1.83231
   D200       0.28157  -0.00006  -0.01191   0.00000  -0.01191   0.26966
   D201       2.38315  -0.00064  -0.01557   0.00000  -0.01557   2.36757
         Item               Value     Threshold  Converged?
 Maximum Force            0.007826     0.000450     NO 
 RMS     Force            0.000958     0.000300     NO 
 Maximum Displacement     0.251645     0.001800     NO 
 RMS     Displacement     0.052092     0.001200     NO 
 Predicted change in Energy=-1.978495D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.637714   -2.731300   -1.365782
      2          9           0       -6.981355    1.295996   -1.158789
      3          9           0       -7.075228    0.462705    0.843030
      4          9           0       -5.830723    2.196354    0.444701
      5          8           0        4.295196    1.349933    0.477019
      6          8           0        2.312562   -1.656600   -1.665730
      7          8           0        4.938639   -0.057061    1.984002
      8          8           0       -2.130339   -3.636248   -2.313742
      9          8           0       -0.553692   -1.925837   -1.784763
     10          7           0       -1.369787   -3.468309    0.033502
     11          7           0       -4.013524   -2.121005   -0.338664
     12          6           0        3.319832    1.764279   -0.500641
     13          6           0        3.034603    0.666038   -1.524695
     14          6           0        2.054528    2.154000    0.279932
     15          6           0        3.939158    2.989792   -1.188732
     16          6           0        2.908044   -0.684579   -0.905427
     17          6           0        3.444427   -0.974205    0.306725
     18          6           0        1.029700    2.916554   -0.535077
     19          6           0        3.337366   -2.278297    1.037160
     20          6           0        5.390858    2.803664   -1.574699
     21          6           0        4.233181    0.069244    0.979542
     22          6           0        3.866580   -3.455053    0.219156
     23          6           0        1.923769   -2.516030    1.487087
     24          6           0       -0.080321    3.424318    0.319507
     25          6           0        5.938030    4.044076   -2.233516
     26          6           0        5.373241   -3.478038    0.185403
     27          6           0        0.955000   -2.948355    0.578793
     28          6           0        1.566760   -2.292927    2.821443
     29          6           0       -1.376416    2.916370    0.184629
     30          6           0        0.161619    4.440658    1.252887
     31          6           0       -0.387583   -3.096532    0.978513
     32          6           0        0.249545   -2.486644    3.233922
     33          6           0       -0.732539   -2.876038    2.328125
     34          6           0       -2.415913    3.419257    0.966666
     35          6           0       -0.876859    4.939048    2.036358
     36          6           0       -2.168347    4.430447    1.893652
     37          6           0       -2.930255   -1.616191   -0.978720
     38          6           0       -2.839077   -0.267042   -1.355448
     39          6           0       -3.903436    0.594588   -1.065811
     40          6           0       -5.018460    0.074773   -0.411200
     41          6           0       -5.032015   -1.294866   -0.065142
     42          6           0       -6.197292    0.978548   -0.077027
     43          1           0        3.872351    0.619329   -2.275038
     44          1           0        2.097468    0.925794   -2.085238
     45          1           0        2.374455    2.780889    1.156089
     46          1           0        1.590104    1.219180    0.691031
     47          1           0        3.329923    3.216920   -2.102735
     48          1           0        3.859687    3.863440   -0.489450
     49          1           0        0.617957    2.255986   -1.344167
     50          1           0        1.517617    3.795620   -1.038946
     51          1           0        3.985253   -2.201549    1.965239
     52          1           0        5.990497    2.563976   -0.655877
     53          1           0        5.495281    1.931918   -2.272759
     54          1           0        3.489116   -4.407868    0.676556
     55          1           0        3.464639   -3.404445   -0.827121
     56          1           0        5.365769    4.286861   -3.161475
     57          1           0        7.009480    3.892029   -2.509389
     58          1           0        5.873326    4.919405   -1.542735
     59          1           0        1.530527   -1.274313   -2.103726
     60          1           0        5.773393   -2.516465   -0.217985
     61          1           0        5.729289   -4.312243   -0.466149
     62          1           0        5.791867   -3.626503    1.210387
     63          1           0        1.249753   -3.141154   -0.467705
     64          1           0        2.326198   -1.962041    3.547018
     65          1           0       -1.579010    2.112752   -0.540268
     66          1           0        1.178802    4.845381    1.365354
     67          1           0       -0.022061   -2.319486    4.287551
     68          1           0       -1.769344   -3.011872    2.670522
     69          1           0       -3.434962    3.017272    0.850965
     70          1           0       -0.677412    5.735829    2.768151
     71          1           0       -2.988615    4.826158    2.510090
     72          1           0       -1.977949   -4.185987    0.363684
     73          1           0       -1.935487    0.105469   -1.866812
     74          1           0       -3.859511    1.661508   -1.338615
     75          1           0       -5.901354   -1.739927    0.457217
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981821      0.0537404      0.0412245
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.4450948035 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440923885129     A.U. after   14 cycles
             Convg  =    0.4005D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000282788    0.000134638   -0.000382880
      2        9           0.000174702   -0.000080938   -0.000060891
      3        9          -0.000086886    0.000367210   -0.000043820
      4        9          -0.000117030    0.000004605    0.000042269
      5        8           0.000029168    0.000125830    0.000044003
      6        8           0.000146310    0.000118554    0.000195004
      7        8           0.000031247   -0.000121657   -0.000034341
      8        8          -0.000207785   -0.000110834    0.000209746
      9        8           0.000377345   -0.000000410    0.000084088
     10        7          -0.000203726    0.000138741    0.000020027
     11        7           0.000040593   -0.000151870   -0.000000669
     12        6           0.000128246   -0.000079830    0.000157365
     13        6           0.000005914   -0.000128136    0.000023002
     14        6           0.000010971   -0.000054347   -0.000167957
     15        6           0.000143375   -0.000120527   -0.000081057
     16        6           0.000010300    0.000103226    0.000055042
     17        6          -0.000163777   -0.000293001   -0.000082459
     18        6          -0.000271627    0.000085349   -0.000053629
     19        6          -0.000168091    0.000613641    0.000141296
     20        6          -0.000009510    0.000085761   -0.000062000
     21        6           0.000055443    0.000084771   -0.000017389
     22        6          -0.000100585   -0.000142250    0.000026044
     23        6           0.000091532   -0.000215409   -0.000186254
     24        6           0.000117332    0.000107548    0.000028076
     25        6          -0.000075546   -0.000040965   -0.000058377
     26        6          -0.000048516    0.000006628   -0.000010076
     27        6           0.000079149   -0.000233929   -0.000121484
     28        6          -0.000073742    0.000101797    0.000191135
     29        6          -0.000106429    0.000089246    0.000019149
     30        6          -0.000059343    0.000011449   -0.000009552
     31        6           0.000152249   -0.000169495    0.000076889
     32        6           0.000001458   -0.000099720    0.000030196
     33        6           0.000128923    0.000127872   -0.000119931
     34        6           0.000172991   -0.000007677   -0.000023532
     35        6          -0.000038161    0.000020637    0.000008636
     36        6           0.000048365   -0.000056472    0.000025936
     37        6           0.000217159   -0.000134459    0.000092703
     38        6          -0.000026320    0.000212287    0.000134848
     39        6           0.000229793    0.000127709    0.000112219
     40        6          -0.000407176   -0.000184740   -0.000065930
     41        6           0.000084045    0.000085552   -0.000018268
     42        6           0.000009801    0.000082481    0.000039927
     43        1           0.000022393   -0.000048513    0.000009900
     44        1          -0.000032561   -0.000019711    0.000002704
     45        1           0.000014093   -0.000014926   -0.000051602
     46        1          -0.000008772    0.000054803   -0.000019800
     47        1          -0.000012766    0.000010346    0.000050177
     48        1          -0.000010728   -0.000109527    0.000043666
     49        1          -0.000005328   -0.000010651    0.000024001
     50        1           0.000053230    0.000139792    0.000060011
     51        1           0.000042512    0.000016958   -0.000086630
     52        1          -0.000035182    0.000005467    0.000014541
     53        1           0.000013730   -0.000015626    0.000029811
     54        1           0.000008141   -0.000051062    0.000077601
     55        1          -0.000042731   -0.000005674    0.000024180
     56        1           0.000000424   -0.000001542    0.000012932
     57        1           0.000009883   -0.000003374   -0.000007413
     58        1          -0.000003079    0.000011958    0.000001616
     59        1           0.000051393   -0.000050545   -0.000108589
     60        1           0.000038733    0.000012136   -0.000024433
     61        1           0.000012798    0.000001910    0.000011537
     62        1           0.000003741   -0.000026121    0.000000157
     63        1          -0.000054844    0.000137053   -0.000074177
     64        1          -0.000032406   -0.000003039   -0.000024869
     65        1           0.000017977   -0.000031290   -0.000043759
     66        1          -0.000018172    0.000009162   -0.000022589
     67        1           0.000046348    0.000036543    0.000023792
     68        1           0.000005164    0.000036170    0.000013810
     69        1           0.000049731    0.000019167   -0.000068237
     70        1          -0.000008860   -0.000017457    0.000002598
     71        1           0.000007657   -0.000007390    0.000015053
     72        1           0.000102271   -0.000232041    0.000038382
     73        1           0.000012512   -0.000062405   -0.000048714
     74        1          -0.000184987   -0.000084426    0.000012711
     75        1          -0.000101687   -0.000105008   -0.000045469
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000613641 RMS     0.000113261

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001183286 RMS     0.000240948
 Search for a local minimum.
 Step number  56 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   49
                                                     50   48   51   52   53
                                                     54   55   56
     Eigenvalues ---    0.00020   0.00125   0.00193   0.00247   0.00292
     Eigenvalues ---    0.00377   0.00395   0.00468   0.00480   0.00521
     Eigenvalues ---    0.00578   0.00666   0.00891   0.00986   0.01156
     Eigenvalues ---    0.01337   0.01459   0.01554   0.01581   0.01634
     Eigenvalues ---    0.01726   0.01822   0.01870   0.01940   0.02006
     Eigenvalues ---    0.02070   0.02135   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02158   0.02165   0.02169
     Eigenvalues ---    0.02177   0.02205   0.02213   0.02252   0.02276
     Eigenvalues ---    0.02292   0.02377   0.02420   0.02842   0.03185
     Eigenvalues ---    0.03641   0.03714   0.03802   0.03823   0.04045
     Eigenvalues ---    0.04372   0.04666   0.04829   0.04887   0.04953
     Eigenvalues ---    0.04986   0.05181   0.05283   0.05549   0.05617
     Eigenvalues ---    0.05648   0.05655   0.05691   0.05724   0.05798
     Eigenvalues ---    0.06342   0.06930   0.07468   0.08176   0.08206
     Eigenvalues ---    0.08385   0.08523   0.08617   0.09308   0.09542
     Eigenvalues ---    0.09696   0.10126   0.10612   0.10864   0.11112
     Eigenvalues ---    0.12068   0.12165   0.12206   0.12322   0.12538
     Eigenvalues ---    0.13008   0.13865   0.15422   0.15781   0.15855
     Eigenvalues ---    0.15937   0.15990   0.15994   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16005
     Eigenvalues ---    0.16009   0.16035   0.16037   0.16071   0.16171
     Eigenvalues ---    0.16441   0.16593   0.17846   0.18389   0.18998
     Eigenvalues ---    0.20207   0.20982   0.21360   0.21901   0.21992
     Eigenvalues ---    0.22098   0.22108   0.22274   0.22407   0.22495
     Eigenvalues ---    0.22812   0.23176   0.23425   0.23525   0.23571
     Eigenvalues ---    0.23772   0.23876   0.24639   0.24733   0.24929
     Eigenvalues ---    0.25059   0.25305   0.25402   0.26048   0.26295
     Eigenvalues ---    0.27130   0.27497   0.28288   0.28907   0.29371
     Eigenvalues ---    0.29603   0.29975   0.30132   0.30357   0.30588
     Eigenvalues ---    0.31749   0.31930   0.33103   0.33228   0.33698
     Eigenvalues ---    0.33800   0.33895   0.33956   0.34021   0.34088
     Eigenvalues ---    0.34127   0.34157   0.34191   0.34248   0.34259
     Eigenvalues ---    0.34268   0.34269   0.34275   0.34286   0.34344
     Eigenvalues ---    0.34510   0.34602   0.34695   0.35065   0.35123
     Eigenvalues ---    0.35188   0.35227   0.35253   0.35273   0.35280
     Eigenvalues ---    0.35307   0.35330   0.35546   0.35606   0.36062
     Eigenvalues ---    0.36280   0.36753   0.37967   0.38722   0.40459
     Eigenvalues ---    0.41416   0.42339   0.42736   0.42908   0.43446
     Eigenvalues ---    0.44735   0.45216   0.45721   0.45870   0.46112
     Eigenvalues ---    0.46410   0.46497   0.46530   0.46594   0.47490
     Eigenvalues ---    0.47808   0.48274   0.49839   0.51256   0.51564
     Eigenvalues ---    0.52029   0.52806   0.53055   0.54100   0.54570
     Eigenvalues ---    0.58317   0.62153   0.66836   0.70979   0.79885
     Eigenvalues ---    0.92589   0.95167   0.98672   1.746761000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    56   55
 RFO step:  Lambda=-2.24723286D-05.
 DIIS coeffs:      1.00024     -0.00024
 Maximum step size (   0.063) exceeded in Quadratic search.
    -- Step size scaled by   0.166
 Iteration  1 RMS(Cart)=  0.00658199 RMS(Int)=  0.00003849
 Iteration  2 RMS(Cart)=  0.00004506 RMS(Int)=  0.00000006
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000006
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64578  -0.00031   0.00000  -0.00003  -0.00003   2.64575
    R2        2.67209  -0.00038   0.00000  -0.00002  -0.00002   2.67207
    R3        3.03121  -0.00008   0.00000   0.00010   0.00010   3.03131
    R4        3.30780  -0.00009   0.00000  -0.00013  -0.00013   3.30767
    R5        2.59501   0.00015   0.00000   0.00002   0.00002   2.59503
    R6        2.59338  -0.00011   0.00000   0.00006   0.00006   2.59344
    R7        2.59769   0.00009   0.00000  -0.00003  -0.00003   2.59766
    R8        2.72464   0.00031   0.00000  -0.00008  -0.00008   2.72456
    R9        2.60243   0.00008   0.00000  -0.00003  -0.00003   2.60240
   R10        2.58933   0.00013   0.00000   0.00021   0.00021   2.58954
   R11        1.84145   0.00011   0.00000   0.00003   0.00003   1.84149
   R12        2.33178  -0.00008   0.00000  -0.00002  -0.00002   2.33175
   R13        2.66979  -0.00036   0.00000  -0.00005  -0.00005   2.66975
   R14        1.88399   0.00004   0.00000   0.00000   0.00000   1.88399
   R15        2.56194  -0.00014   0.00000   0.00013   0.00013   2.56207
   R16        2.53156  -0.00021   0.00000  -0.00013  -0.00013   2.53142
   R17        2.88836  -0.00026   0.00000  -0.00005  -0.00005   2.88831
   R18        2.90439  -0.00037   0.00000   0.00000   0.00000   2.90439
   R19        2.90239   0.00009   0.00000   0.00007   0.00007   2.90245
   R20        2.81796  -0.00011   0.00000   0.00008   0.00008   2.81804
   R21        2.12711  -0.00004   0.00000   0.00002   0.00002   2.12713
   R22        2.12113  -0.00001   0.00000  -0.00002  -0.00002   2.12111
   R23        2.86342  -0.00025   0.00000  -0.00001  -0.00001   2.86340
   R24        2.12373  -0.00004   0.00000  -0.00004  -0.00004   2.12369
   R25        2.12002   0.00001   0.00000  -0.00005  -0.00005   2.11997
   R26        2.86033   0.00012   0.00000  -0.00007  -0.00007   2.86026
   R27        2.11966  -0.00005   0.00000  -0.00006  -0.00006   2.11960
   R28        2.12001   0.00011   0.00000   0.00002   0.00002   2.12003
   R29        2.56398  -0.00017   0.00000  -0.00006  -0.00006   2.56392
   R30        2.83185   0.00001   0.00000  -0.00021  -0.00021   2.83164
   R31        2.77963  -0.00018   0.00000  -0.00015  -0.00015   2.77948
   R32        2.81581  -0.00005   0.00000  -0.00011  -0.00011   2.81569
   R33        2.12164  -0.00002   0.00000  -0.00012  -0.00012   2.12152
   R34        2.12517  -0.00013   0.00000   0.00005   0.00005   2.12522
   R35        2.88699  -0.00024   0.00000   0.00021   0.00021   2.88719
   R36        2.83913   0.00006   0.00000   0.00005   0.00005   2.83918
   R37        2.14380  -0.00009   0.00000   0.00000   0.00000   2.14380
   R38        2.84845   0.00009   0.00000   0.00004   0.00004   2.84849
   R39        2.12226   0.00003   0.00000   0.00001   0.00001   2.12227
   R40        2.11964  -0.00002   0.00000  -0.00001  -0.00001   2.11963
   R41        2.84822  -0.00001   0.00000   0.00005   0.00005   2.84827
   R42        2.12083   0.00002   0.00000  -0.00007  -0.00007   2.12076
   R43        2.12021  -0.00004   0.00000  -0.00004  -0.00004   2.12017
   R44        2.63914   0.00006   0.00000   0.00003   0.00003   2.63918
   R45        2.64409   0.00015   0.00000   0.00009   0.00009   2.64418
   R46        2.64296   0.00001   0.00000  -0.00009  -0.00009   2.64287
   R47        2.64743  -0.00002   0.00000   0.00005   0.00005   2.64747
   R48        2.11070  -0.00001   0.00000   0.00000   0.00000   2.11069
   R49        2.11043  -0.00001   0.00000  -0.00001  -0.00001   2.11043
   R50        2.11072  -0.00001   0.00000   0.00000   0.00000   2.11072
   R51        2.11064  -0.00002   0.00000   0.00001   0.00001   2.11065
   R52        2.11040   0.00000   0.00000  -0.00001  -0.00001   2.11039
   R53        2.11099  -0.00001   0.00000   0.00002   0.00002   2.11101
   R54        2.66194   0.00004   0.00000  -0.00009  -0.00009   2.66185
   R55        2.08659   0.00012   0.00000  -0.00001  -0.00001   2.08658
   R56        2.63393   0.00000   0.00000   0.00005   0.00005   2.63397
   R57        2.08101   0.00001   0.00000   0.00001   0.00001   2.08102
   R58        2.63550   0.00001   0.00000  -0.00002  -0.00002   2.63548
   R59        2.08069   0.00002   0.00000  -0.00002  -0.00002   2.08067
   R60        2.63253   0.00010   0.00000   0.00000   0.00000   2.63253
   R61        2.07965   0.00002   0.00000   0.00000   0.00000   2.07966
   R62        2.66516  -0.00010   0.00000   0.00007   0.00007   2.66523
   R63        2.62977  -0.00004   0.00000  -0.00002  -0.00002   2.62974
   R64        2.08028   0.00002   0.00000   0.00000   0.00000   2.08028
   R65        2.07926  -0.00001   0.00000  -0.00002  -0.00002   2.07924
   R66        2.63418   0.00009   0.00000   0.00001   0.00001   2.63419
   R67        2.08165   0.00005   0.00000   0.00007   0.00007   2.08172
   R68        2.63682   0.00018   0.00000   0.00006   0.00006   2.63688
   R69        2.07884   0.00002   0.00000  -0.00001  -0.00001   2.07883
   R70        2.07820   0.00002   0.00000   0.00000   0.00000   2.07821
   R71        2.65265  -0.00007   0.00000  -0.00017  -0.00017   2.65249
   R72        2.64505  -0.00012   0.00000   0.00015   0.00015   2.64519
   R73        2.08447   0.00000   0.00000  -0.00001  -0.00001   2.08447
   R74        2.63344  -0.00028   0.00000  -0.00020  -0.00020   2.63325
   R75        2.08270   0.00016   0.00000   0.00005   0.00005   2.08276
   R76        2.66970  -0.00007   0.00000   0.00022   0.00022   2.66992
   R77        2.87718  -0.00035   0.00000  -0.00002  -0.00002   2.87716
   R78        2.09299  -0.00010   0.00000  -0.00003  -0.00003   2.09296
    A1        2.02339  -0.00010   0.00000  -0.00008  -0.00008   2.02332
    A2        1.93097   0.00023   0.00000   0.00010   0.00010   1.93107
    A3        1.87723   0.00064   0.00000   0.00051   0.00051   1.87774
    A4        1.97377   0.00015   0.00000   0.00002   0.00002   1.97379
    A5        1.84287  -0.00020   0.00000  -0.00001  -0.00001   1.84286
    A6        1.79584  -0.00081   0.00000  -0.00057  -0.00057   1.79527
    A7        2.07626   0.00000   0.00000   0.00023   0.00023   2.07650
    A8        1.89640   0.00007   0.00000   0.00022   0.00022   1.89662
    A9        2.18796  -0.00097   0.00000  -0.00002  -0.00002   2.18794
   A10        2.11504   0.00043   0.00000  -0.00009  -0.00009   2.11495
   A11        1.97360   0.00049   0.00000   0.00012   0.00012   1.97372
   A12        2.06491  -0.00023   0.00000  -0.00004  -0.00004   2.06487
   A13        1.95418   0.00011   0.00000   0.00017   0.00017   1.95434
   A14        1.86024   0.00032   0.00000   0.00005   0.00005   1.86029
   A15        1.83414  -0.00012   0.00000   0.00006   0.00006   1.83419
   A16        1.94856  -0.00066   0.00000  -0.00025  -0.00025   1.94831
   A17        1.92668   0.00022   0.00000  -0.00013  -0.00013   1.92655
   A18        1.93604   0.00017   0.00000   0.00013   0.00013   1.93617
   A19        1.96968  -0.00023   0.00000   0.00022   0.00022   1.96990
   A20        1.91511   0.00016   0.00000  -0.00010  -0.00010   1.91501
   A21        1.90087  -0.00007   0.00000  -0.00004  -0.00004   1.90083
   A22        1.87802   0.00014   0.00000  -0.00009  -0.00009   1.87792
   A23        1.92424   0.00004   0.00000  -0.00001  -0.00001   1.92423
   A24        1.87348  -0.00004   0.00000   0.00001   0.00001   1.87350
   A25        1.99462  -0.00069   0.00000  -0.00020  -0.00020   1.99442
   A26        1.87867   0.00037   0.00000   0.00014   0.00014   1.87881
   A27        1.89191   0.00002   0.00000   0.00016   0.00016   1.89207
   A28        1.90832   0.00021   0.00000  -0.00020  -0.00020   1.90812
   A29        1.91395   0.00020   0.00000   0.00005   0.00005   1.91400
   A30        1.87232  -0.00009   0.00000   0.00007   0.00007   1.87239
   A31        1.98544   0.00008   0.00000  -0.00001  -0.00001   1.98543
   A32        1.88348  -0.00004   0.00000  -0.00016  -0.00016   1.88333
   A33        1.88974  -0.00002   0.00000   0.00012   0.00012   1.88986
   A34        1.91563  -0.00003   0.00000  -0.00006  -0.00006   1.91558
   A35        1.89932   0.00001   0.00000   0.00005   0.00005   1.89937
   A36        1.88784   0.00000   0.00000   0.00006   0.00006   1.88789
   A37        2.03641   0.00015   0.00000  -0.00008  -0.00008   2.03633
   A38        2.11309  -0.00028   0.00000  -0.00014  -0.00014   2.11295
   A39        2.13034   0.00013   0.00000   0.00018   0.00018   2.13051
   A40        2.20555  -0.00118   0.00000  -0.00005  -0.00005   2.20551
   A41        2.05919   0.00017   0.00000   0.00007   0.00007   2.05927
   A42        2.01827   0.00101   0.00000  -0.00003  -0.00003   2.01824
   A43        1.94642   0.00032   0.00000  -0.00017  -0.00017   1.94625
   A44        1.91725  -0.00007   0.00000   0.00013   0.00013   1.91738
   A45        1.91870  -0.00016   0.00000  -0.00011  -0.00012   1.91859
   A46        1.91835  -0.00027   0.00000   0.00008   0.00008   1.91843
   A47        1.88999   0.00013   0.00000   0.00001   0.00001   1.89000
   A48        1.87144   0.00005   0.00000   0.00007   0.00007   1.87151
   A49        1.96555   0.00008   0.00000  -0.00039  -0.00039   1.96515
   A50        1.92932  -0.00118   0.00000   0.00034   0.00034   1.92966
   A51        1.87453   0.00054   0.00000  -0.00001  -0.00001   1.87452
   A52        1.94378   0.00091   0.00000  -0.00002  -0.00002   1.94377
   A53        1.86744  -0.00032   0.00000  -0.00002  -0.00002   1.86742
   A54        1.87869  -0.00002   0.00000   0.00010   0.00010   1.87880
   A55        1.93737   0.00002   0.00000  -0.00001  -0.00001   1.93735
   A56        1.90680   0.00002   0.00000   0.00007   0.00007   1.90687
   A57        1.92149  -0.00003   0.00000  -0.00003  -0.00003   1.92146
   A58        1.91707  -0.00002   0.00000   0.00002   0.00002   1.91709
   A59        1.91108   0.00001   0.00000  -0.00002  -0.00002   1.91106
   A60        1.86877   0.00000   0.00000  -0.00002  -0.00002   1.86875
   A61        1.94603   0.00005   0.00000   0.00016   0.00016   1.94619
   A62        2.11406  -0.00024   0.00000  -0.00004  -0.00004   2.11402
   A63        2.22221   0.00020   0.00000  -0.00012  -0.00012   2.22209
   A64        1.94982   0.00005   0.00000  -0.00004  -0.00004   1.94979
   A65        1.89570  -0.00010   0.00000   0.00006   0.00006   1.89576
   A66        1.91822   0.00002   0.00000  -0.00024  -0.00024   1.91797
   A67        1.90963   0.00004   0.00000  -0.00003  -0.00003   1.90960
   A68        1.91550  -0.00005   0.00000   0.00016   0.00016   1.91566
   A69        1.87325   0.00003   0.00000   0.00009   0.00009   1.87334
   A70        2.10237   0.00026   0.00000   0.00013   0.00013   2.10250
   A71        2.09490  -0.00036   0.00000  -0.00005  -0.00005   2.09485
   A72        2.08587   0.00010   0.00000  -0.00008  -0.00008   2.08579
   A73        2.10747  -0.00037   0.00000   0.00017   0.00017   2.10764
   A74        2.09517   0.00032   0.00000  -0.00020  -0.00020   2.09497
   A75        2.08033   0.00005   0.00000   0.00003   0.00003   2.08036
   A76        1.93480   0.00000   0.00000   0.00002   0.00002   1.93482
   A77        1.92218   0.00000   0.00000   0.00002   0.00002   1.92220
   A78        1.93218   0.00000   0.00000   0.00003   0.00003   1.93221
   A79        1.89222   0.00000   0.00000  -0.00002  -0.00002   1.89220
   A80        1.88998   0.00000   0.00000  -0.00003  -0.00003   1.88995
   A81        1.89130   0.00000   0.00000  -0.00003  -0.00003   1.89127
   A82        1.93168  -0.00002   0.00000   0.00008   0.00008   1.93176
   A83        1.92107  -0.00001   0.00000   0.00006   0.00006   1.92113
   A84        1.93488  -0.00001   0.00000   0.00002   0.00002   1.93489
   A85        1.89458   0.00001   0.00000  -0.00003  -0.00003   1.89456
   A86        1.88762   0.00002   0.00000  -0.00013  -0.00013   1.88749
   A87        1.89290   0.00001   0.00000  -0.00001  -0.00001   1.89289
   A88        2.10500  -0.00025   0.00000   0.00006   0.00006   2.10506
   A89        2.07748   0.00004   0.00000   0.00005   0.00005   2.07753
   A90        2.10018   0.00020   0.00000  -0.00011  -0.00011   2.10007
   A91        2.09577  -0.00001   0.00000   0.00003   0.00003   2.09580
   A92        2.09474  -0.00003   0.00000   0.00009   0.00009   2.09483
   A93        2.09267   0.00004   0.00000  -0.00012  -0.00012   2.09255
   A94        2.10098   0.00012   0.00000  -0.00001  -0.00001   2.10097
   A95        2.09333  -0.00004   0.00000  -0.00003  -0.00003   2.09330
   A96        2.08887  -0.00008   0.00000   0.00004   0.00004   2.08891
   A97        2.10076  -0.00010   0.00000  -0.00001  -0.00001   2.10075
   A98        2.08806   0.00003   0.00000  -0.00005  -0.00005   2.08801
   A99        2.09436   0.00007   0.00000   0.00006   0.00006   2.09442
   A100       2.09496   0.00021   0.00000   0.00004   0.00004   2.09501
   A101       2.10736  -0.00037   0.00000  -0.00004  -0.00004   2.10732
   A102       2.08084   0.00016   0.00000   0.00000   0.00000   2.08084
   A103       2.10970  -0.00009   0.00000  -0.00002  -0.00002   2.10969
   A104       2.08898   0.00007   0.00000  -0.00005  -0.00005   2.08894
   A105       2.08444   0.00001   0.00000   0.00007   0.00007   2.08451
   A106       2.08749   0.00006   0.00000   0.00000   0.00000   2.08748
   A107       2.10477  -0.00002   0.00000  -0.00003  -0.00003   2.10475
   A108       2.09092  -0.00003   0.00000   0.00003   0.00003   2.09095
   A109       2.09682  -0.00011   0.00000   0.00001   0.00001   2.09683
   A110       2.09328  -0.00001   0.00000   0.00005   0.00005   2.09333
   A111       2.09308   0.00012   0.00000  -0.00006  -0.00006   2.09302
   A112       2.09676   0.00005   0.00000  -0.00003  -0.00003   2.09673
   A113       2.09220  -0.00002   0.00000   0.00003   0.00003   2.09223
   A114       2.09422  -0.00003   0.00000   0.00000   0.00000   2.09422
   A115       2.09071  -0.00001   0.00000   0.00000   0.00000   2.09071
   A116       2.09591   0.00000   0.00000   0.00000   0.00000   2.09591
   A117       2.09657   0.00000   0.00000   0.00000   0.00000   2.09657
   A118       2.04565   0.00040   0.00000  -0.00011  -0.00011   2.04554
   A119       2.10015  -0.00053   0.00000   0.00013   0.00013   2.10028
   A120       2.13707   0.00013   0.00000   0.00000   0.00000   2.13707
   A121       2.07913   0.00006   0.00000   0.00004   0.00004   2.07917
   A122       2.09694   0.00004   0.00000   0.00006   0.00006   2.09700
   A123       2.10709  -0.00010   0.00000  -0.00010  -0.00010   2.10700
   A124       2.06691  -0.00020   0.00000  -0.00001  -0.00001   2.06691
   A125       2.11110   0.00002   0.00000  -0.00027  -0.00027   2.11083
   A126       2.10512   0.00018   0.00000   0.00027   0.00027   2.10539
   A127       2.07644   0.00014   0.00000  -0.00003  -0.00003   2.07641
   A128       2.09576   0.00057   0.00000   0.00078   0.00078   2.09655
   A129       2.11098  -0.00071   0.00000  -0.00075  -0.00075   2.11023
   A130       2.14190   0.00011   0.00000   0.00004   0.00004   2.14194
   A131       2.03223   0.00007   0.00000   0.00018   0.00018   2.03241
   A132       2.10905  -0.00017   0.00000  -0.00022  -0.00022   2.10883
   A133       1.82323   0.00014   0.00000  -0.00011  -0.00011   1.82312
   A134       1.81981   0.00005   0.00000   0.00022   0.00022   1.82002
   A135       1.98930   0.00029   0.00000   0.00004   0.00004   1.98934
   A136       1.82259   0.00030   0.00000  -0.00008  -0.00008   1.82251
   A137       2.00351  -0.00069   0.00000  -0.00048  -0.00048   2.00303
   A138       1.98527  -0.00001   0.00000   0.00042   0.00042   1.98569
    D1        2.62507   0.00049   0.00000   0.00100   0.00100   2.62607
    D2       -0.64835   0.00006   0.00000   0.00119   0.00119  -0.64716
    D3        0.32206   0.00028   0.00000   0.00100   0.00100   0.32306
    D4       -2.95137  -0.00015   0.00000   0.00119   0.00119  -2.95017
    D5       -1.65729   0.00090   0.00000   0.00133   0.00133  -1.65596
    D6        1.35247   0.00047   0.00000   0.00152   0.00152   1.35399
    D7        1.15810   0.00008   0.00000  -0.00294  -0.00294   1.15517
    D8       -1.95708  -0.00019   0.00000  -0.00357  -0.00357  -1.96065
    D9       -2.95451   0.00020   0.00000  -0.00276  -0.00276  -2.95726
   D10        0.21350  -0.00007   0.00000  -0.00339  -0.00339   0.21011
   D11       -0.88130  -0.00007   0.00000  -0.00299  -0.00299  -0.88430
   D12        2.28670  -0.00034   0.00000  -0.00362  -0.00362   2.28308
   D13       -0.71398   0.00005   0.00000   0.00038   0.00038  -0.71360
   D14        1.42142  -0.00048   0.00000   0.00022   0.00022   1.42164
   D15       -2.80589  -0.00020   0.00000   0.00041   0.00041  -2.80547
   D16       -2.90136   0.00000   0.00000   0.00107   0.00107  -2.90029
   D17        0.28217  -0.00035   0.00000   0.00109   0.00109   0.28326
   D18       -0.75339   0.00006   0.00000  -0.00124  -0.00124  -0.75463
   D19        2.47435   0.00003   0.00000  -0.00070  -0.00070   2.47366
   D20       -0.92251   0.00025   0.00000  -0.00006  -0.00006  -0.92257
   D21        2.22452  -0.00015   0.00000  -0.00027  -0.00027   2.22425
   D22        2.34163   0.00064   0.00000  -0.00023  -0.00023   2.34140
   D23       -0.79453   0.00025   0.00000  -0.00044  -0.00044  -0.79497
   D24       -3.10945  -0.00034   0.00000  -0.00054  -0.00054  -3.10999
   D25        0.00513  -0.00007   0.00000   0.00011   0.00011   0.00524
   D26       -0.00445  -0.00004   0.00000  -0.00019  -0.00019  -0.00463
   D27        3.14037   0.00007   0.00000   0.00064   0.00064   3.14101
   D28        0.74234   0.00013   0.00000  -0.00139  -0.00139   0.74095
   D29       -1.35180  -0.00001   0.00000  -0.00134  -0.00135  -1.35314
   D30        2.88530  -0.00002   0.00000  -0.00128  -0.00128   2.88402
   D31       -1.34187   0.00010   0.00000  -0.00140  -0.00140  -1.34327
   D32        2.84718  -0.00004   0.00000  -0.00136  -0.00136   2.84582
   D33        0.80109  -0.00005   0.00000  -0.00130  -0.00130   0.79979
   D34        2.77920   0.00019   0.00000  -0.00130  -0.00130   2.77790
   D35        0.68506   0.00005   0.00000  -0.00125  -0.00125   0.68381
   D36       -1.36103   0.00004   0.00000  -0.00119  -0.00119  -1.36222
   D37        2.90609   0.00019   0.00000  -0.00364  -0.00364   2.90245
   D38        0.78296   0.00010   0.00000  -0.00336  -0.00336   0.77960
   D39       -1.23697   0.00000   0.00000  -0.00360  -0.00360  -1.24057
   D40       -1.23815   0.00014   0.00000  -0.00355  -0.00355  -1.24170
   D41        2.92190   0.00005   0.00000  -0.00327  -0.00327   2.91863
   D42        0.90197  -0.00006   0.00000  -0.00350  -0.00350   0.89847
   D43        0.91868   0.00007   0.00000  -0.00380  -0.00380   0.91488
   D44       -1.20445  -0.00002   0.00000  -0.00352  -0.00352  -1.20798
   D45        3.05880  -0.00012   0.00000  -0.00375  -0.00376   3.05505
   D46        0.79933  -0.00004   0.00000   0.00230   0.00230   0.80163
   D47        2.92928  -0.00006   0.00000   0.00210   0.00210   2.93138
   D48       -1.31433  -0.00009   0.00000   0.00215   0.00215  -1.31218
   D49       -1.31075  -0.00022   0.00000   0.00213   0.00213  -1.30862
   D50        0.81919  -0.00023   0.00000   0.00194   0.00194   0.82113
   D51        2.85877  -0.00027   0.00000   0.00199   0.00199   2.86076
   D52        2.80311   0.00035   0.00000   0.00245   0.00245   2.80556
   D53       -1.35013   0.00033   0.00000   0.00226   0.00226  -1.34787
   D54        0.68945   0.00030   0.00000   0.00231   0.00231   0.69176
   D55        2.84819  -0.00023   0.00000   0.00141   0.00141   2.84960
   D56       -0.38048  -0.00021   0.00000   0.00085   0.00085  -0.37963
   D57       -1.31967  -0.00007   0.00000   0.00136   0.00136  -1.31831
   D58        1.73486  -0.00006   0.00000   0.00080   0.00080   1.73565
   D59        0.71832  -0.00001   0.00000   0.00132   0.00132   0.71964
   D60       -2.51034   0.00000   0.00000   0.00075   0.00075  -2.50959
   D61       -3.00532  -0.00043   0.00000  -0.00504  -0.00504  -3.01036
   D62        1.14656  -0.00025   0.00000  -0.00511  -0.00511   1.14145
   D63       -0.90881  -0.00016   0.00000  -0.00521  -0.00521  -0.91402
   D64       -0.89857  -0.00026   0.00000  -0.00513  -0.00513  -0.90371
   D65       -3.02988  -0.00007   0.00000  -0.00521  -0.00521  -3.03509
   D66        1.19793   0.00001   0.00000  -0.00530  -0.00530   1.19263
   D67        1.14978  -0.00012   0.00000  -0.00514  -0.00514   1.14464
   D68       -0.98153   0.00006   0.00000  -0.00522  -0.00522  -0.98675
   D69       -3.03690   0.00014   0.00000  -0.00531  -0.00531  -3.04221
   D70       -3.13377  -0.00003   0.00000   0.00105   0.00105  -3.13272
   D71       -1.01710  -0.00003   0.00000   0.00111   0.00111  -1.01599
   D72        1.03044  -0.00003   0.00000   0.00110   0.00110   1.03155
   D73        1.03734   0.00000   0.00000   0.00130   0.00130   1.03865
   D74       -3.12917   0.00000   0.00000   0.00136   0.00136  -3.12781
   D75       -1.08162  -0.00001   0.00000   0.00136   0.00136  -1.08027
   D76       -1.02548   0.00001   0.00000   0.00123   0.00123  -1.02424
   D77        1.09120   0.00001   0.00000   0.00129   0.00129   1.09249
   D78        3.13874   0.00001   0.00000   0.00129   0.00129   3.14003
   D79       -0.12893  -0.00017   0.00000   0.00024   0.00024  -0.12869
   D80        2.99186   0.00005   0.00000  -0.00004  -0.00004   2.99182
   D81        3.10351  -0.00020   0.00000   0.00082   0.00082   3.10433
   D82       -0.05889   0.00001   0.00000   0.00055   0.00055  -0.05834
   D83        0.99450  -0.00012   0.00000   0.00050   0.00050   0.99500
   D84       -1.19218  -0.00047   0.00000   0.00055   0.00055  -1.19162
   D85        3.04603  -0.00012   0.00000   0.00025   0.00025   3.04628
   D86       -2.12671  -0.00032   0.00000   0.00077   0.00077  -2.12595
   D87        1.96980  -0.00067   0.00000   0.00082   0.00082   1.97062
   D88       -0.07518  -0.00032   0.00000   0.00052   0.00052  -0.07466
   D89        0.13309   0.00025   0.00000  -0.00159  -0.00159   0.13150
   D90       -2.95944  -0.00015   0.00000  -0.00157  -0.00157  -2.96101
   D91       -3.02709   0.00042   0.00000  -0.00184  -0.00184  -3.02893
   D92        0.16357   0.00001   0.00000  -0.00182  -0.00182   0.16175
   D93       -1.96668   0.00002   0.00000   0.00227   0.00227  -1.96442
   D94        1.19742   0.00005   0.00000   0.00218   0.00218   1.19960
   D95        0.16398  -0.00004   0.00000   0.00238   0.00238   0.16636
   D96       -2.95510  -0.00002   0.00000   0.00229   0.00229  -2.95281
   D97        2.20317  -0.00006   0.00000   0.00251   0.00251   2.20568
   D98       -0.91591  -0.00004   0.00000   0.00242   0.00242  -0.91349
   D99        1.32177   0.00042   0.00000  -0.00107  -0.00107   1.32070
   D100      -2.85347   0.00043   0.00000  -0.00109  -0.00109  -2.85456
   D101      -0.80889   0.00043   0.00000  -0.00108  -0.00108  -0.80997
   D102      -2.78264  -0.00038   0.00000  -0.00093  -0.00093  -2.78356
   D103      -0.67469  -0.00036   0.00000  -0.00095  -0.00095  -0.67564
   D104       1.36989  -0.00037   0.00000  -0.00094  -0.00094   1.36895
   D105      -0.73396  -0.00009   0.00000  -0.00082  -0.00082  -0.73478
   D106       1.37399  -0.00008   0.00000  -0.00084  -0.00084   1.37315
   D107      -2.86461  -0.00008   0.00000  -0.00083  -0.00083  -2.86545
   D108       1.35109  -0.00066   0.00000   0.00012   0.00012   1.35121
   D109      -1.78043  -0.00034   0.00000  -0.00022  -0.00022  -1.78065
   D110      -0.84785  -0.00055   0.00000   0.00038   0.00038  -0.84746
   D111       2.30382  -0.00023   0.00000   0.00005   0.00005   2.30387
   D112      -2.88969  -0.00066   0.00000   0.00035   0.00035  -2.88934
   D113       0.26198  -0.00034   0.00000   0.00002   0.00002   0.26199
   D114      -1.05028   0.00002   0.00000   0.00080   0.00080  -1.04947
   D115       3.13883   0.00002   0.00000   0.00080   0.00080   3.13962
   D116       1.04756   0.00002   0.00000   0.00080   0.00080   1.04836
   D117       3.12228   0.00000   0.00000   0.00072   0.00072   3.12300
   D118       1.02820   0.00000   0.00000   0.00071   0.00071   1.02891
   D119      -1.06306   0.00000   0.00000   0.00071   0.00071  -1.06235
   D120       1.07478   0.00000   0.00000   0.00074   0.00074   1.07553
   D121      -1.01930   0.00000   0.00000   0.00074   0.00074  -1.01856
   D122      -3.11056   0.00000   0.00000   0.00074   0.00074  -3.10982
   D123      -0.99083  -0.00005   0.00000   0.00063   0.00063  -0.99020
   D124      -3.08515  -0.00004   0.00000   0.00057   0.00057  -3.08457
   D125       1.10377  -0.00005   0.00000   0.00054   0.00054   1.10430
   D126      -3.09064   0.00001   0.00000   0.00060   0.00060  -3.09005
   D127       1.09823   0.00002   0.00000   0.00054   0.00054   1.09877
   D128      -0.99605   0.00002   0.00000   0.00050   0.00050  -0.99554
   D129       1.14138  -0.00002   0.00000   0.00041   0.00041   1.14179
   D130      -0.95293  -0.00001   0.00000   0.00035   0.00035  -0.95258
   D131      -3.04720  -0.00002   0.00000   0.00032   0.00032  -3.04689
   D132      -3.07588   0.00060   0.00000  -0.00047  -0.00047  -3.07635
   D133       0.03095   0.00014   0.00000  -0.00032  -0.00032   0.03062
   D134       0.05569   0.00028   0.00000  -0.00014  -0.00014   0.05555
   D135      -3.12067  -0.00018   0.00000   0.00001   0.00001  -3.12066
   D136       3.11850  -0.00031   0.00000   0.00076   0.00076   3.11926
   D137      -0.02108  -0.00028   0.00000   0.00072   0.00072  -0.02035
   D138      -0.01311   0.00000   0.00000   0.00043   0.00043  -0.01269
   D139       3.13050   0.00003   0.00000   0.00039   0.00039   3.13088
   D140      -3.11526   0.00002   0.00000  -0.00007  -0.00007  -3.11534
   D141       0.02960  -0.00002   0.00000  -0.00014  -0.00014   0.02946
   D142       0.00401   0.00000   0.00000   0.00001   0.00001   0.00402
   D143      -3.13432  -0.00004   0.00000  -0.00005  -0.00005  -3.13437
   D144       3.11899  -0.00002   0.00000   0.00009   0.00009   3.11908
   D145      -0.02262  -0.00001   0.00000   0.00005   0.00005  -0.02257
   D146      -0.00043   0.00001   0.00000   0.00000   0.00000  -0.00043
   D147       3.14114   0.00002   0.00000  -0.00004  -0.00004   3.14110
   D148       3.08485  -0.00076   0.00000  -0.00047  -0.00047   3.08438
   D149      -0.06209  -0.00037   0.00000  -0.00026  -0.00026  -0.06236
   D150      -0.02152  -0.00029   0.00000  -0.00062  -0.00062  -0.02215
   D151       3.11472   0.00010   0.00000  -0.00042  -0.00042   3.11430
   D152      -0.02282  -0.00020   0.00000  -0.00031  -0.00031  -0.02314
   D153       3.13037  -0.00002   0.00000  -0.00048  -0.00048   3.12989
   D154       3.11675  -0.00023   0.00000  -0.00027  -0.00027   3.11648
   D155      -0.01324  -0.00005   0.00000  -0.00044  -0.00044  -0.01368
   D156      -0.00419  -0.00001   0.00000  -0.00004  -0.00004  -0.00422
   D157       3.13638  -0.00003   0.00000  -0.00006  -0.00006   3.13632
   D158       3.13415   0.00003   0.00000   0.00003   0.00003   3.13417
   D159      -0.00847   0.00001   0.00000   0.00000   0.00000  -0.00847
   D160      -0.00297  -0.00001   0.00000   0.00001   0.00001  -0.00296
   D161       3.13954   0.00000   0.00000   0.00002   0.00002   3.13957
   D162       3.13864  -0.00002   0.00000   0.00005   0.00005   3.13870
   D163      -0.00203   0.00000   0.00000   0.00007   0.00007  -0.00197
   D164      -3.12101   0.00058   0.00000   0.00058   0.00058  -3.12043
   D165       0.02357   0.00041   0.00000   0.00075   0.00075   0.02432
   D166       0.02597   0.00019   0.00000   0.00037   0.00037   0.02634
   D167      -3.11264   0.00002   0.00000   0.00055   0.00055  -3.11209
   D168       0.01610   0.00011   0.00000  -0.00009  -0.00009   0.01601
   D169      -3.12845   0.00027   0.00000  -0.00026  -0.00026  -3.12872
   D170      -3.13707  -0.00007   0.00000   0.00008   0.00008  -3.13699
   D171       0.00157   0.00009   0.00000  -0.00010  -0.00010   0.00147
   D172       0.00076   0.00001   0.00000   0.00005   0.00005   0.00081
   D173      -3.14128   0.00000   0.00000   0.00010   0.00010  -3.14118
   D174      -3.13981   0.00002   0.00000   0.00007   0.00007  -3.13974
   D175       0.00134   0.00002   0.00000   0.00012   0.00012   0.00146
   D176       0.00281   0.00000   0.00000  -0.00004  -0.00004   0.00277
   D177      -3.13834   0.00001   0.00000  -0.00008  -0.00008  -3.13843
   D178      -3.13970  -0.00001   0.00000  -0.00005  -0.00005  -3.13975
   D179       0.00233  -0.00001   0.00000  -0.00010  -0.00010   0.00223
   D180       3.11102   0.00039   0.00000   0.00074   0.00074   3.11176
   D181      -0.03756   0.00025   0.00000   0.00044   0.00044  -0.03712
   D182      -0.00274   0.00011   0.00000   0.00008   0.00008  -0.00266
   D183       3.13187  -0.00004   0.00000  -0.00022  -0.00022   3.13164
   D184      -0.00043  -0.00003   0.00000  -0.00019  -0.00019  -0.00062
   D185       3.13057  -0.00015   0.00000  -0.00069  -0.00069   3.12988
   D186      -3.13500   0.00012   0.00000   0.00011   0.00011  -3.13488
   D187      -0.00399   0.00000   0.00000  -0.00039  -0.00039  -0.00438
   D188       0.00108  -0.00008   0.00000   0.00012   0.00012   0.00120
   D189       3.14098  -0.00013   0.00000   0.00086   0.00086  -3.14135
   D190      -3.12996   0.00004   0.00000   0.00063   0.00063  -3.12934
   D191       0.00994   0.00000   0.00000   0.00136   0.00136   0.01130
   D192       0.00140   0.00012   0.00000   0.00007   0.00007   0.00147
   D193       3.13963   0.00000   0.00000  -0.00079  -0.00079   3.13884
   D194      -3.13849   0.00016   0.00000  -0.00068  -0.00067  -3.13916
   D195      -0.00026   0.00004   0.00000  -0.00153  -0.00153  -0.00179
   D196       1.31100   0.00019   0.00000   0.02390   0.02390   1.33491
   D197      -2.87021   0.00006   0.00000   0.02341   0.02341  -2.84680
   D198      -0.77229  -0.00009   0.00000   0.02327   0.02327  -0.74903
   D199      -1.83231   0.00014   0.00000   0.02465   0.02465  -1.80766
   D200       0.26966   0.00001   0.00000   0.02416   0.02416   0.29382
   D201       2.36757  -0.00014   0.00000   0.02402   0.02402   2.39159
         Item               Value     Threshold  Converged?
 Maximum Force            0.001183     0.000450     NO 
 RMS     Force            0.000241     0.000300     YES
 Maximum Displacement     0.046530     0.001800     NO 
 RMS     Displacement     0.006587     0.001200     NO 
 Predicted change in Energy=-9.834071D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.639821   -2.730582   -1.368721
      2          9           0       -6.994615    1.279563   -1.150588
      3          9           0       -7.059885    0.474848    0.863956
      4          9           0       -5.828810    2.208394    0.425713
      5          8           0        4.296236    1.346876    0.479745
      6          8           0        2.310952   -1.657125   -1.663907
      7          8           0        4.934257   -0.060302    1.988991
      8          8           0       -2.132765   -3.634245   -2.317717
      9          8           0       -0.554945   -1.925701   -1.786569
     10          7           0       -1.373165   -3.468958    0.030145
     11          7           0       -4.016435   -2.119984   -0.343893
     12          6           0        3.322850    1.762917   -0.499104
     13          6           0        3.035585    0.664765   -1.522646
     14          6           0        2.057716    2.156275    0.279919
     15          6           0        3.945888    2.986305   -1.187703
     16          6           0        2.906737   -0.685545   -0.903077
     17          6           0        3.441829   -0.975807    0.309457
     18          6           0        1.037938    2.925068   -0.535548
     19          6           0        3.333135   -2.279902    1.039421
     20          6           0        5.396507    2.795029   -1.575068
     21          6           0        4.231031    0.066677    0.983067
     22          6           0        3.863002   -3.456470    0.221366
     23          6           0        1.918918   -2.517484    1.487572
     24          6           0       -0.075075    3.429735    0.316872
     25          6           0        5.947890    4.034077   -2.232995
     26          6           0        5.369709   -3.479090    0.188319
     27          6           0        0.951066   -2.949512    0.578131
     28          6           0        1.560440   -2.294901    2.821672
     29          6           0       -1.370843    2.922903    0.175291
     30          6           0        0.163974    4.442204    1.255227
     31          6           0       -0.391861   -3.098053    0.976393
     32          6           0        0.242882   -2.489323    3.232806
     33          6           0       -0.738183   -2.878550    2.325853
     34          6           0       -2.412927    3.423071    0.955612
     35          6           0       -0.877086    4.937877    2.036994
     36          6           0       -2.168284    4.430376    1.887594
     37          6           0       -2.931172   -1.614670   -0.980313
     38          6           0       -2.836902   -0.264319   -1.351603
     39          6           0       -3.900106    0.598264   -1.060190
     40          6           0       -5.017114    0.078025   -0.409530
     41          6           0       -5.033793   -1.293056   -0.068890
     42          6           0       -6.195758    0.981567   -0.074116
     43          1           0        3.873222    0.616358   -2.273020
     44          1           0        2.098881    0.925992   -2.083206
     45          1           0        2.378441    2.780026    1.157996
     46          1           0        1.588401    1.222640    0.688072
     47          1           0        3.336616    3.215417   -2.101149
     48          1           0        3.870130    3.860293   -0.488413
     49          1           0        0.628891    2.269901   -1.350288
     50          1           0        1.529708    3.806230   -1.032018
     51          1           0        3.980042   -2.203767    1.968232
     52          1           0        5.996036    2.551971   -0.657055
     53          1           0        5.496963    1.923684   -2.274205
     54          1           0        3.485592   -4.409459    0.678356
     55          1           0        3.461385   -3.405519   -0.824997
     56          1           0        5.375280    4.280560   -3.159762
     57          1           0        7.018281    3.877957   -2.510683
     58          1           0        5.887889    4.908730   -1.540936
     59          1           0        1.529187   -1.274503   -2.102133
     60          1           0        5.769929   -2.517118   -0.214071
     61          1           0        5.726318   -4.312693   -0.463688
     62          1           0        5.787897   -3.628215    1.213397
     63          1           0        1.246827   -3.141945   -0.468142
     64          1           0        2.318929   -1.963903    3.548193
     65          1           0       -1.571136    2.122352   -0.553613
     66          1           0        1.180951    4.845953    1.372943
     67          1           0       -0.029694   -2.322998    4.286315
     68          1           0       -1.775220   -3.015199    2.667193
     69          1           0       -3.431781    3.022051    0.834625
     70          1           0       -0.679955    5.731618    2.772702
     71          1           0       -2.990591    4.823875    2.502733
     72          1           0       -1.981570   -4.187075    0.358921
     73          1           0       -1.931761    0.108602   -1.859909
     74          1           0       -3.853191    1.666271   -1.328311
     75          1           0       -5.904608   -1.738176    0.450925
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981657      0.0537410      0.0412213
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.3689930241 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440933669463     A.U. after   13 cycles
             Convg  =    0.4990D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000284864    0.000124460   -0.000355864
      2        9           0.000151927   -0.000079784   -0.000041792
      3        9          -0.000070091    0.000362584   -0.000037174
      4        9          -0.000102411    0.000017313    0.000022868
      5        8          -0.000038996    0.000113422    0.000072389
      6        8           0.000072844    0.000064914    0.000227479
      7        8          -0.000015556   -0.000135924   -0.000024022
      8        8          -0.000205701   -0.000120494    0.000225817
      9        8           0.000369381    0.000003151    0.000088315
     10        7          -0.000178505    0.000192653   -0.000018324
     11        7           0.000031224   -0.000131292   -0.000010343
     12        6           0.000134787   -0.000080217    0.000157143
     13        6           0.000050409   -0.000074940    0.000033534
     14        6          -0.000013899   -0.000065675   -0.000182779
     15        6           0.000161711   -0.000116075   -0.000039397
     16        6           0.000075861    0.000110853   -0.000074997
     17        6          -0.000141967   -0.000343365   -0.000124920
     18        6          -0.000288745    0.000090179   -0.000061381
     19        6          -0.000096912    0.000712599    0.000146859
     20        6          -0.000044498    0.000090961   -0.000058174
     21        6           0.000051415    0.000050241   -0.000020390
     22        6          -0.000129922   -0.000179296    0.000069190
     23        6           0.000077476   -0.000215130   -0.000133147
     24        6           0.000081675    0.000063981    0.000066485
     25        6          -0.000071767   -0.000034900   -0.000053251
     26        6          -0.000044407   -0.000005723   -0.000003486
     27        6           0.000028581   -0.000205645   -0.000124309
     28        6          -0.000068322    0.000111540    0.000152348
     29        6          -0.000082241    0.000091846    0.000001174
     30        6          -0.000043755    0.000004172   -0.000000790
     31        6           0.000172826   -0.000217095    0.000129660
     32        6          -0.000018918   -0.000081688    0.000014461
     33        6           0.000128322    0.000145349   -0.000136418
     34        6           0.000184426   -0.000034894   -0.000005166
     35        6          -0.000013855    0.000027688   -0.000002501
     36        6           0.000030039   -0.000044556    0.000023926
     37        6           0.000257296   -0.000128188    0.000081249
     38        6          -0.000031782    0.000163390    0.000144348
     39        6           0.000194998    0.000151324    0.000093145
     40        6          -0.000361724   -0.000152749   -0.000062722
     41        6           0.000045796    0.000033930    0.000011894
     42        6           0.000011836    0.000070422    0.000035781
     43        1           0.000048013   -0.000036336    0.000003073
     44        1          -0.000020761   -0.000010603   -0.000001493
     45        1           0.000005874   -0.000016669   -0.000040588
     46        1          -0.000006575    0.000068115   -0.000017630
     47        1          -0.000001068   -0.000008221    0.000034970
     48        1           0.000001817   -0.000091378    0.000051280
     49        1           0.000011573    0.000000718   -0.000001141
     50        1           0.000066149    0.000145155    0.000056538
     51        1           0.000062661    0.000018768   -0.000076919
     52        1          -0.000034593   -0.000002995    0.000013809
     53        1          -0.000003163   -0.000011166    0.000018490
     54        1           0.000023004   -0.000049089    0.000085457
     55        1          -0.000046425    0.000017399    0.000010893
     56        1           0.000004720    0.000001238    0.000012412
     57        1           0.000010072    0.000000274   -0.000005625
     58        1           0.000001394    0.000013345    0.000005859
     59        1           0.000009125   -0.000057530   -0.000093034
     60        1           0.000050003    0.000007446   -0.000029600
     61        1           0.000019961    0.000001131    0.000010719
     62        1           0.000013973   -0.000027526   -0.000000988
     63        1          -0.000062517    0.000139472   -0.000078338
     64        1          -0.000034762    0.000009989   -0.000035814
     65        1           0.000010929   -0.000032551   -0.000038179
     66        1          -0.000016381    0.000006211   -0.000020203
     67        1           0.000048196    0.000028152    0.000019468
     68        1           0.000005058    0.000024037    0.000014153
     69        1           0.000028840    0.000023592   -0.000066902
     70        1          -0.000008740   -0.000017362    0.000003873
     71        1           0.000005789   -0.000009686    0.000011806
     72        1           0.000096027   -0.000233223    0.000046046
     73        1           0.000014239   -0.000056905   -0.000061478
     74        1          -0.000175346   -0.000096627    0.000004671
     75        1          -0.000091078   -0.000096515   -0.000062304
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000712599 RMS     0.000114027

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001105778 RMS     0.000224082
 Search for a local minimum.
 Step number  57 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   44   46   47   49   48
                                                     51   52   53   54   55
                                                     56   57
 DE= -9.78D-06 DEPred=-9.83D-06 R= 9.95D-01
 SS=  1.41D+00  RLast= 6.34D-02 DXNew= 1.0667D-01 1.9027D-01
 Trust test= 9.95D-01 RLast= 6.34D-02 DXMaxT set to 1.07D-01
     Eigenvalues ---    0.00022   0.00127   0.00198   0.00247   0.00302
     Eigenvalues ---    0.00375   0.00385   0.00469   0.00477   0.00521
     Eigenvalues ---    0.00570   0.00667   0.00891   0.00970   0.01155
     Eigenvalues ---    0.01336   0.01459   0.01558   0.01581   0.01632
     Eigenvalues ---    0.01734   0.01823   0.01880   0.01937   0.02014
     Eigenvalues ---    0.02086   0.02134   0.02154   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02159   0.02165   0.02168
     Eigenvalues ---    0.02178   0.02205   0.02217   0.02256   0.02277
     Eigenvalues ---    0.02299   0.02389   0.02413   0.02842   0.03190
     Eigenvalues ---    0.03667   0.03714   0.03809   0.03822   0.04045
     Eigenvalues ---    0.04366   0.04661   0.04834   0.04883   0.04960
     Eigenvalues ---    0.04987   0.05194   0.05293   0.05548   0.05616
     Eigenvalues ---    0.05653   0.05662   0.05692   0.05724   0.05798
     Eigenvalues ---    0.06365   0.06915   0.07492   0.08181   0.08220
     Eigenvalues ---    0.08383   0.08520   0.08629   0.09320   0.09541
     Eigenvalues ---    0.09800   0.10137   0.10640   0.10861   0.11094
     Eigenvalues ---    0.12071   0.12163   0.12260   0.12332   0.12605
     Eigenvalues ---    0.13007   0.13850   0.15465   0.15769   0.15842
     Eigenvalues ---    0.15948   0.15988   0.15993   0.15996   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16006
     Eigenvalues ---    0.16009   0.16029   0.16040   0.16067   0.16178
     Eigenvalues ---    0.16437   0.16642   0.17878   0.18464   0.18966
     Eigenvalues ---    0.20217   0.20886   0.21379   0.21898   0.21986
     Eigenvalues ---    0.22060   0.22105   0.22262   0.22416   0.22515
     Eigenvalues ---    0.22815   0.23128   0.23332   0.23525   0.23581
     Eigenvalues ---    0.23761   0.23807   0.24638   0.24736   0.24919
     Eigenvalues ---    0.25258   0.25338   0.25383   0.25992   0.26381
     Eigenvalues ---    0.26846   0.27458   0.28306   0.29042   0.29365
     Eigenvalues ---    0.29604   0.29941   0.30135   0.30362   0.30631
     Eigenvalues ---    0.31848   0.31958   0.33093   0.33226   0.33733
     Eigenvalues ---    0.33857   0.33902   0.33966   0.34031   0.34098
     Eigenvalues ---    0.34129   0.34164   0.34201   0.34248   0.34262
     Eigenvalues ---    0.34268   0.34271   0.34283   0.34288   0.34344
     Eigenvalues ---    0.34522   0.34614   0.34753   0.35124   0.35167
     Eigenvalues ---    0.35189   0.35225   0.35268   0.35274   0.35294
     Eigenvalues ---    0.35305   0.35318   0.35591   0.35612   0.36098
     Eigenvalues ---    0.36374   0.36735   0.38042   0.39583   0.40714
     Eigenvalues ---    0.41387   0.42338   0.42735   0.42905   0.43515
     Eigenvalues ---    0.45097   0.45367   0.45780   0.45869   0.46105
     Eigenvalues ---    0.46404   0.46495   0.46544   0.46620   0.47529
     Eigenvalues ---    0.47848   0.48301   0.49946   0.51371   0.51636
     Eigenvalues ---    0.52580   0.52758   0.53489   0.54663   0.54727
     Eigenvalues ---    0.58329   0.62634   0.66928   0.71014   0.79778
     Eigenvalues ---    0.94462   0.95463   0.98591   1.568971000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    57   56   55
 RFO step:  Lambda=-2.15039534D-05.
 DIIS coeffs:      5.62120     -4.65114      0.02994
 Maximum step size (   0.107) exceeded in Quadratic search.
    -- Step size scaled by   0.277
 Iteration  1 RMS(Cart)=  0.01105482 RMS(Int)=  0.00012549
 Iteration  2 RMS(Cart)=  0.00014780 RMS(Int)=  0.00000027
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000027
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64575  -0.00033  -0.00005  -0.00018  -0.00023   2.64552
    R2        2.67207  -0.00038  -0.00004  -0.00026  -0.00031   2.67176
    R3        3.03131  -0.00008   0.00011   0.00010   0.00022   3.03152
    R4        3.30767  -0.00007  -0.00014   0.00016   0.00002   3.30769
    R5        2.59503   0.00013   0.00001  -0.00004  -0.00002   2.59501
    R6        2.59344  -0.00009   0.00009   0.00013   0.00022   2.59367
    R7        2.59766   0.00007  -0.00005  -0.00010  -0.00015   2.59751
    R8        2.72456   0.00030  -0.00013  -0.00007  -0.00020   2.72436
    R9        2.60240   0.00006  -0.00004   0.00000  -0.00004   2.60236
   R10        2.58954   0.00000   0.00024  -0.00027  -0.00003   2.58951
   R11        1.84149   0.00009   0.00004  -0.00002   0.00001   1.84150
   R12        2.33175  -0.00006  -0.00002  -0.00001  -0.00003   2.33173
   R13        2.66975  -0.00032  -0.00008  -0.00004  -0.00012   2.66963
   R14        1.88399   0.00004   0.00000   0.00006   0.00006   1.88405
   R15        2.56207  -0.00015   0.00017   0.00000   0.00017   2.56224
   R16        2.53142  -0.00020  -0.00016  -0.00008  -0.00023   2.53119
   R17        2.88831  -0.00018  -0.00003   0.00011   0.00008   2.88839
   R18        2.90439  -0.00036   0.00002  -0.00003  -0.00001   2.90438
   R19        2.90245   0.00006  -0.00002  -0.00008  -0.00010   2.90235
   R20        2.81804  -0.00016   0.00008  -0.00017  -0.00009   2.81795
   R21        2.12713  -0.00005   0.00002  -0.00004  -0.00003   2.12710
   R22        2.12111  -0.00001  -0.00003   0.00002  -0.00001   2.12110
   R23        2.86340  -0.00023   0.00001   0.00001   0.00002   2.86342
   R24        2.12369  -0.00003  -0.00005   0.00003  -0.00002   2.12367
   R25        2.11997   0.00002  -0.00007   0.00001  -0.00006   2.11991
   R26        2.86026   0.00015  -0.00013   0.00010  -0.00003   2.86023
   R27        2.11960  -0.00003  -0.00007   0.00002  -0.00006   2.11955
   R28        2.12003   0.00010   0.00001   0.00003   0.00004   2.12007
   R29        2.56392  -0.00011  -0.00007   0.00006  -0.00002   2.56390
   R30        2.83164   0.00015  -0.00023   0.00029   0.00006   2.83171
   R31        2.77948  -0.00008  -0.00014  -0.00002  -0.00016   2.77932
   R32        2.81569   0.00001  -0.00016   0.00017   0.00001   2.81571
   R33        2.12152   0.00001  -0.00016   0.00004  -0.00011   2.12141
   R34        2.12522  -0.00014   0.00007  -0.00008  -0.00001   2.12521
   R35        2.88719  -0.00029   0.00028  -0.00023   0.00005   2.88724
   R36        2.83918   0.00002   0.00007   0.00001   0.00008   2.83926
   R37        2.14380  -0.00009   0.00000  -0.00006  -0.00006   2.14373
   R38        2.84849   0.00007   0.00004  -0.00002   0.00003   2.84852
   R39        2.12227   0.00002   0.00000  -0.00001  -0.00001   2.12226
   R40        2.11963  -0.00002  -0.00001  -0.00002  -0.00003   2.11961
   R41        2.84827  -0.00005   0.00004  -0.00007  -0.00003   2.84824
   R42        2.12076   0.00003  -0.00010   0.00006  -0.00004   2.12073
   R43        2.12017  -0.00003  -0.00005   0.00000  -0.00005   2.12012
   R44        2.63918   0.00005   0.00005  -0.00004   0.00001   2.63918
   R45        2.64418   0.00008   0.00011  -0.00006   0.00006   2.64424
   R46        2.64287   0.00003  -0.00012   0.00003  -0.00010   2.64278
   R47        2.64747  -0.00002   0.00005   0.00004   0.00008   2.64755
   R48        2.11069  -0.00001  -0.00001  -0.00001  -0.00002   2.11068
   R49        2.11043  -0.00001  -0.00001  -0.00001  -0.00002   2.11041
   R50        2.11072  -0.00001   0.00000  -0.00001  -0.00001   2.11070
   R51        2.11065  -0.00003   0.00002  -0.00003  -0.00001   2.11064
   R52        2.11039   0.00000  -0.00002   0.00000  -0.00002   2.11037
   R53        2.11101  -0.00001   0.00002  -0.00002   0.00000   2.11100
   R54        2.66185   0.00009  -0.00013   0.00007  -0.00006   2.66179
   R55        2.08658   0.00013  -0.00002   0.00003   0.00002   2.08660
   R56        2.63397  -0.00001   0.00006  -0.00003   0.00003   2.63400
   R57        2.08102   0.00000   0.00001  -0.00002  -0.00001   2.08100
   R58        2.63548   0.00003  -0.00003   0.00006   0.00003   2.63551
   R59        2.08067   0.00001  -0.00003  -0.00003  -0.00006   2.08062
   R60        2.63253   0.00009  -0.00001  -0.00002  -0.00002   2.63251
   R61        2.07966   0.00002   0.00000   0.00000   0.00000   2.07966
   R62        2.66523  -0.00013   0.00008  -0.00007   0.00001   2.66523
   R63        2.62974  -0.00004  -0.00004   0.00002  -0.00002   2.62972
   R64        2.08028   0.00001   0.00000   0.00000   0.00000   2.08028
   R65        2.07924   0.00000  -0.00002   0.00000  -0.00002   2.07922
   R66        2.63419   0.00008   0.00000  -0.00001  -0.00001   2.63418
   R67        2.08172   0.00003   0.00008  -0.00006   0.00002   2.08174
   R68        2.63688   0.00015   0.00007  -0.00001   0.00006   2.63693
   R69        2.07883   0.00002  -0.00001   0.00001   0.00000   2.07883
   R70        2.07821   0.00002   0.00000   0.00000   0.00000   2.07821
   R71        2.65249  -0.00004  -0.00021  -0.00003  -0.00024   2.65225
   R72        2.64519  -0.00013   0.00018   0.00006   0.00023   2.64543
   R73        2.08447   0.00001  -0.00001   0.00000  -0.00001   2.08445
   R74        2.63325  -0.00025  -0.00025  -0.00015  -0.00040   2.63284
   R75        2.08276   0.00017   0.00007   0.00010   0.00017   2.08293
   R76        2.66992  -0.00010   0.00026   0.00009   0.00036   2.67028
   R77        2.87716  -0.00035  -0.00004  -0.00004  -0.00008   2.87709
   R78        2.09296  -0.00010  -0.00003  -0.00006  -0.00009   2.09287
    A1        2.02332  -0.00008  -0.00012  -0.00001  -0.00013   2.02319
    A2        1.93107   0.00020   0.00013  -0.00010   0.00003   1.93110
    A3        1.87774   0.00057   0.00064  -0.00005   0.00059   1.87833
    A4        1.97379   0.00013   0.00001   0.00016   0.00017   1.97396
    A5        1.84286  -0.00019  -0.00001   0.00003   0.00002   1.84288
    A6        1.79527  -0.00071  -0.00068  -0.00004  -0.00072   1.79454
    A7        2.07650  -0.00002   0.00029  -0.00015   0.00014   2.07664
    A8        1.89662   0.00000   0.00022  -0.00005   0.00017   1.89679
    A9        2.18794  -0.00089  -0.00003   0.00031   0.00028   2.18822
   A10        2.11495   0.00040  -0.00009  -0.00036  -0.00046   2.11450
   A11        1.97372   0.00045   0.00016  -0.00012   0.00004   1.97376
   A12        2.06487  -0.00023  -0.00005  -0.00010  -0.00015   2.06472
   A13        1.95434   0.00010   0.00024   0.00023   0.00046   1.95481
   A14        1.86029   0.00031   0.00010   0.00006   0.00016   1.86045
   A15        1.83419  -0.00013  -0.00006  -0.00019  -0.00025   1.83395
   A16        1.94831  -0.00061  -0.00031  -0.00019  -0.00050   1.94781
   A17        1.92655   0.00025  -0.00012   0.00026   0.00014   1.92668
   A18        1.93617   0.00012   0.00018  -0.00017   0.00001   1.93618
   A19        1.96990  -0.00019   0.00025   0.00018   0.00043   1.97033
   A20        1.91501   0.00017  -0.00009   0.00022   0.00014   1.91515
   A21        1.90083  -0.00006  -0.00003  -0.00009  -0.00012   1.90070
   A22        1.87792   0.00011  -0.00014  -0.00009  -0.00023   1.87769
   A23        1.92423   0.00003  -0.00001  -0.00021  -0.00022   1.92401
   A24        1.87350  -0.00004   0.00001  -0.00003  -0.00001   1.87348
   A25        1.99442  -0.00064  -0.00022   0.00004  -0.00017   1.99424
   A26        1.87881   0.00035   0.00021  -0.00004   0.00017   1.87898
   A27        1.89207   0.00001   0.00016  -0.00006   0.00010   1.89217
   A28        1.90812   0.00019  -0.00025  -0.00011  -0.00036   1.90776
   A29        1.91400   0.00020   0.00004   0.00013   0.00018   1.91417
   A30        1.87239  -0.00008   0.00007   0.00003   0.00011   1.87249
   A31        1.98543   0.00011  -0.00006   0.00021   0.00015   1.98558
   A32        1.88333  -0.00005  -0.00017   0.00004  -0.00013   1.88320
   A33        1.88986  -0.00004   0.00010  -0.00030  -0.00021   1.88965
   A34        1.91558  -0.00003  -0.00001   0.00018   0.00016   1.91574
   A35        1.89937   0.00000   0.00004  -0.00017  -0.00013   1.89924
   A36        1.88789   0.00000   0.00011   0.00004   0.00015   1.88805
   A37        2.03633   0.00010  -0.00010   0.00004  -0.00006   2.03627
   A38        2.11295  -0.00022  -0.00018  -0.00015  -0.00033   2.11262
   A39        2.13051   0.00013   0.00022   0.00014   0.00036   2.13087
   A40        2.20551  -0.00106  -0.00007  -0.00010  -0.00017   2.20534
   A41        2.05927   0.00013   0.00009   0.00005   0.00013   2.05940
   A42        2.01824   0.00094  -0.00002   0.00005   0.00002   2.01826
   A43        1.94625   0.00031  -0.00021  -0.00002  -0.00023   1.94602
   A44        1.91738  -0.00007   0.00016   0.00008   0.00024   1.91762
   A45        1.91859  -0.00016  -0.00011  -0.00003  -0.00014   1.91845
   A46        1.91843  -0.00026   0.00006   0.00015   0.00021   1.91864
   A47        1.89000   0.00012   0.00001  -0.00008  -0.00007   1.88994
   A48        1.87151   0.00004   0.00009  -0.00010  -0.00001   1.87150
   A49        1.96515   0.00012  -0.00048   0.00028  -0.00020   1.96495
   A50        1.92966  -0.00111   0.00044  -0.00010   0.00035   1.93001
   A51        1.87452   0.00050   0.00000   0.00002   0.00001   1.87453
   A52        1.94377   0.00083  -0.00001  -0.00009  -0.00010   1.94366
   A53        1.86742  -0.00031  -0.00006  -0.00001  -0.00007   1.86735
   A54        1.87880  -0.00002   0.00012  -0.00011   0.00001   1.87881
   A55        1.93735   0.00002  -0.00002  -0.00003  -0.00006   1.93730
   A56        1.90687   0.00002   0.00006  -0.00004   0.00002   1.90689
   A57        1.92146  -0.00002   0.00000   0.00016   0.00015   1.92162
   A58        1.91709  -0.00002   0.00003  -0.00007  -0.00005   1.91704
   A59        1.91106   0.00000  -0.00003  -0.00009  -0.00012   1.91094
   A60        1.86875   0.00001  -0.00003   0.00008   0.00005   1.86881
   A61        1.94619  -0.00002   0.00019  -0.00023  -0.00004   1.94615
   A62        2.11402  -0.00020  -0.00004   0.00001  -0.00004   2.11399
   A63        2.22209   0.00023  -0.00015   0.00022   0.00007   2.22216
   A64        1.94979   0.00005  -0.00006   0.00010   0.00003   1.94982
   A65        1.89576  -0.00011   0.00008  -0.00023  -0.00015   1.89561
   A66        1.91797   0.00004  -0.00029   0.00018  -0.00012   1.91786
   A67        1.90960   0.00005  -0.00004   0.00004  -0.00001   1.90960
   A68        1.91566  -0.00006   0.00021  -0.00013   0.00008   1.91574
   A69        1.87334   0.00003   0.00012   0.00005   0.00016   1.87351
   A70        2.10250   0.00026   0.00018   0.00013   0.00031   2.10280
   A71        2.09485  -0.00037  -0.00008  -0.00016  -0.00024   2.09462
   A72        2.08579   0.00011  -0.00010   0.00004  -0.00006   2.08573
   A73        2.10764  -0.00037   0.00019   0.00001   0.00020   2.10785
   A74        2.09497   0.00033  -0.00023   0.00001  -0.00022   2.09474
   A75        2.08036   0.00003   0.00004  -0.00002   0.00002   2.08038
   A76        1.93482  -0.00001   0.00002  -0.00003  -0.00001   1.93481
   A77        1.92220   0.00000   0.00002  -0.00002   0.00000   1.92220
   A78        1.93221  -0.00001   0.00004  -0.00005  -0.00001   1.93220
   A79        1.89220   0.00000  -0.00002   0.00003   0.00001   1.89221
   A80        1.88995   0.00001  -0.00004   0.00004   0.00000   1.88995
   A81        1.89127   0.00001  -0.00004   0.00003   0.00000   1.89127
   A82        1.93176  -0.00004   0.00010  -0.00009   0.00001   1.93177
   A83        1.92113  -0.00002   0.00007  -0.00006   0.00002   1.92115
   A84        1.93489  -0.00002   0.00002  -0.00003  -0.00001   1.93488
   A85        1.89456   0.00002  -0.00003   0.00002  -0.00001   1.89455
   A86        1.88749   0.00004  -0.00016   0.00012  -0.00004   1.88745
   A87        1.89289   0.00002  -0.00001   0.00004   0.00003   1.89292
   A88        2.10506  -0.00025   0.00007  -0.00002   0.00005   2.10512
   A89        2.07753   0.00003   0.00008  -0.00006   0.00001   2.07754
   A90        2.10007   0.00020  -0.00014   0.00010  -0.00005   2.10002
   A91        2.09580   0.00000   0.00004  -0.00004   0.00000   2.09580
   A92        2.09483  -0.00005   0.00012  -0.00009   0.00003   2.09486
   A93        2.09255   0.00005  -0.00016   0.00013  -0.00003   2.09252
   A94        2.10097   0.00011   0.00000   0.00000   0.00000   2.10097
   A95        2.09330  -0.00004  -0.00005  -0.00003  -0.00007   2.09323
   A96        2.08891  -0.00007   0.00005   0.00003   0.00007   2.08898
   A97        2.10075  -0.00009  -0.00001   0.00000  -0.00002   2.10074
   A98        2.08801   0.00003  -0.00007   0.00001  -0.00006   2.08795
   A99        2.09442   0.00006   0.00008   0.00000   0.00008   2.09450
   A100       2.09501   0.00021   0.00006   0.00004   0.00009   2.09510
   A101       2.10732  -0.00035  -0.00007  -0.00001  -0.00008   2.10725
   A102       2.08084   0.00014   0.00001  -0.00003  -0.00002   2.08083
   A103       2.10969  -0.00007  -0.00002   0.00003   0.00001   2.10969
   A104       2.08894   0.00007  -0.00006   0.00006   0.00000   2.08893
   A105       2.08451   0.00000   0.00009  -0.00009   0.00000   2.08451
   A106       2.08748   0.00005  -0.00001   0.00000  -0.00001   2.08748
   A107       2.10475  -0.00002  -0.00004   0.00004   0.00001   2.10475
   A108       2.09095  -0.00003   0.00004  -0.00004   0.00000   2.09095
   A109       2.09683  -0.00011   0.00002   0.00000   0.00001   2.09684
   A110       2.09333  -0.00001   0.00005   0.00004   0.00009   2.09342
   A111       2.09302   0.00012  -0.00007  -0.00003  -0.00010   2.09292
   A112       2.09673   0.00006  -0.00003   0.00003   0.00000   2.09673
   A113       2.09223  -0.00003   0.00004  -0.00001   0.00003   2.09226
   A114       2.09422  -0.00003   0.00000  -0.00003  -0.00003   2.09420
   A115       2.09071   0.00000  -0.00001   0.00000  -0.00001   2.09070
   A116       2.09591   0.00000   0.00000   0.00001   0.00001   2.09592
   A117       2.09657   0.00000   0.00001  -0.00001   0.00000   2.09656
   A118       2.04554   0.00038  -0.00014   0.00019   0.00005   2.04558
   A119       2.10028  -0.00049   0.00016  -0.00020  -0.00004   2.10025
   A120       2.13707   0.00012   0.00000   0.00001   0.00001   2.13707
   A121       2.07917   0.00006   0.00005   0.00008   0.00013   2.07929
   A122       2.09700   0.00003   0.00006   0.00008   0.00014   2.09714
   A123       2.10700  -0.00009  -0.00012  -0.00015  -0.00027   2.10673
   A124       2.06691  -0.00020  -0.00001  -0.00009  -0.00010   2.06681
   A125       2.11083   0.00004  -0.00033  -0.00017  -0.00050   2.11033
   A126       2.10539   0.00016   0.00033   0.00026   0.00059   2.10598
   A127       2.07641   0.00014  -0.00003   0.00002  -0.00002   2.07640
   A128       2.09655   0.00056   0.00095   0.00117   0.00212   2.09867
   A129       2.11023  -0.00070  -0.00092  -0.00118  -0.00211   2.10812
   A130       2.14194   0.00011   0.00004   0.00009   0.00013   2.14207
   A131       2.03241   0.00006   0.00024   0.00010   0.00034   2.03274
   A132       2.10883  -0.00016  -0.00028  -0.00018  -0.00047   2.10837
   A133       1.82312   0.00014  -0.00013  -0.00005  -0.00018   1.82294
   A134       1.82002   0.00004   0.00025   0.00007   0.00031   1.82033
   A135       1.98934   0.00029   0.00004   0.00028   0.00033   1.98967
   A136       1.82251   0.00030  -0.00007   0.00006  -0.00001   1.82250
   A137       2.00303  -0.00068  -0.00059  -0.00064  -0.00123   2.00180
   A138       1.98569  -0.00002   0.00051   0.00031   0.00082   1.98651
    D1        2.62607   0.00046   0.00118  -0.00061   0.00056   2.62663
    D2       -0.64716   0.00005   0.00153  -0.00235  -0.00082  -0.64798
    D3        0.32306   0.00027   0.00122  -0.00066   0.00057   0.32362
    D4       -2.95017  -0.00014   0.00158  -0.00239  -0.00081  -2.95099
    D5       -1.65596   0.00083   0.00161  -0.00074   0.00087  -1.65509
    D6        1.35399   0.00042   0.00197  -0.00248  -0.00050   1.35349
    D7        1.15517   0.00007  -0.00376   0.00049  -0.00327   1.15190
    D8       -1.96065  -0.00018  -0.00453   0.00039  -0.00415  -1.96479
    D9       -2.95726   0.00019  -0.00355   0.00047  -0.00308  -2.96034
   D10        0.21011  -0.00006  -0.00433   0.00037  -0.00396   0.20616
   D11       -0.88430  -0.00006  -0.00385   0.00064  -0.00320  -0.88750
   D12        2.28308  -0.00031  -0.00462   0.00054  -0.00408   2.27899
   D13       -0.71360   0.00006   0.00053  -0.00029   0.00025  -0.71335
   D14        1.42164  -0.00043   0.00036  -0.00035   0.00001   1.42165
   D15       -2.80547  -0.00021   0.00058  -0.00060  -0.00002  -2.80549
   D16       -2.90029  -0.00001   0.00131   0.00119   0.00250  -2.89779
   D17        0.28326  -0.00033   0.00131   0.00134   0.00264   0.28590
   D18       -0.75463   0.00007  -0.00157   0.00385   0.00228  -0.75234
   D19        2.47366   0.00004  -0.00084   0.00347   0.00263   2.47628
   D20       -0.92257   0.00022  -0.00008   0.00218   0.00209  -0.92047
   D21        2.22425  -0.00014  -0.00032   0.00240   0.00208   2.22632
   D22        2.34140   0.00060  -0.00040   0.00381   0.00341   2.34482
   D23       -0.79497   0.00024  -0.00064   0.00403   0.00339  -0.79157
   D24       -3.10999  -0.00032  -0.00064  -0.00056  -0.00119  -3.11118
   D25        0.00524  -0.00007   0.00016  -0.00045  -0.00029   0.00495
   D26       -0.00463  -0.00003  -0.00022   0.00036   0.00014  -0.00449
   D27        3.14101   0.00006   0.00081  -0.00019   0.00062  -3.14155
   D28        0.74095   0.00012  -0.00170  -0.00109  -0.00278   0.73817
   D29       -1.35314   0.00000  -0.00162  -0.00125  -0.00287  -1.35602
   D30        2.88402  -0.00002  -0.00157  -0.00129  -0.00286   2.88116
   D31       -1.34327   0.00008  -0.00178  -0.00118  -0.00296  -1.34623
   D32        2.84582  -0.00005  -0.00170  -0.00135  -0.00305   2.84277
   D33        0.79979  -0.00006  -0.00165  -0.00139  -0.00304   0.79676
   D34        2.77790   0.00018  -0.00170  -0.00102  -0.00272   2.77518
   D35        0.68381   0.00006  -0.00162  -0.00118  -0.00280   0.68100
   D36       -1.36222   0.00004  -0.00157  -0.00122  -0.00279  -1.36501
   D37        2.90245   0.00015  -0.00467  -0.00330  -0.00796   2.89448
   D38        0.77960   0.00008  -0.00436  -0.00316  -0.00752   0.77208
   D39       -1.24057  -0.00002  -0.00464  -0.00315  -0.00778  -1.24835
   D40       -1.24170   0.00012  -0.00449  -0.00310  -0.00759  -1.24929
   D41        2.91863   0.00004  -0.00419  -0.00296  -0.00714   2.91149
   D42        0.89847  -0.00006  -0.00446  -0.00295  -0.00741   0.89106
   D43        0.91488   0.00008  -0.00474  -0.00302  -0.00777   0.90711
   D44       -1.20798   0.00000  -0.00444  -0.00288  -0.00732  -1.21530
   D45        3.05505  -0.00009  -0.00471  -0.00287  -0.00758   3.04746
   D46        0.80163  -0.00004   0.00269  -0.00010   0.00259   0.80422
   D47        2.93138  -0.00004   0.00252   0.00029   0.00281   2.93418
   D48       -1.31218  -0.00008   0.00261   0.00019   0.00281  -1.30937
   D49       -1.30862  -0.00022   0.00251  -0.00040   0.00211  -1.30651
   D50        0.82113  -0.00022   0.00233  -0.00001   0.00232   0.82346
   D51        2.86076  -0.00026   0.00243  -0.00010   0.00232   2.86308
   D52        2.80556   0.00031   0.00287  -0.00022   0.00265   2.80821
   D53       -1.34787   0.00031   0.00269   0.00017   0.00286  -1.34501
   D54        0.69176   0.00027   0.00279   0.00008   0.00286   0.69462
   D55        2.84960  -0.00022   0.00169   0.00123   0.00292   2.85252
   D56       -0.37963  -0.00020   0.00094   0.00160   0.00254  -0.37709
   D57       -1.31831  -0.00005   0.00165   0.00156   0.00321  -1.31510
   D58        1.73565  -0.00004   0.00089   0.00193   0.00282   1.73848
   D59        0.71964  -0.00002   0.00157   0.00137   0.00294   0.72258
   D60       -2.50959   0.00000   0.00082   0.00174   0.00256  -2.50703
   D61       -3.01036  -0.00039  -0.00663  -0.00179  -0.00842  -3.01878
   D62        1.14145  -0.00023  -0.00667  -0.00203  -0.00870   1.13275
   D63       -0.91402  -0.00014  -0.00682  -0.00193  -0.00875  -0.92277
   D64       -0.90371  -0.00024  -0.00669  -0.00190  -0.00858  -0.91229
   D65       -3.03509  -0.00008  -0.00673  -0.00213  -0.00886  -3.04395
   D66        1.19263   0.00001  -0.00688  -0.00203  -0.00891   1.18372
   D67        1.14464  -0.00011  -0.00672  -0.00184  -0.00856   1.13608
   D68       -0.98675   0.00005  -0.00676  -0.00207  -0.00884  -0.99558
   D69       -3.04221   0.00014  -0.00691  -0.00198  -0.00889  -3.05110
   D70       -3.13272  -0.00001   0.00146   0.00109   0.00256  -3.13017
   D71       -1.01599  -0.00002   0.00152   0.00095   0.00247  -1.01352
   D72        1.03155  -0.00001   0.00152   0.00112   0.00264   1.03419
   D73        1.03865  -0.00001   0.00173   0.00077   0.00250   1.04115
   D74       -3.12781  -0.00001   0.00179   0.00063   0.00242  -3.12539
   D75       -1.08027  -0.00001   0.00178   0.00080   0.00259  -1.07768
   D76       -1.02424   0.00000   0.00158   0.00072   0.00230  -1.02195
   D77        1.09249   0.00000   0.00163   0.00058   0.00221   1.09470
   D78        3.14003   0.00000   0.00163   0.00075   0.00238  -3.14077
   D79       -0.12869  -0.00015   0.00038   0.00003   0.00042  -0.12827
   D80        2.99182   0.00005   0.00004  -0.00021  -0.00017   2.99165
   D81        3.10433  -0.00018   0.00117  -0.00036   0.00080   3.10514
   D82       -0.05834   0.00002   0.00082  -0.00060   0.00022  -0.05812
   D83        0.99500  -0.00011   0.00059  -0.00001   0.00059   0.99558
   D84       -1.19162  -0.00044   0.00063  -0.00003   0.00060  -1.19102
   D85        3.04628  -0.00010   0.00025   0.00015   0.00040   3.04668
   D86       -2.12595  -0.00030   0.00093   0.00023   0.00116  -2.12479
   D87        1.97062  -0.00063   0.00097   0.00021   0.00117   1.97179
   D88       -0.07466  -0.00029   0.00058   0.00038   0.00097  -0.07369
   D89        0.13150   0.00023  -0.00202  -0.00094  -0.00296   0.12854
   D90       -2.96101  -0.00014  -0.00204  -0.00075  -0.00279  -2.96379
   D91       -3.02893   0.00038  -0.00233  -0.00115  -0.00349  -3.03241
   D92        0.16175   0.00001  -0.00235  -0.00096  -0.00331   0.15844
   D93       -1.96442   0.00001   0.00295  -0.00161   0.00134  -1.96308
   D94        1.19960   0.00004   0.00282  -0.00147   0.00135   1.20095
   D95        0.16636  -0.00004   0.00306  -0.00142   0.00163   0.16799
   D96       -2.95281  -0.00002   0.00293  -0.00128   0.00165  -2.95116
   D97        2.20568  -0.00006   0.00321  -0.00150   0.00170   2.20738
   D98       -0.91349  -0.00004   0.00308  -0.00136   0.00172  -0.91177
   D99        1.32070   0.00039  -0.00138  -0.00055  -0.00194   1.31876
   D100      -2.85456   0.00040  -0.00142  -0.00060  -0.00202  -2.85658
   D101      -0.80997   0.00040  -0.00140  -0.00057  -0.00197  -0.81194
   D102      -2.78356  -0.00034  -0.00117  -0.00053  -0.00171  -2.78527
   D103      -0.67564  -0.00033  -0.00121  -0.00058  -0.00179  -0.67743
   D104       1.36895  -0.00033  -0.00119  -0.00056  -0.00175   1.36721
   D105      -0.73478  -0.00010  -0.00107  -0.00072  -0.00180  -0.73657
   D106       1.37315  -0.00008  -0.00111  -0.00077  -0.00188   1.37127
   D107      -2.86545  -0.00009  -0.00109  -0.00074  -0.00183  -2.86728
   D108       1.35121  -0.00059   0.00010  -0.00112  -0.00102   1.35018
   D109      -1.78065  -0.00030  -0.00030  -0.00154  -0.00184  -1.78248
   D110      -0.84746  -0.00053   0.00040  -0.00135  -0.00095  -0.84841
   D111       2.30387  -0.00024   0.00001  -0.00177  -0.00176   2.30211
   D112      -2.88934  -0.00061   0.00041  -0.00122  -0.00081  -2.89015
   D113       0.26199  -0.00031   0.00001  -0.00164  -0.00163   0.26036
   D114      -1.04947   0.00001   0.00100   0.00058   0.00158  -1.04789
   D115       3.13962   0.00001   0.00099   0.00058   0.00157   3.14119
   D116       1.04836   0.00001   0.00099   0.00059   0.00158   1.04994
   D117       3.12300   0.00000   0.00092   0.00070   0.00162   3.12462
   D118       1.02891   0.00000   0.00091   0.00070   0.00161   1.03052
   D119      -1.06235   0.00000   0.00092   0.00070   0.00162  -1.06073
   D120       1.07553   0.00000   0.00096   0.00070   0.00166   1.07719
   D121      -1.01856   0.00001   0.00095   0.00070   0.00164  -1.01691
   D122      -3.10982   0.00000   0.00095   0.00070   0.00165  -3.10817
   D123      -0.99020  -0.00006   0.00082  -0.00121  -0.00038  -0.99059
   D124      -3.08457  -0.00005   0.00074  -0.00114  -0.00040  -3.08497
   D125       1.10430  -0.00005   0.00069  -0.00113  -0.00044   1.10387
   D126      -3.09005   0.00001   0.00079  -0.00101  -0.00022  -3.09027
   D127       1.09877   0.00002   0.00071  -0.00094  -0.00023   1.09854
   D128      -0.99554   0.00002   0.00066  -0.00093  -0.00027  -0.99581
   D129       1.14179  -0.00002   0.00055  -0.00101  -0.00046   1.14134
   D130      -0.95258  -0.00001   0.00047  -0.00094  -0.00047  -0.95305
   D131      -3.04689  -0.00001   0.00042  -0.00093  -0.00051  -3.04739
   D132      -3.07635   0.00055  -0.00059   0.00001  -0.00058  -3.07693
   D133       0.03062   0.00013  -0.00040   0.00054   0.00015   0.03077
   D134       0.05555   0.00026  -0.00020   0.00043   0.00023   0.05578
   D135      -3.12066  -0.00016   0.00000   0.00096   0.00095  -3.11970
   D136       3.11926  -0.00029   0.00097   0.00010   0.00107   3.12033
   D137      -0.02035  -0.00026   0.00092   0.00020   0.00112  -0.01923
   D138      -0.01269   0.00000   0.00058  -0.00032   0.00026  -0.01243
   D139       3.13088   0.00003   0.00053  -0.00021   0.00031   3.13120
   D140      -3.11534   0.00003  -0.00012  -0.00001  -0.00013  -3.11546
   D141       0.02946  -0.00001  -0.00017  -0.00017  -0.00034   0.02912
   D142       0.00402   0.00000   0.00001  -0.00016  -0.00014   0.00387
   D143      -3.13437  -0.00004  -0.00004  -0.00032  -0.00036  -3.13473
   D144       3.11908  -0.00002   0.00013   0.00000   0.00013   3.11922
   D145      -0.02257  -0.00001   0.00007   0.00003   0.00010  -0.02247
   D146      -0.00043   0.00001   0.00000   0.00015   0.00015  -0.00029
   D147       3.14110   0.00002  -0.00006   0.00017   0.00012   3.14122
   D148       3.08438  -0.00070  -0.00057  -0.00010  -0.00067   3.08371
   D149      -0.06236  -0.00034  -0.00034  -0.00032  -0.00066  -0.06301
   D150      -0.02215  -0.00027  -0.00077  -0.00064  -0.00141  -0.02356
   D151       3.11430   0.00009  -0.00054  -0.00085  -0.00139   3.11291
   D152      -0.02314  -0.00018  -0.00042   0.00011  -0.00031  -0.02345
   D153       3.12989  -0.00002  -0.00064  -0.00003  -0.00067   3.12922
   D154       3.11648  -0.00021  -0.00037   0.00000  -0.00037   3.11611
   D155      -0.01368  -0.00004  -0.00059  -0.00014  -0.00073  -0.01441
   D156      -0.00422  -0.00001  -0.00004   0.00006   0.00003  -0.00420
   D157       3.13632  -0.00003  -0.00004   0.00006   0.00001   3.13633
   D158       3.13417   0.00003   0.00001   0.00023   0.00024   3.13441
   D159      -0.00847   0.00001   0.00001   0.00022   0.00023  -0.00824
   D160      -0.00296  -0.00001   0.00002  -0.00005  -0.00003  -0.00299
   D161       3.13957   0.00000   0.00003  -0.00001   0.00002   3.13958
   D162       3.13870  -0.00002   0.00008  -0.00008   0.00000   3.13870
   D163      -0.00197   0.00000   0.00009  -0.00004   0.00005  -0.00192
   D164      -3.12043   0.00053   0.00073  -0.00011   0.00061  -3.11981
   D165       0.02432   0.00037   0.00097  -0.00015   0.00082   0.02514
   D166       0.02634   0.00017   0.00049   0.00011   0.00060   0.02694
   D167      -3.11209   0.00001   0.00074   0.00006   0.00080  -3.11129
   D168       0.01601   0.00010  -0.00012   0.00000  -0.00012   0.01589
   D169      -3.12872   0.00025  -0.00037   0.00004  -0.00032  -3.12904
   D170      -3.13699  -0.00007   0.00010   0.00014   0.00024  -3.13675
   D171       0.00147   0.00009  -0.00015   0.00018   0.00004   0.00151
   D172       0.00081   0.00001   0.00006   0.00003   0.00009   0.00090
   D173      -3.14118   0.00000   0.00013  -0.00001   0.00011  -3.14107
   D174      -3.13974   0.00002   0.00006   0.00004   0.00010  -3.13963
   D175       0.00146   0.00001   0.00013  -0.00001   0.00013   0.00159
   D176       0.00277   0.00000  -0.00005  -0.00004  -0.00009   0.00268
   D177      -3.13843   0.00001  -0.00012   0.00001  -0.00011  -3.13854
   D178      -3.13975  -0.00001  -0.00006  -0.00008  -0.00014  -3.13989
   D179       0.00223   0.00000  -0.00013  -0.00003  -0.00016   0.00207
   D180       3.11176   0.00037   0.00092   0.00032   0.00124   3.11300
   D181      -0.03712   0.00024   0.00051   0.00062   0.00113  -0.03599
   D182      -0.00266   0.00010   0.00010   0.00021   0.00031  -0.00235
   D183       3.13164  -0.00003  -0.00031   0.00051   0.00020   3.13185
   D184      -0.00062  -0.00002  -0.00030   0.00013  -0.00017  -0.00080
   D185       3.12988  -0.00013  -0.00099   0.00021  -0.00078   3.12910
   D186      -3.13488   0.00011   0.00011  -0.00017  -0.00006  -3.13495
   D187      -0.00438   0.00000  -0.00058  -0.00009  -0.00067  -0.00505
   D188       0.00120  -0.00007   0.00025  -0.00021   0.00003   0.00123
   D189      -3.14135  -0.00012   0.00119  -0.00032   0.00088  -3.14047
   D190      -3.12934   0.00004   0.00093  -0.00029   0.00064  -3.12870
   D191       0.01130  -0.00001   0.00188  -0.00039   0.00148   0.01279
   D192       0.00147   0.00011   0.00002  -0.00003  -0.00002   0.00145
   D193       3.13884   0.00001  -0.00106   0.00054  -0.00052   3.13832
   D194      -3.13916   0.00016  -0.00094   0.00007  -0.00087  -3.14003
   D195      -0.00179   0.00006  -0.00201   0.00064  -0.00137  -0.00316
   D196       1.33491   0.00017   0.03062   0.00975   0.04037   1.37527
   D197      -2.84680   0.00005   0.03002   0.00939   0.03942  -2.80738
   D198      -0.74903  -0.00008   0.02987   0.00921   0.03909  -0.70994
   D199      -1.80766   0.00012   0.03158   0.00964   0.04123  -1.76643
   D200       0.29382   0.00000   0.03099   0.00929   0.04028   0.33410
   D201       2.39159  -0.00013   0.03084   0.00911   0.03995   2.43154
         Item               Value     Threshold  Converged?
 Maximum Force            0.001106     0.000450     NO 
 RMS     Force            0.000224     0.000300     YES
 Maximum Displacement     0.075830     0.001800     NO 
 RMS     Displacement     0.011067     0.001200     NO 
 Predicted change in Energy=-1.783297D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.640876   -2.730897   -1.372287
      2          9           0       -7.017670    1.247004   -1.136595
      3          9           0       -7.030325    0.494171    0.898843
      4          9           0       -5.826150    2.227032    0.388923
      5          8           0        4.295875    1.345034    0.481832
      6          8           0        2.309010   -1.657763   -1.661495
      7          8           0        4.927195   -0.060864    1.995003
      8          8           0       -2.134129   -3.633326   -2.322115
      9          8           0       -0.554974   -1.927097   -1.789003
     10          7           0       -1.376133   -3.470437    0.026459
     11          7           0       -4.018577   -2.118977   -0.350467
     12          6           0        3.324251    1.762414   -0.498043
     13          6           0        3.033832    0.663978   -1.520451
     14          6           0        2.059659    2.160331    0.279535
     15          6           0        3.951294    2.983124   -1.187640
     16          6           0        2.904147   -0.685992   -0.900432
     17          6           0        3.438138   -0.976365    0.312550
     18          6           0        1.047535    2.940228   -0.534943
     19          6           0        3.328932   -2.280762    1.041970
     20          6           0        5.400594    2.786123   -1.577009
     21          6           0        4.227040    0.065739    0.986909
     22          6           0        3.860674   -3.456664    0.224125
     23          6           0        1.914242   -2.519608    1.488094
     24          6           0       -0.070315    3.438181    0.315101
     25          6           0        5.956870    4.024226   -2.232624
     26          6           0        5.367401   -3.476951    0.191067
     27          6           0        0.947404   -2.950878    0.577211
     28          6           0        1.554564   -2.299811    2.822365
     29          6           0       -1.365913    2.934948    0.160247
     30          6           0        0.164358    4.441038    1.264879
     31          6           0       -0.395690   -3.101151    0.974141
     32          6           0        0.236941   -2.496530    3.232239
     33          6           0       -0.743104   -2.884957    2.323858
     34          6           0       -2.412169    3.429076    0.938859
     35          6           0       -0.880865    4.930645    2.044888
     36          6           0       -2.171894    4.426685    1.882326
     37          6           0       -2.930845   -1.613717   -0.982892
     38          6           0       -2.832583   -0.262227   -1.348480
     39          6           0       -3.894039    0.602076   -1.055205
     40          6           0       -5.013293    0.082104   -0.408662
     41          6           0       -5.034067   -1.290526   -0.073752
     42          6           0       -6.192126    0.984526   -0.071083
     43          1           0        3.870021    0.613957   -2.272310
     44          1           0        2.096483    0.926161   -2.079474
     45          1           0        2.381947    2.777755    1.161490
     46          1           0        1.582929    1.227913    0.681754
     47          1           0        3.341522    3.214591   -2.100122
     48          1           0        3.880117    3.857341   -0.488120
     49          1           0        0.642976    2.295140   -1.359822
     50          1           0        1.544938    3.825660   -1.018009
     51          1           0        3.974523   -2.204696    1.971661
     52          1           0        6.000014    2.538257   -0.660217
     53          1           0        5.496474    1.916061   -2.278361
     54          1           0        3.484764   -4.410063    0.681450
     55          1           0        3.458900   -3.406457   -0.822185
     56          1           0        5.383347    4.276409   -3.157280
     57          1           0        7.025763    3.863361   -2.513324
     58          1           0        5.903075    4.897128   -1.537861
     59          1           0        1.528933   -1.274771   -2.102415
     60          1           0        5.766119   -2.514593   -0.211877
     61          1           0        5.725316   -4.310363   -0.460451
     62          1           0        5.785826   -3.624784    1.216234
     63          1           0        1.244228   -3.142011   -0.469010
     64          1           0        2.312114   -1.969149    3.550007
     65          1           0       -1.562781    2.142175   -0.577984
     66          1           0        1.181217    4.841934    1.392936
     67          1           0       -0.036427   -2.333008    4.285980
     68          1           0       -1.780140   -3.023743    2.664304
     69          1           0       -3.430909    3.031016    0.807483
     70          1           0       -0.687225    5.716821    2.789590
     71          1           0       -2.997459    4.815345    2.496175
     72          1           0       -1.986299   -4.187518    0.354327
     73          1           0       -1.925746    0.110620   -1.853791
     74          1           0       -3.843066    1.671187   -1.318522
     75          1           0       -5.906874   -1.734986    0.443177
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0981126      0.0537591      0.0412287
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.3058146721 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440951611858     A.U. after   13 cycles
             Convg  =    0.8876D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000230534    0.000101408   -0.000260159
      2        9           0.000118998   -0.000067129   -0.000034769
      3        9          -0.000066354    0.000306893   -0.000051370
      4        9          -0.000103045    0.000008557    0.000017371
      5        8          -0.000053536    0.000114355    0.000090391
      6        8           0.000063281    0.000034498    0.000179765
      7        8          -0.000040668   -0.000104769    0.000004565
      8        8          -0.000153886   -0.000113145    0.000194868
      9        8           0.000273751   -0.000008179    0.000061278
     10        7          -0.000108687    0.000204256   -0.000047207
     11        7          -0.000008156   -0.000084752    0.000008186
     12        6           0.000149634   -0.000070725    0.000113321
     13        6           0.000021380   -0.000083534    0.000041001
     14        6          -0.000006894   -0.000082019   -0.000181460
     15        6           0.000141234   -0.000129153   -0.000048001
     16        6           0.000078892    0.000137685   -0.000085928
     17        6          -0.000115498   -0.000306025   -0.000099619
     18        6          -0.000258029    0.000086368   -0.000026760
     19        6          -0.000060985    0.000677454    0.000101052
     20        6          -0.000059376    0.000089912   -0.000064932
     21        6           0.000079497    0.000041018    0.000002038
     22        6          -0.000126880   -0.000202375    0.000093740
     23        6           0.000055434   -0.000179227   -0.000082948
     24        6           0.000021637    0.000041737    0.000082261
     25        6          -0.000068935   -0.000032925   -0.000051576
     26        6          -0.000049181   -0.000007342    0.000002245
     27        6          -0.000018018   -0.000146891   -0.000129477
     28        6          -0.000055733    0.000081357    0.000128071
     29        6          -0.000062270    0.000081880   -0.000013935
     30        6          -0.000020722    0.000016718   -0.000005187
     31        6           0.000174468   -0.000237295    0.000146183
     32        6          -0.000030097   -0.000055536    0.000018184
     33        6           0.000121040    0.000138694   -0.000122924
     34        6           0.000168613   -0.000042581    0.000004837
     35        6           0.000004100    0.000025518   -0.000007545
     36        6           0.000012177   -0.000032365    0.000022796
     37        6           0.000261926   -0.000090335    0.000050464
     38        6          -0.000036646    0.000096750    0.000133369
     39        6           0.000127575    0.000132328    0.000048447
     40        6          -0.000254332   -0.000095922   -0.000024444
     41        6           0.000023135    0.000006083   -0.000014632
     42        6           0.000023605    0.000061298    0.000049808
     43        1           0.000035976   -0.000038303   -0.000005316
     44        1          -0.000010721   -0.000025377   -0.000009976
     45        1           0.000000914   -0.000018790   -0.000027526
     46        1           0.000000433    0.000068037   -0.000014170
     47        1          -0.000001161   -0.000018291    0.000019964
     48        1          -0.000004259   -0.000091428    0.000048137
     49        1           0.000025117    0.000013662   -0.000012050
     50        1           0.000061823    0.000135959    0.000039525
     51        1           0.000054200    0.000013118   -0.000061814
     52        1          -0.000037453   -0.000002020    0.000016685
     53        1           0.000006351   -0.000007013    0.000015011
     54        1           0.000036194   -0.000038709    0.000078203
     55        1          -0.000039456    0.000027785   -0.000002400
     56        1           0.000006450    0.000001025    0.000006540
     57        1           0.000005065    0.000003777   -0.000005389
     58        1           0.000000873    0.000008304    0.000008399
     59        1           0.000003947   -0.000046897   -0.000077266
     60        1           0.000047775    0.000004579   -0.000033564
     61        1           0.000021517    0.000006121    0.000008381
     62        1           0.000014883   -0.000023403    0.000001070
     63        1          -0.000061308    0.000117554   -0.000073677
     64        1          -0.000034382    0.000020563   -0.000032835
     65        1           0.000009004   -0.000023901   -0.000028591
     66        1          -0.000014497    0.000003612   -0.000016031
     67        1           0.000043542    0.000015086    0.000015733
     68        1           0.000005091    0.000008354    0.000013959
     69        1           0.000021343    0.000025782   -0.000070994
     70        1          -0.000009716   -0.000016419    0.000005814
     71        1           0.000004490   -0.000012629    0.000007802
     72        1           0.000073565   -0.000209264    0.000046019
     73        1           0.000007373   -0.000046376   -0.000059602
     74        1          -0.000132890   -0.000093812    0.000011443
     75        1          -0.000071999   -0.000073227   -0.000052852
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000677454 RMS     0.000099787

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000932654 RMS     0.000192486
 Search for a local minimum.
 Step number  58 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   47   49   48   51   52
                                                     53   54   55   56   57
                                                     58
 DE= -1.79D-05 DEPred=-1.78D-05 R= 1.01D+00
 SS=  1.41D+00  RLast= 1.07D-01 DXNew= 1.7939D-01 3.2000D-01
 Trust test= 1.01D+00 RLast= 1.07D-01 DXMaxT set to 1.79D-01
     Eigenvalues ---    0.00031   0.00124   0.00194   0.00247   0.00290
     Eigenvalues ---    0.00362   0.00382   0.00470   0.00476   0.00520
     Eigenvalues ---    0.00567   0.00671   0.00891   0.00959   0.01157
     Eigenvalues ---    0.01335   0.01458   0.01558   0.01581   0.01632
     Eigenvalues ---    0.01733   0.01822   0.01887   0.01941   0.02014
     Eigenvalues ---    0.02084   0.02133   0.02154   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02159   0.02165   0.02168
     Eigenvalues ---    0.02178   0.02204   0.02218   0.02258   0.02277
     Eigenvalues ---    0.02298   0.02383   0.02405   0.02848   0.03183
     Eigenvalues ---    0.03660   0.03713   0.03807   0.03820   0.04035
     Eigenvalues ---    0.04370   0.04660   0.04832   0.04883   0.04959
     Eigenvalues ---    0.04985   0.05180   0.05285   0.05547   0.05617
     Eigenvalues ---    0.05654   0.05675   0.05693   0.05724   0.05790
     Eigenvalues ---    0.06404   0.06950   0.07483   0.08185   0.08203
     Eigenvalues ---    0.08384   0.08520   0.08621   0.09320   0.09542
     Eigenvalues ---    0.09756   0.10150   0.10631   0.10873   0.11071
     Eigenvalues ---    0.12066   0.12157   0.12269   0.12339   0.12619
     Eigenvalues ---    0.12996   0.13829   0.15448   0.15738   0.15861
     Eigenvalues ---    0.15949   0.15986   0.15994   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16007
     Eigenvalues ---    0.16009   0.16028   0.16041   0.16064   0.16182
     Eigenvalues ---    0.16435   0.16669   0.17874   0.18402   0.18857
     Eigenvalues ---    0.19895   0.20909   0.21400   0.21897   0.21966
     Eigenvalues ---    0.22017   0.22105   0.22239   0.22400   0.22507
     Eigenvalues ---    0.22809   0.23124   0.23330   0.23525   0.23581
     Eigenvalues ---    0.23801   0.23807   0.24624   0.24746   0.24926
     Eigenvalues ---    0.25281   0.25363   0.25424   0.26030   0.26325
     Eigenvalues ---    0.26634   0.27470   0.28288   0.28901   0.29367
     Eigenvalues ---    0.29599   0.29930   0.30139   0.30361   0.30607
     Eigenvalues ---    0.31814   0.32007   0.33088   0.33160   0.33726
     Eigenvalues ---    0.33858   0.33908   0.33971   0.34032   0.34097
     Eigenvalues ---    0.34127   0.34169   0.34200   0.34248   0.34259
     Eigenvalues ---    0.34268   0.34271   0.34281   0.34286   0.34344
     Eigenvalues ---    0.34516   0.34610   0.34748   0.35116   0.35162
     Eigenvalues ---    0.35189   0.35222   0.35262   0.35274   0.35279
     Eigenvalues ---    0.35296   0.35315   0.35542   0.35608   0.36079
     Eigenvalues ---    0.36361   0.36688   0.37981   0.39450   0.40570
     Eigenvalues ---    0.41415   0.42341   0.42738   0.42912   0.43520
     Eigenvalues ---    0.45132   0.45460   0.45731   0.45904   0.46085
     Eigenvalues ---    0.46381   0.46494   0.46538   0.46616   0.47516
     Eigenvalues ---    0.47935   0.48303   0.49884   0.51386   0.51650
     Eigenvalues ---    0.52534   0.52704   0.53334   0.54411   0.55185
     Eigenvalues ---    0.58323   0.63358   0.66987   0.71027   0.79722
     Eigenvalues ---    0.94549   0.95045   0.98724   1.481921000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    58   57   56   55
 RFO step:  Lambda=-1.68688657D-05.
 DIIS coeffs:      3.68770     -2.56190     -0.12010     -0.00571
 Maximum step size (   0.179) exceeded in Quadratic search.
    -- Step size scaled by   0.750
 Iteration  1 RMS(Cart)=  0.01923450 RMS(Int)=  0.00028528
 Iteration  2 RMS(Cart)=  0.00036313 RMS(Int)=  0.00000182
 Iteration  3 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000181
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64552  -0.00027  -0.00047  -0.00021  -0.00068   2.64484
    R2        2.67176  -0.00028  -0.00061  -0.00017  -0.00079   2.67097
    R3        3.03152  -0.00007   0.00046   0.00038   0.00084   3.03236
    R4        3.30769  -0.00008   0.00001  -0.00001   0.00001   3.30770
    R5        2.59501   0.00011  -0.00004   0.00008   0.00004   2.59505
    R6        2.59367  -0.00010   0.00045  -0.00010   0.00035   2.59402
    R7        2.59751   0.00007  -0.00030   0.00008  -0.00022   2.59729
    R8        2.72436   0.00031  -0.00039   0.00000  -0.00039   2.72398
    R9        2.60236   0.00009  -0.00008   0.00019   0.00011   2.60247
   R10        2.58951  -0.00001  -0.00003   0.00001  -0.00002   2.58949
   R11        1.84150   0.00007   0.00003   0.00006   0.00009   1.84159
   R12        2.33173  -0.00001  -0.00006   0.00002  -0.00004   2.33169
   R13        2.66963  -0.00025  -0.00023  -0.00013  -0.00036   2.66927
   R14        1.88405   0.00002   0.00012   0.00009   0.00021   1.88426
   R15        2.56224  -0.00016   0.00035   0.00002   0.00037   2.56261
   R16        2.53119  -0.00017  -0.00049  -0.00010  -0.00059   2.53060
   R17        2.88839  -0.00018   0.00014  -0.00018  -0.00004   2.88835
   R18        2.90438  -0.00032  -0.00002   0.00000  -0.00002   2.90436
   R19        2.90235   0.00011  -0.00014  -0.00004  -0.00018   2.90217
   R20        2.81795  -0.00009  -0.00016   0.00025   0.00009   2.81804
   R21        2.12710  -0.00004  -0.00005   0.00001  -0.00004   2.12707
   R22        2.12110   0.00001  -0.00002   0.00008   0.00006   2.12116
   R23        2.86342  -0.00023   0.00002  -0.00017  -0.00015   2.86327
   R24        2.12367  -0.00001  -0.00004   0.00001  -0.00003   2.12364
   R25        2.11991   0.00003  -0.00011   0.00007  -0.00005   2.11986
   R26        2.86023   0.00017  -0.00004  -0.00010  -0.00014   2.86009
   R27        2.11955  -0.00001  -0.00012   0.00000  -0.00011   2.11943
   R28        2.12007   0.00010   0.00009   0.00008   0.00017   2.12025
   R29        2.56390  -0.00004  -0.00004  -0.00001  -0.00005   2.56385
   R30        2.83171   0.00017   0.00009  -0.00008   0.00001   2.83172
   R31        2.77932  -0.00004  -0.00037  -0.00017  -0.00054   2.77878
   R32        2.81571   0.00000   0.00002  -0.00009  -0.00008   2.81563
   R33        2.12141   0.00003  -0.00024   0.00009  -0.00014   2.12126
   R34        2.12521  -0.00012  -0.00002  -0.00012  -0.00015   2.12506
   R35        2.88724  -0.00028   0.00011  -0.00028  -0.00017   2.88707
   R36        2.83926   0.00001   0.00017   0.00025   0.00042   2.83968
   R37        2.14373  -0.00008  -0.00013  -0.00004  -0.00017   2.14357
   R38        2.84852   0.00007   0.00006   0.00006   0.00013   2.84865
   R39        2.12226   0.00003  -0.00001   0.00002   0.00001   2.12227
   R40        2.11961  -0.00001  -0.00005   0.00000  -0.00005   2.11955
   R41        2.84824  -0.00004  -0.00004  -0.00002  -0.00006   2.84818
   R42        2.12073   0.00004  -0.00007   0.00010   0.00003   2.12076
   R43        2.12012  -0.00001  -0.00010   0.00000  -0.00010   2.12002
   R44        2.63918   0.00005   0.00001   0.00004   0.00005   2.63923
   R45        2.64424   0.00006   0.00012   0.00008   0.00021   2.64445
   R46        2.64278   0.00003  -0.00020  -0.00005  -0.00025   2.64253
   R47        2.64755  -0.00004   0.00018  -0.00005   0.00013   2.64768
   R48        2.11068   0.00000  -0.00003   0.00001  -0.00002   2.11066
   R49        2.11041   0.00000  -0.00003   0.00001  -0.00002   2.11039
   R50        2.11070   0.00000  -0.00003   0.00001  -0.00002   2.11069
   R51        2.11064  -0.00002  -0.00002  -0.00002  -0.00004   2.11061
   R52        2.11037   0.00000  -0.00004   0.00003  -0.00001   2.11036
   R53        2.11100  -0.00001   0.00000   0.00000   0.00000   2.11100
   R54        2.66179   0.00015  -0.00013   0.00016   0.00004   2.66183
   R55        2.08660   0.00012   0.00003   0.00005   0.00009   2.08669
   R56        2.63400  -0.00001   0.00006   0.00000   0.00006   2.63406
   R57        2.08100   0.00001  -0.00003  -0.00002  -0.00004   2.08096
   R58        2.63551   0.00002   0.00006   0.00002   0.00008   2.63558
   R59        2.08062   0.00001  -0.00012   0.00008  -0.00004   2.08057
   R60        2.63251   0.00008  -0.00005   0.00001  -0.00003   2.63247
   R61        2.07966   0.00001   0.00001   0.00001   0.00002   2.07968
   R62        2.66523  -0.00011   0.00002  -0.00004  -0.00002   2.66521
   R63        2.62972  -0.00002  -0.00004   0.00006   0.00002   2.62975
   R64        2.08028   0.00001  -0.00001   0.00001   0.00001   2.08029
   R65        2.07922   0.00001  -0.00004   0.00000  -0.00003   2.07919
   R66        2.63418   0.00007  -0.00002   0.00001  -0.00001   2.63417
   R67        2.08174   0.00002   0.00005  -0.00001   0.00004   2.08178
   R68        2.63693   0.00012   0.00013   0.00003   0.00016   2.63710
   R69        2.07883   0.00002   0.00000   0.00003   0.00002   2.07885
   R70        2.07821   0.00002   0.00000   0.00002   0.00002   2.07823
   R71        2.65225   0.00001  -0.00050   0.00002  -0.00049   2.65176
   R72        2.64543  -0.00012   0.00049   0.00013   0.00062   2.64605
   R73        2.08445   0.00001  -0.00003   0.00005   0.00002   2.08447
   R74        2.63284  -0.00019  -0.00083  -0.00007  -0.00089   2.63195
   R75        2.08293   0.00014   0.00035   0.00004   0.00039   2.08332
   R76        2.67028  -0.00011   0.00075   0.00012   0.00087   2.67114
   R77        2.87709  -0.00030  -0.00015  -0.00003  -0.00017   2.87691
   R78        2.09287  -0.00008  -0.00018   0.00001  -0.00017   2.09270
    A1        2.02319  -0.00006  -0.00025  -0.00009  -0.00034   2.02285
    A2        1.93110   0.00017   0.00007   0.00017   0.00024   1.93134
    A3        1.87833   0.00047   0.00123  -0.00015   0.00109   1.87942
    A4        1.97396   0.00013   0.00034   0.00058   0.00093   1.97488
    A5        1.84288  -0.00015   0.00004   0.00013   0.00018   1.84306
    A6        1.79454  -0.00063  -0.00154  -0.00080  -0.00234   1.79221
    A7        2.07664  -0.00001   0.00031  -0.00022   0.00008   2.07671
    A8        1.89679   0.00000   0.00039  -0.00008   0.00032   1.89710
    A9        2.18822  -0.00076   0.00057   0.00074   0.00130   2.18952
   A10        2.11450   0.00034  -0.00094  -0.00079  -0.00173   2.11276
   A11        1.97376   0.00038   0.00009  -0.00029  -0.00021   1.97356
   A12        2.06472  -0.00019  -0.00030  -0.00003  -0.00033   2.06439
   A13        1.95481   0.00008   0.00094  -0.00015   0.00078   1.95559
   A14        1.86045   0.00028   0.00031   0.00035   0.00066   1.86111
   A15        1.83395  -0.00010  -0.00042   0.00025  -0.00018   1.83377
   A16        1.94781  -0.00054  -0.00104  -0.00005  -0.00109   1.94672
   A17        1.92668   0.00022   0.00024  -0.00034  -0.00010   1.92659
   A18        1.93618   0.00009   0.00003  -0.00001   0.00002   1.93619
   A19        1.97033  -0.00015   0.00090   0.00012   0.00101   1.97134
   A20        1.91515   0.00014   0.00025  -0.00018   0.00006   1.91521
   A21        1.90070  -0.00006  -0.00026  -0.00019  -0.00045   1.90026
   A22        1.87769   0.00009  -0.00046   0.00022  -0.00024   1.87746
   A23        1.92401   0.00002  -0.00044   0.00011  -0.00033   1.92368
   A24        1.87348  -0.00003  -0.00002  -0.00008  -0.00011   1.87337
   A25        1.99424  -0.00061  -0.00039  -0.00027  -0.00066   1.99359
   A26        1.87898   0.00032   0.00034   0.00019   0.00053   1.87951
   A27        1.89217   0.00002   0.00023  -0.00012   0.00012   1.89228
   A28        1.90776   0.00018  -0.00074   0.00017  -0.00057   1.90719
   A29        1.91417   0.00019   0.00037   0.00003   0.00040   1.91457
   A30        1.87249  -0.00008   0.00023   0.00001   0.00024   1.87273
   A31        1.98558   0.00011   0.00032  -0.00032   0.00000   1.98558
   A32        1.88320  -0.00005  -0.00029  -0.00002  -0.00031   1.88289
   A33        1.88965  -0.00004  -0.00038   0.00031  -0.00007   1.88958
   A34        1.91574  -0.00003   0.00029  -0.00019   0.00010   1.91584
   A35        1.89924   0.00000  -0.00024   0.00027   0.00003   1.89927
   A36        1.88805   0.00000   0.00029  -0.00003   0.00026   1.88831
   A37        2.03627   0.00005  -0.00013  -0.00002  -0.00014   2.03613
   A38        2.11262  -0.00016  -0.00067   0.00003  -0.00064   2.11198
   A39        2.13087   0.00011   0.00074   0.00005   0.00078   2.13165
   A40        2.20534  -0.00087  -0.00034   0.00016  -0.00017   2.20517
   A41        2.05940   0.00010   0.00028   0.00007   0.00034   2.05975
   A42        2.01826   0.00078   0.00004  -0.00023  -0.00019   2.01807
   A43        1.94602   0.00031  -0.00049   0.00004  -0.00045   1.94557
   A44        1.91762  -0.00007   0.00051  -0.00012   0.00039   1.91801
   A45        1.91845  -0.00016  -0.00032   0.00006  -0.00026   1.91819
   A46        1.91864  -0.00023   0.00045  -0.00022   0.00023   1.91887
   A47        1.88994   0.00010  -0.00013   0.00026   0.00013   1.89007
   A48        1.87150   0.00004  -0.00001  -0.00002  -0.00003   1.87147
   A49        1.96495   0.00012  -0.00045   0.00043  -0.00003   1.96493
   A50        1.93001  -0.00093   0.00073  -0.00007   0.00065   1.93066
   A51        1.87453   0.00042   0.00002  -0.00029  -0.00027   1.87426
   A52        1.94366   0.00070  -0.00021  -0.00012  -0.00033   1.94334
   A53        1.86735  -0.00026  -0.00012  -0.00001  -0.00013   1.86722
   A54        1.87881  -0.00003   0.00003   0.00005   0.00008   1.87889
   A55        1.93730   0.00002  -0.00011   0.00005  -0.00006   1.93724
   A56        1.90689   0.00001   0.00006  -0.00005   0.00002   1.90690
   A57        1.92162  -0.00002   0.00029  -0.00031  -0.00002   1.92160
   A58        1.91704  -0.00002  -0.00010   0.00009  -0.00001   1.91703
   A59        1.91094   0.00000  -0.00024   0.00023  -0.00001   1.91093
   A60        1.86881   0.00001   0.00011  -0.00002   0.00008   1.86889
   A61        1.94615  -0.00003  -0.00006   0.00003  -0.00002   1.94613
   A62        2.11399  -0.00017  -0.00008  -0.00013  -0.00022   2.11376
   A63        2.22216   0.00021   0.00013   0.00008   0.00021   2.22238
   A64        1.94982   0.00004   0.00007   0.00026   0.00034   1.95016
   A65        1.89561  -0.00010  -0.00029  -0.00039  -0.00068   1.89493
   A66        1.91786   0.00005  -0.00027   0.00018  -0.00009   1.91777
   A67        1.90960   0.00005  -0.00001  -0.00001  -0.00003   1.90957
   A68        1.91574  -0.00006   0.00017  -0.00014   0.00002   1.91576
   A69        1.87351   0.00002   0.00034   0.00010   0.00043   1.87394
   A70        2.10280   0.00024   0.00062   0.00005   0.00067   2.10347
   A71        2.09462  -0.00035  -0.00047  -0.00005  -0.00052   2.09409
   A72        2.08573   0.00010  -0.00014   0.00001  -0.00013   2.08560
   A73        2.10785  -0.00036   0.00044  -0.00020   0.00024   2.10809
   A74        2.09474   0.00033  -0.00048   0.00016  -0.00033   2.09442
   A75        2.08038   0.00003   0.00005   0.00003   0.00008   2.08046
   A76        1.93481  -0.00001  -0.00002   0.00001   0.00000   1.93480
   A77        1.92220   0.00000   0.00001  -0.00002   0.00000   1.92220
   A78        1.93220  -0.00001  -0.00001  -0.00003  -0.00004   1.93216
   A79        1.89221   0.00000   0.00002   0.00000   0.00002   1.89223
   A80        1.88995   0.00001   0.00000   0.00002   0.00002   1.88997
   A81        1.89127   0.00001  -0.00001   0.00002   0.00001   1.89128
   A82        1.93177  -0.00004   0.00002  -0.00008  -0.00005   1.93172
   A83        1.92115  -0.00002   0.00004  -0.00011  -0.00006   1.92108
   A84        1.93488  -0.00002  -0.00002   0.00004   0.00002   1.93490
   A85        1.89455   0.00002  -0.00002  -0.00005  -0.00007   1.89449
   A86        1.88745   0.00004  -0.00009   0.00016   0.00007   1.88752
   A87        1.89292   0.00002   0.00006   0.00004   0.00010   1.89302
   A88        2.10512  -0.00023   0.00012   0.00002   0.00014   2.10526
   A89        2.07754   0.00003   0.00003  -0.00011  -0.00008   2.07746
   A90        2.10002   0.00019  -0.00010   0.00012   0.00001   2.10004
   A91        2.09580   0.00001   0.00000  -0.00007  -0.00006   2.09574
   A92        2.09486  -0.00006   0.00007  -0.00004   0.00003   2.09489
   A93        2.09252   0.00005  -0.00007   0.00011   0.00004   2.09256
   A94        2.10097   0.00010   0.00000   0.00006   0.00006   2.10103
   A95        2.09323  -0.00004  -0.00015  -0.00002  -0.00016   2.09307
   A96        2.08898  -0.00006   0.00015  -0.00005   0.00011   2.08909
   A97        2.10074  -0.00008  -0.00004  -0.00007  -0.00010   2.10064
   A98        2.08795   0.00003  -0.00012  -0.00002  -0.00014   2.08781
   A99        2.09450   0.00006   0.00016   0.00008   0.00024   2.09474
   A100       2.09510   0.00020   0.00019   0.00016   0.00035   2.09545
   A101       2.10725  -0.00031  -0.00015  -0.00009  -0.00024   2.10700
   A102       2.08083   0.00012  -0.00004  -0.00007  -0.00011   2.08071
   A103       2.10969  -0.00006   0.00001   0.00007   0.00008   2.10977
   A104       2.08893   0.00006  -0.00001   0.00007   0.00006   2.08899
   A105       2.08451  -0.00001   0.00001  -0.00014  -0.00013   2.08438
   A106       2.08748   0.00004  -0.00001   0.00002   0.00001   2.08749
   A107       2.10475  -0.00001   0.00001   0.00007   0.00008   2.10483
   A108       2.09095  -0.00003   0.00000  -0.00009  -0.00009   2.09086
   A109       2.09684  -0.00010   0.00002  -0.00007  -0.00005   2.09679
   A110       2.09342  -0.00002   0.00019  -0.00010   0.00008   2.09350
   A111       2.09292   0.00012  -0.00021   0.00017  -0.00004   2.09289
   A112       2.09673   0.00006  -0.00001   0.00005   0.00004   2.09677
   A113       2.09226  -0.00003   0.00006  -0.00001   0.00005   2.09231
   A114       2.09420  -0.00003  -0.00005  -0.00004  -0.00009   2.09411
   A115       2.09070   0.00000  -0.00002  -0.00001  -0.00002   2.09068
   A116       2.09592   0.00000   0.00003   0.00002   0.00004   2.09596
   A117       2.09656   0.00000  -0.00001  -0.00001  -0.00002   2.09655
   A118       2.04558   0.00027   0.00008  -0.00018  -0.00010   2.04548
   A119       2.10025  -0.00038  -0.00006   0.00011   0.00005   2.10029
   A120       2.13707   0.00011   0.00002   0.00009   0.00011   2.13718
   A121       2.07929   0.00004   0.00026  -0.00007   0.00019   2.07948
   A122       2.09714   0.00003   0.00029   0.00021   0.00051   2.09765
   A123       2.10673  -0.00007  -0.00055  -0.00015  -0.00070   2.10603
   A124       2.06681  -0.00018  -0.00020  -0.00003  -0.00023   2.06658
   A125       2.11033   0.00006  -0.00104   0.00009  -0.00095   2.10938
   A126       2.10598   0.00012   0.00122  -0.00006   0.00117   2.10715
   A127       2.07640   0.00013  -0.00004   0.00006   0.00002   2.07642
   A128       2.09867   0.00042   0.00438  -0.00004   0.00434   2.10301
   A129       2.10812  -0.00055  -0.00434  -0.00003  -0.00436   2.10376
   A130       2.14207   0.00009   0.00027  -0.00002   0.00025   2.14231
   A131       2.03274   0.00004   0.00069   0.00004   0.00073   2.03347
   A132       2.10837  -0.00013  -0.00096  -0.00003  -0.00098   2.10738
   A133       1.82294   0.00012  -0.00038   0.00008  -0.00030   1.82264
   A134       1.82033   0.00003   0.00066  -0.00003   0.00063   1.82097
   A135       1.98967   0.00024   0.00066   0.00006   0.00072   1.99039
   A136       1.82250   0.00026  -0.00005   0.00011   0.00006   1.82256
   A137       2.00180  -0.00056  -0.00254  -0.00008  -0.00261   1.99919
   A138       1.98651  -0.00003   0.00170  -0.00013   0.00157   1.98808
    D1        2.62663   0.00042   0.00128  -0.00364  -0.00236   2.62427
    D2       -0.64798   0.00005  -0.00154  -0.00699  -0.00852  -0.65650
    D3        0.32362   0.00023   0.00126  -0.00419  -0.00293   0.32069
    D4       -2.95099  -0.00014  -0.00155  -0.00754  -0.00909  -2.96008
    D5       -1.65509   0.00070   0.00193  -0.00415  -0.00222  -1.65731
    D6        1.35349   0.00034  -0.00089  -0.00750  -0.00838   1.34511
    D7        1.15190   0.00006  -0.00686  -0.00078  -0.00764   1.14426
    D8       -1.96479  -0.00017  -0.00871  -0.00142  -0.01013  -1.97492
    D9       -2.96034   0.00016  -0.00644  -0.00089  -0.00733  -2.96767
   D10        0.20616  -0.00006  -0.00829  -0.00153  -0.00982   0.19633
   D11       -0.88750  -0.00004  -0.00672  -0.00054  -0.00726  -0.89476
   D12        2.27899  -0.00026  -0.00857  -0.00118  -0.00975   2.26924
   D13       -0.71335   0.00006   0.00051  -0.00158  -0.00107  -0.71442
   D14        1.42165  -0.00037   0.00000  -0.00151  -0.00150   1.42015
   D15       -2.80549  -0.00019  -0.00003  -0.00124  -0.00126  -2.80676
   D16       -2.89779  -0.00002   0.00516   0.00232   0.00748  -2.89032
   D17        0.28590  -0.00029   0.00548   0.00260   0.00808   0.29398
   D18       -0.75234   0.00006   0.00448   0.00202   0.00650  -0.74585
   D19        2.47628   0.00003   0.00520   0.00130   0.00650   2.48278
   D20       -0.92047   0.00016   0.00422   0.00610   0.01031  -0.91016
   D21        2.22632  -0.00014   0.00415   0.00696   0.01111   2.23743
   D22        2.34482   0.00050   0.00691   0.00925   0.01616   2.36098
   D23       -0.79157   0.00019   0.00684   0.01012   0.01696  -0.77461
   D24       -3.11118  -0.00027  -0.00248  -0.00064  -0.00312  -3.11430
   D25        0.00495  -0.00005  -0.00059   0.00002  -0.00057   0.00437
   D26       -0.00449  -0.00004   0.00026  -0.00083  -0.00057  -0.00506
   D27       -3.14155   0.00005   0.00132   0.00005   0.00137  -3.14018
   D28        0.73817   0.00010  -0.00578  -0.00033  -0.00611   0.73205
   D29       -1.35602  -0.00001  -0.00597  -0.00056  -0.00652  -1.36254
   D30        2.88116  -0.00002  -0.00592  -0.00025  -0.00617   2.87498
   D31       -1.34623   0.00006  -0.00610  -0.00064  -0.00674  -1.35297
   D32        2.84277  -0.00005  -0.00629  -0.00086  -0.00715   2.83562
   D33        0.79676  -0.00006  -0.00625  -0.00055  -0.00680   0.78996
   D34        2.77518   0.00017  -0.00557  -0.00034  -0.00591   2.76927
   D35        0.68100   0.00005  -0.00576  -0.00056  -0.00632   0.67468
   D36       -1.36501   0.00005  -0.00572  -0.00025  -0.00597  -1.37098
   D37        2.89448   0.00014  -0.01639   0.00365  -0.01274   2.88175
   D38        0.77208   0.00008  -0.01544   0.00347  -0.01196   0.76012
   D39       -1.24835  -0.00001  -0.01600   0.00342  -0.01258  -1.26093
   D40       -1.24929   0.00010  -0.01565   0.00366  -0.01200  -1.26129
   D41        2.91149   0.00004  -0.01470   0.00348  -0.01122   2.90027
   D42        0.89106  -0.00005  -0.01527   0.00343  -0.01184   0.87922
   D43        0.90711   0.00006  -0.01607   0.00317  -0.01290   0.89421
   D44       -1.21530   0.00000  -0.01512   0.00300  -0.01212  -1.22742
   D45        3.04746  -0.00009  -0.01568   0.00294  -0.01274   3.03472
   D46        0.80422  -0.00004   0.00557  -0.00068   0.00489   0.80911
   D47        2.93418  -0.00003   0.00594  -0.00114   0.00480   2.93898
   D48       -1.30937  -0.00008   0.00593  -0.00103   0.00490  -1.30447
   D49       -1.30651  -0.00019   0.00457  -0.00046   0.00411  -1.30240
   D50        0.82346  -0.00019   0.00494  -0.00092   0.00402   0.82747
   D51        2.86308  -0.00023   0.00493  -0.00081   0.00412   2.86721
   D52        2.80821   0.00028   0.00571  -0.00014   0.00557   2.81378
   D53       -1.34501   0.00028   0.00608  -0.00060   0.00548  -1.33953
   D54        0.69462   0.00024   0.00607  -0.00049   0.00558   0.70020
   D55        2.85252  -0.00019   0.00608   0.00053   0.00662   2.85914
   D56       -0.37709  -0.00017   0.00527   0.00126   0.00654  -0.37055
   D57       -1.31510  -0.00005   0.00664   0.00053   0.00717  -1.30793
   D58        1.73848  -0.00003   0.00583   0.00126   0.00709   1.74556
   D59        0.72258  -0.00002   0.00611   0.00061   0.00673   0.72931
   D60       -2.50703   0.00000   0.00530   0.00134   0.00665  -2.50038
   D61       -3.01878  -0.00034  -0.01735   0.00329  -0.01406  -3.03283
   D62        1.13275  -0.00021  -0.01794   0.00362  -0.01432   1.11843
   D63       -0.92277  -0.00012  -0.01804   0.00369  -0.01435  -0.93712
   D64       -0.91229  -0.00021  -0.01771   0.00348  -0.01424  -0.92652
   D65       -3.04395  -0.00007  -0.01831   0.00381  -0.01450  -3.05845
   D66        1.18372   0.00001  -0.01841   0.00388  -0.01453   1.16919
   D67        1.13608  -0.00009  -0.01766   0.00360  -0.01405   1.12203
   D68       -0.99558   0.00005  -0.01825   0.00394  -0.01431  -1.00990
   D69       -3.05110   0.00014  -0.01835   0.00400  -0.01435  -3.06545
   D70       -3.13017  -0.00002   0.00519  -0.00294   0.00224  -3.12792
   D71       -1.01352  -0.00002   0.00504  -0.00283   0.00220  -1.01131
   D72        1.03419  -0.00002   0.00537  -0.00306   0.00231   1.03650
   D73        1.04115  -0.00001   0.00513  -0.00256   0.00257   1.04372
   D74       -3.12539  -0.00002   0.00498  -0.00245   0.00253  -3.12286
   D75       -1.07768  -0.00001   0.00532  -0.00269   0.00263  -1.07505
   D76       -1.02195   0.00001   0.00475  -0.00257   0.00218  -1.01977
   D77        1.09470   0.00000   0.00459  -0.00246   0.00214   1.09684
   D78       -3.14077   0.00001   0.00493  -0.00269   0.00224  -3.13853
   D79       -0.12827  -0.00012   0.00082   0.00024   0.00106  -0.12721
   D80        2.99165   0.00004  -0.00039   0.00034  -0.00005   2.99161
   D81        3.10514  -0.00015   0.00164  -0.00052   0.00111   3.10625
   D82       -0.05812   0.00001   0.00043  -0.00042   0.00001  -0.05812
   D83        0.99558  -0.00011   0.00125  -0.00160  -0.00035   0.99524
   D84       -1.19102  -0.00040   0.00130  -0.00171  -0.00040  -1.19142
   D85        3.04668  -0.00010   0.00086  -0.00156  -0.00070   3.04598
   D86       -2.12479  -0.00027   0.00243  -0.00170   0.00073  -2.12406
   D87        1.97179  -0.00056   0.00248  -0.00181   0.00068   1.97247
   D88       -0.07369  -0.00026   0.00204  -0.00166   0.00038  -0.07331
   D89        0.12854   0.00019  -0.00612  -0.00160  -0.00773   0.12081
   D90       -2.96379  -0.00012  -0.00575  -0.00127  -0.00702  -2.97081
   D91       -3.03241   0.00032  -0.00721  -0.00151  -0.00872  -3.04113
   D92        0.15844   0.00001  -0.00683  -0.00117  -0.00800   0.15044
   D93       -1.96308   0.00000   0.00288  -0.00021   0.00267  -1.96041
   D94        1.20095   0.00003   0.00291   0.00004   0.00295   1.20390
   D95        0.16799  -0.00004   0.00351  -0.00049   0.00302   0.17101
   D96       -2.95116  -0.00001   0.00354  -0.00024   0.00330  -2.94786
   D97        2.20738  -0.00006   0.00367  -0.00049   0.00318   2.21056
   D98       -0.91177  -0.00004   0.00370  -0.00024   0.00346  -0.90831
   D99        1.31876   0.00032  -0.00399  -0.00371  -0.00771   1.31106
   D100      -2.85658   0.00034  -0.00416  -0.00382  -0.00798  -2.86455
   D101      -0.81194   0.00034  -0.00407  -0.00383  -0.00790  -0.81984
   D102      -2.78527  -0.00028  -0.00354  -0.00358  -0.00712  -2.79239
   D103      -0.67743  -0.00026  -0.00370  -0.00369  -0.00739  -0.68481
   D104       1.36721  -0.00027  -0.00361  -0.00369  -0.00731   1.35990
   D105      -0.73657  -0.00009  -0.00368  -0.00359  -0.00728  -0.74385
   D106       1.37127  -0.00008  -0.00384  -0.00370  -0.00755   1.36373
   D107      -2.86728  -0.00008  -0.00376  -0.00371  -0.00747  -2.87475
   D108       1.35018  -0.00050  -0.00202  -0.00345  -0.00547   1.34471
   D109      -1.78248  -0.00025  -0.00371  -0.00397  -0.00768  -1.79017
   D110      -0.84841  -0.00047  -0.00182  -0.00386  -0.00569  -0.85410
   D111       2.30211  -0.00023  -0.00352  -0.00438  -0.00790   2.29421
   D112      -2.89015  -0.00052  -0.00158  -0.00381  -0.00539  -2.89555
   D113       0.26036  -0.00028  -0.00327  -0.00433  -0.00760   0.25276
   D114      -1.04789   0.00001   0.00328   0.00055   0.00382  -1.04407
   D115       3.14119   0.00001   0.00325   0.00056   0.00381  -3.13818
   D116       1.04994   0.00001   0.00327   0.00055   0.00382   1.05376
   D117       3.12462   0.00000   0.00334   0.00051   0.00385   3.12847
   D118       1.03052   0.00000   0.00331   0.00052   0.00383   1.03435
   D119      -1.06073   0.00000   0.00333   0.00052   0.00385  -1.05689
   D120       1.07719   0.00000   0.00341   0.00035   0.00376   1.08094
   D121      -1.01691   0.00000   0.00338   0.00036   0.00374  -1.01317
   D122      -3.10817   0.00000   0.00340   0.00036   0.00375  -3.10441
   D123      -0.99059  -0.00006  -0.00072  -0.00494  -0.00566  -0.99625
   D124      -3.08497  -0.00005  -0.00075  -0.00476  -0.00550  -3.09047
   D125       1.10387  -0.00005  -0.00083  -0.00476  -0.00560   1.09827
   D126      -3.09027   0.00001  -0.00040  -0.00461  -0.00501  -3.09527
   D127       1.09854   0.00002  -0.00042  -0.00443  -0.00485   1.09368
   D128      -0.99581   0.00002  -0.00051  -0.00444  -0.00495  -1.00076
   D129       1.14134  -0.00001  -0.00090  -0.00464  -0.00553   1.13581
   D130      -0.95305   0.00000  -0.00092  -0.00446  -0.00538  -0.95842
   D131      -3.04739   0.00000  -0.00101  -0.00446  -0.00547  -3.05287
   D132      -3.07693   0.00046  -0.00122  -0.00041  -0.00163  -3.07856
   D133       0.03077   0.00010   0.00025   0.00064   0.00089   0.03166
   D134       0.05578   0.00021   0.00046   0.00010   0.00056   0.05634
   D135      -3.11970  -0.00014   0.00193   0.00115   0.00309  -3.11661
   D136       3.12033  -0.00024   0.00222   0.00074   0.00296   3.12328
   D137      -0.01923  -0.00022   0.00233   0.00058   0.00291  -0.01633
   D138      -0.01243   0.00001   0.00054   0.00023   0.00077  -0.01166
   D139       3.13120   0.00002   0.00065   0.00006   0.00072   3.13191
   D140      -3.11546   0.00003  -0.00025   0.00031   0.00007  -3.11539
   D141       0.02912  -0.00001  -0.00070  -0.00003  -0.00073   0.02839
   D142       0.00387   0.00001  -0.00029   0.00007  -0.00022   0.00366
   D143      -3.13473  -0.00003  -0.00074  -0.00027  -0.00101  -3.13574
   D144       3.11922  -0.00003   0.00027  -0.00023   0.00004   3.11926
   D145      -0.02247  -0.00002   0.00021  -0.00006   0.00014  -0.02232
   D146      -0.00029   0.00000   0.00030   0.00002   0.00032   0.00003
   D147       3.14122   0.00001   0.00023   0.00018   0.00042  -3.14155
   D148       3.08371  -0.00059  -0.00141   0.00041  -0.00101   3.08270
   D149      -0.06301  -0.00029  -0.00135  -0.00045  -0.00179  -0.06480
   D150      -0.02356  -0.00022  -0.00291  -0.00065  -0.00356  -0.02712
   D151       3.11291   0.00007  -0.00284  -0.00151  -0.00435   3.10856
   D152      -0.02345  -0.00016  -0.00065  -0.00021  -0.00086  -0.02430
   D153       3.12922  -0.00001  -0.00139  -0.00039  -0.00178   3.12744
   D154       3.11611  -0.00017  -0.00076  -0.00004  -0.00080   3.11531
   D155      -0.01441  -0.00003  -0.00150  -0.00023  -0.00172  -0.01613
   D156      -0.00420  -0.00001   0.00004  -0.00010  -0.00006  -0.00426
   D157       3.13633  -0.00003   0.00000  -0.00027  -0.00027   3.13607
   D158       3.13441   0.00002   0.00050   0.00024   0.00073   3.13514
   D159      -0.00824   0.00001   0.00046   0.00007   0.00052  -0.00772
   D160      -0.00299  -0.00001  -0.00006  -0.00008  -0.00014  -0.00313
   D161       3.13958   0.00001   0.00004   0.00014   0.00018   3.13976
   D162       3.13870  -0.00002   0.00000  -0.00024  -0.00024   3.13845
   D163      -0.00192   0.00000   0.00010  -0.00002   0.00008  -0.00184
   D164      -3.11981   0.00045   0.00130  -0.00040   0.00090  -3.11891
   D165       0.02514   0.00031   0.00172  -0.00049   0.00123   0.02637
   D166       0.02694   0.00015   0.00123   0.00046   0.00169   0.02863
   D167      -3.11129   0.00001   0.00165   0.00037   0.00202  -3.10927
   D168       0.01589   0.00008  -0.00025  -0.00014  -0.00039   0.01550
   D169      -3.12904   0.00022  -0.00066  -0.00005  -0.00072  -3.12976
   D170      -3.13675  -0.00006   0.00049   0.00004   0.00053  -3.13622
   D171       0.00151   0.00008   0.00007   0.00013   0.00021   0.00171
   D172       0.00090   0.00001   0.00019   0.00004   0.00024   0.00114
   D173      -3.14107   0.00000   0.00024  -0.00006   0.00018  -3.14089
   D174      -3.13963   0.00002   0.00023   0.00022   0.00045  -3.13919
   D175       0.00159   0.00001   0.00028   0.00011   0.00039   0.00197
   D176       0.00268   0.00000  -0.00018   0.00005  -0.00014   0.00254
   D177      -3.13854   0.00001  -0.00023   0.00015  -0.00008  -3.13862
   D178      -3.13989  -0.00001  -0.00028  -0.00017  -0.00046  -3.14035
   D179       0.00207   0.00000  -0.00033  -0.00007  -0.00040   0.00167
   D180       3.11300   0.00032   0.00259   0.00110   0.00369   3.11669
   D181      -0.03599   0.00021   0.00235   0.00099   0.00335  -0.03264
   D182      -0.00235   0.00008   0.00064   0.00043   0.00106  -0.00128
   D183       3.13185  -0.00003   0.00040   0.00032   0.00072   3.13257
   D184      -0.00080  -0.00002  -0.00034  -0.00007  -0.00041  -0.00120
   D185       3.12910  -0.00012  -0.00157   0.00006  -0.00151   3.12759
   D186      -3.13495   0.00009  -0.00010   0.00003  -0.00007  -3.13502
   D187      -0.00505  -0.00001  -0.00134   0.00016  -0.00118  -0.00623
   D188       0.00123  -0.00007   0.00003  -0.00068  -0.00065   0.00058
   D189      -3.14047  -0.00011   0.00180  -0.00200  -0.00020  -3.14067
   D190      -3.12870   0.00003   0.00128  -0.00081   0.00047  -3.12823
   D191       0.01279  -0.00001   0.00305  -0.00213   0.00092   0.01371
   D192       0.00145   0.00010   0.00001   0.00118   0.00119   0.00264
   D193       3.13832   0.00001  -0.00109   0.00026  -0.00083   3.13750
   D194      -3.14003   0.00015  -0.00177   0.00250   0.00074  -3.13929
   D195      -0.00316   0.00005  -0.00287   0.00159  -0.00128  -0.00444
   D196       1.37527   0.00013   0.08357  -0.01817   0.06540   1.44067
   D197      -2.80738   0.00004   0.08159  -0.01807   0.06352  -2.74386
   D198      -0.70994  -0.00007   0.08089  -0.01808   0.06281  -0.64714
   D199      -1.76643   0.00009   0.08537  -0.01952   0.06586  -1.70057
   D200       0.33410  -0.00001   0.08340  -0.01941   0.06398   0.39808
   D201       2.43154  -0.00011   0.08270  -0.01943   0.06327   2.49481
         Item               Value     Threshold  Converged?
 Maximum Force            0.000933     0.000450     NO 
 RMS     Force            0.000192     0.000300     YES
 Maximum Displacement     0.114252     0.001800     NO 
 RMS     Displacement     0.019285     0.001200     NO 
 Predicted change in Energy=-2.553906D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.637116   -2.730408   -1.381433
      2          9           0       -7.049664    1.196187   -1.107220
      3          9           0       -6.978564    0.517230    0.952760
      4          9           0       -5.821284    2.248658    0.339415
      5          8           0        4.291129    1.346463    0.488416
      6          8           0        2.310081   -1.656525   -1.658417
      7          8           0        4.908556   -0.055919    2.010583
      8          8           0       -2.128885   -3.630370   -2.333840
      9          8           0       -0.549848   -1.927279   -1.794453
     10          7           0       -1.377840   -3.472289    0.017605
     11          7           0       -4.019264   -2.120080   -0.368848
     12          6           0        3.322272    1.765492   -0.493191
     13          6           0        3.028326    0.667004   -1.514500
     14          6           0        2.057548    2.168959    0.281287
     15          6           0        3.954532    2.982785   -1.183857
     16          6           0        2.900624   -0.683582   -0.895296
     17          6           0        3.431899   -0.973983    0.318842
     18          6           0        1.058019    2.965702   -0.532291
     19          6           0        3.324662   -2.279912    1.045820
     20          6           0        5.401598    2.777616   -1.577003
     21          6           0        4.216441    0.068719    0.996734
     22          6           0        3.862233   -3.452745    0.227545
     23          6           0        1.909558   -2.524666    1.488159
     24          6           0       -0.069443    3.450961    0.312313
     25          6           0        5.964178    4.013945   -2.230737
     26          6           0        5.368914   -3.462650    0.189458
     27          6           0        0.944314   -2.951536    0.573479
     28          6           0        1.548679   -2.317153    2.824188
     29          6           0       -1.363456    2.951661    0.134369
     30          6           0        0.155044    4.438585    1.280439
     31          6           0       -0.398558   -3.108900    0.968476
     32          6           0        0.231721   -2.522535    3.232048
     33          6           0       -0.746785   -2.906541    2.320115
     34          6           0       -2.418400    3.434414    0.908455
     35          6           0       -0.898789    4.916720    2.055934
     36          6           0       -2.188311    4.416593    1.870461
     37          6           0       -2.926210   -1.612676   -0.990711
     38          6           0       -2.820656   -0.258207   -1.341975
     39          6           0       -3.879664    0.608072   -1.044151
     40          6           0       -5.003559    0.086422   -0.408115
     41          6           0       -5.032124   -1.290164   -0.088426
     42          6           0       -6.182889    0.985252   -0.063190
     43          1           0        3.861618    0.617219   -2.269556
     44          1           0        2.088906    0.929507   -2.069948
     45          1           0        2.380556    2.776229    1.169983
     46          1           0        1.569660    1.237882    0.673021
     47          1           0        3.343648    3.217806   -2.094611
     48          1           0        3.890158    3.857128   -0.483689
     49          1           0        0.662826    2.336856   -1.373978
     50          1           0        1.563872    3.858361   -0.992564
     51          1           0        3.967765   -2.203256    1.977075
     52          1           0        6.001528    2.523642   -0.662213
     53          1           0        5.490344    1.908829   -2.280823
     54          1           0        3.494497   -4.407969    0.687735
     55          1           0        3.456621   -3.406548   -0.817409
     56          1           0        5.387688    4.274377   -3.151239
     57          1           0        7.030216    3.845736   -2.517866
     58          1           0        5.921069    4.884416   -1.532203
     59          1           0        1.533520   -1.274049   -2.106043
     60          1           0        5.759403   -2.500231   -0.221272
     61          1           0        5.730426   -4.297786   -0.457842
     62          1           0        5.791858   -3.600721    1.214130
     63          1           0        1.242704   -3.135834   -0.473571
     64          1           0        2.304706   -1.989417    3.554696
     65          1           0       -1.552322    2.171480   -0.619176
     66          1           0        1.170703    4.836468    1.426277
     67          1           0       -0.042308   -2.370348    4.287318
     68          1           0       -1.783137   -3.052912    2.659411
     69          1           0       -3.435952    3.039754    0.758719
     70          1           0       -0.713334    5.691034    2.815027
     71          1           0       -3.020617    4.796219    2.480871
     72          1           0       -1.995282   -4.183596    0.344764
     73          1           0       -1.910260    0.116418   -1.839534
     74          1           0       -3.821281    1.679884   -1.295547
     75          1           0       -5.909182   -1.735024    0.420712
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980116      0.0538348      0.0412682
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.5769165942 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440977196683     A.U. after   14 cycles
             Convg  =    0.4327D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000055499    0.000031726   -0.000022779
      2        9           0.000007454   -0.000027064    0.000015532
      3        9          -0.000024274    0.000147089   -0.000042493
      4        9          -0.000048853    0.000025090   -0.000025816
      5        8          -0.000075001    0.000066048    0.000148547
      6        8          -0.000018852   -0.000070117    0.000053093
      7        8          -0.000095613   -0.000062698    0.000026610
      8        8          -0.000040145   -0.000057978    0.000105888
      9        8           0.000042779    0.000008048    0.000032582
     10        7           0.000020184    0.000161206   -0.000131287
     11        7          -0.000058934    0.000007600   -0.000016742
     12        6           0.000164199   -0.000047593    0.000085475
     13        6           0.000065334    0.000020520    0.000027104
     14        6          -0.000045429   -0.000037135   -0.000124173
     15        6           0.000082429   -0.000181908   -0.000015464
     16        6           0.000084202    0.000086849   -0.000192807
     17        6          -0.000021176   -0.000214548   -0.000109678
     18        6          -0.000143250    0.000073882    0.000012916
     19        6           0.000093591    0.000513843    0.000046353
     20        6          -0.000139163    0.000074599   -0.000070599
     21        6           0.000017037   -0.000059266    0.000055036
     22        6          -0.000075857   -0.000187062    0.000136605
     23        6           0.000015117   -0.000064289    0.000023985
     24        6          -0.000096217   -0.000034031    0.000104629
     25        6          -0.000042608   -0.000002767   -0.000029182
     26        6          -0.000045055   -0.000013046    0.000016871
     27        6          -0.000092207   -0.000006807   -0.000083143
     28        6          -0.000008116    0.000022838    0.000029954
     29        6           0.000005488    0.000028573   -0.000058637
     30        6           0.000028415    0.000024630   -0.000002694
     31        6           0.000108309   -0.000177922    0.000142374
     32        6          -0.000051745    0.000006362    0.000007831
     33        6           0.000060218    0.000081369   -0.000071945
     34        6           0.000091260   -0.000055682    0.000025468
     35        6           0.000042042    0.000006808   -0.000021342
     36        6          -0.000030279    0.000000921    0.000015313
     37        6           0.000187753   -0.000053716   -0.000014427
     38        6          -0.000000397   -0.000077242    0.000114637
     39        6          -0.000008933    0.000130366   -0.000057449
     40        6           0.000024089    0.000064662    0.000042595
     41        6          -0.000098250   -0.000118383    0.000031212
     42        6           0.000025894    0.000016132    0.000027475
     43        1           0.000053515   -0.000007042   -0.000019301
     44        1           0.000019675   -0.000006206   -0.000021585
     45        1          -0.000009769   -0.000002425   -0.000011177
     46        1           0.000001166    0.000055149   -0.000004928
     47        1           0.000005037   -0.000055771   -0.000015175
     48        1           0.000004577   -0.000044160    0.000025714
     49        1           0.000044783    0.000028878   -0.000036988
     50        1           0.000034424    0.000081212    0.000001924
     51        1           0.000048728    0.000026741    0.000000502
     52        1          -0.000041244   -0.000002533    0.000009137
     53        1          -0.000021913    0.000009630   -0.000008593
     54        1           0.000047927   -0.000015926    0.000039984
     55        1          -0.000017592    0.000043763   -0.000025344
     56        1           0.000008073    0.000003971   -0.000000153
     57        1          -0.000001396    0.000006184   -0.000001662
     58        1           0.000005417    0.000003227    0.000009530
     59        1          -0.000028036   -0.000018972   -0.000028715
     60        1           0.000035808    0.000000084   -0.000029701
     61        1           0.000019184    0.000011143    0.000004925
     62        1           0.000014073   -0.000011295   -0.000000570
     63        1          -0.000034593    0.000040418   -0.000034204
     64        1          -0.000028740    0.000037209   -0.000022551
     65        1          -0.000014446   -0.000007127    0.000010246
     66        1          -0.000003930   -0.000002732    0.000001108
     67        1           0.000023322   -0.000013582    0.000004010
     68        1           0.000002141   -0.000021893    0.000011573
     69        1          -0.000000397    0.000018800   -0.000039447
     70        1          -0.000005542   -0.000004135    0.000008964
     71        1           0.000000066   -0.000010948   -0.000001541
     72        1           0.000017750   -0.000094601    0.000027276
     73        1           0.000017821   -0.000001575   -0.000051445
     74        1          -0.000030128   -0.000072835    0.000020742
     75        1          -0.000015699   -0.000022561   -0.000059990
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000513843 RMS     0.000069997

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000372895 RMS     0.000077925
 Search for a local minimum.
 Step number  59 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   47   48   52   53   54
                                                     55   56   57   58   59
 DE= -2.56D-05 DEPred=-2.55D-05 R= 1.00D+00
 SS=  1.41D+00  RLast= 1.79D-01 DXNew= 3.0170D-01 5.3817D-01
 Trust test= 1.00D+00 RLast= 1.79D-01 DXMaxT set to 3.02D-01
     Eigenvalues ---    0.00034   0.00128   0.00200   0.00248   0.00287
     Eigenvalues ---    0.00357   0.00386   0.00470   0.00475   0.00519
     Eigenvalues ---    0.00568   0.00675   0.00891   0.00976   0.01158
     Eigenvalues ---    0.01334   0.01457   0.01559   0.01580   0.01632
     Eigenvalues ---    0.01733   0.01824   0.01888   0.01947   0.02018
     Eigenvalues ---    0.02097   0.02132   0.02154   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02159   0.02165   0.02168
     Eigenvalues ---    0.02178   0.02205   0.02221   0.02263   0.02278
     Eigenvalues ---    0.02299   0.02381   0.02411   0.02853   0.03173
     Eigenvalues ---    0.03663   0.03714   0.03805   0.03821   0.04035
     Eigenvalues ---    0.04375   0.04661   0.04833   0.04882   0.04959
     Eigenvalues ---    0.04987   0.05173   0.05293   0.05548   0.05617
     Eigenvalues ---    0.05654   0.05677   0.05693   0.05724   0.05786
     Eigenvalues ---    0.06457   0.06978   0.07485   0.08190   0.08205
     Eigenvalues ---    0.08385   0.08522   0.08615   0.09326   0.09545
     Eigenvalues ---    0.09764   0.10174   0.10638   0.10877   0.11063
     Eigenvalues ---    0.12064   0.12153   0.12274   0.12340   0.12625
     Eigenvalues ---    0.12984   0.13823   0.15426   0.15766   0.15892
     Eigenvalues ---    0.15950   0.15984   0.15993   0.15996   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16007
     Eigenvalues ---    0.16008   0.16030   0.16043   0.16062   0.16181
     Eigenvalues ---    0.16439   0.16677   0.17871   0.18376   0.18780
     Eigenvalues ---    0.19904   0.20951   0.21427   0.21895   0.21944
     Eigenvalues ---    0.22008   0.22107   0.22236   0.22392   0.22506
     Eigenvalues ---    0.22815   0.23140   0.23332   0.23526   0.23584
     Eigenvalues ---    0.23796   0.23881   0.24615   0.24743   0.24921
     Eigenvalues ---    0.25273   0.25354   0.25494   0.26117   0.26421
     Eigenvalues ---    0.26506   0.27545   0.28293   0.28916   0.29387
     Eigenvalues ---    0.29600   0.29929   0.30141   0.30361   0.30595
     Eigenvalues ---    0.31828   0.32005   0.33096   0.33173   0.33740
     Eigenvalues ---    0.33861   0.33908   0.33976   0.34037   0.34099
     Eigenvalues ---    0.34128   0.34170   0.34200   0.34249   0.34258
     Eigenvalues ---    0.34268   0.34272   0.34283   0.34287   0.34343
     Eigenvalues ---    0.34515   0.34604   0.34773   0.35121   0.35182
     Eigenvalues ---    0.35189   0.35222   0.35266   0.35274   0.35276
     Eigenvalues ---    0.35296   0.35321   0.35549   0.35612   0.36096
     Eigenvalues ---    0.36373   0.36660   0.37954   0.39595   0.40646
     Eigenvalues ---    0.41444   0.42345   0.42760   0.42918   0.43583
     Eigenvalues ---    0.45162   0.45615   0.45800   0.45967   0.46100
     Eigenvalues ---    0.46390   0.46493   0.46545   0.46637   0.47542
     Eigenvalues ---    0.48016   0.48359   0.49940   0.51440   0.51696
     Eigenvalues ---    0.52547   0.52730   0.53319   0.54477   0.55365
     Eigenvalues ---    0.58264   0.63703   0.67453   0.71028   0.79802
     Eigenvalues ---    0.94153   0.95014   0.98960   1.451451000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    59   58   57   56   55
 RFO step:  Lambda=-3.29648594D-06.
 DIIS coeffs:      1.65182     -0.53037     -2.39990      2.29783     -0.01938
 Iteration  1 RMS(Cart)=  0.00670616 RMS(Int)=  0.00001045
 Iteration  2 RMS(Cart)=  0.00001945 RMS(Int)=  0.00000109
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000109
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64484  -0.00012  -0.00037   0.00004  -0.00033   2.64451
    R2        2.67097  -0.00005  -0.00047   0.00010  -0.00037   2.67060
    R3        3.03236  -0.00009   0.00038  -0.00020   0.00018   3.03254
    R4        3.30770  -0.00003   0.00024  -0.00005   0.00019   3.30788
    R5        2.59505   0.00000   0.00000  -0.00004  -0.00004   2.59501
    R6        2.59402  -0.00006   0.00008  -0.00005   0.00003   2.59405
    R7        2.59729   0.00001  -0.00006   0.00001  -0.00006   2.59723
    R8        2.72398   0.00018  -0.00002  -0.00008  -0.00011   2.72387
    R9        2.60247   0.00004   0.00013   0.00004   0.00017   2.60264
   R10        2.58949  -0.00009  -0.00042   0.00022  -0.00020   2.58929
   R11        1.84159   0.00001   0.00000   0.00003   0.00003   1.84162
   R12        2.33169   0.00005  -0.00001   0.00006   0.00005   2.33174
   R13        2.66927  -0.00003  -0.00011  -0.00004  -0.00014   2.66913
   R14        1.88426   0.00000   0.00014  -0.00002   0.00012   1.88438
   R15        2.56261  -0.00013  -0.00003  -0.00008  -0.00012   2.56250
   R16        2.53060  -0.00007  -0.00014   0.00006  -0.00008   2.53052
   R17        2.88835   0.00006   0.00001   0.00024   0.00025   2.88860
   R18        2.90436  -0.00023  -0.00007  -0.00015  -0.00022   2.90414
   R19        2.90217   0.00024  -0.00002   0.00041   0.00039   2.90256
   R20        2.81804  -0.00003  -0.00008   0.00016   0.00008   2.81812
   R21        2.12707  -0.00002  -0.00005  -0.00001  -0.00006   2.12701
   R22        2.12116   0.00003   0.00009   0.00005   0.00015   2.12131
   R23        2.86327  -0.00014  -0.00014  -0.00012  -0.00026   2.86302
   R24        2.12364   0.00000   0.00007  -0.00009  -0.00002   2.12362
   R25        2.11986   0.00002   0.00008  -0.00002   0.00006   2.11992
   R26        2.86009   0.00025   0.00015   0.00023   0.00038   2.86047
   R27        2.11943   0.00004   0.00005   0.00001   0.00006   2.11949
   R28        2.12025   0.00005   0.00010   0.00000   0.00010   2.12035
   R29        2.56385   0.00016   0.00009   0.00012   0.00021   2.56406
   R30        2.83172   0.00037   0.00040   0.00030   0.00071   2.83243
   R31        2.77878   0.00018  -0.00014   0.00032   0.00017   2.77895
   R32        2.81563   0.00005   0.00024  -0.00025  -0.00001   2.81562
   R33        2.12126   0.00006   0.00017   0.00003   0.00020   2.12147
   R34        2.12506  -0.00006  -0.00021   0.00004  -0.00017   2.12489
   R35        2.88707  -0.00022  -0.00060  -0.00008  -0.00069   2.88639
   R36        2.83968  -0.00003   0.00016   0.00007   0.00023   2.83991
   R37        2.14357  -0.00002  -0.00011   0.00007  -0.00004   2.14352
   R38        2.84865   0.00003   0.00002   0.00004   0.00006   2.84870
   R39        2.12227   0.00002   0.00000   0.00002   0.00002   2.12229
   R40        2.11955   0.00000  -0.00002   0.00000  -0.00002   2.11954
   R41        2.84818  -0.00003  -0.00011   0.00014   0.00003   2.84822
   R42        2.12076   0.00004   0.00019  -0.00001   0.00018   2.12094
   R43        2.12002   0.00001   0.00002   0.00001   0.00004   2.12006
   R44        2.63923   0.00002  -0.00006   0.00002  -0.00003   2.63920
   R45        2.64445  -0.00002  -0.00006   0.00013   0.00007   2.64452
   R46        2.64253   0.00004   0.00005  -0.00003   0.00003   2.64256
   R47        2.64768  -0.00004   0.00002  -0.00013  -0.00011   2.64758
   R48        2.11066   0.00000  -0.00001   0.00000   0.00000   2.11065
   R49        2.11039   0.00001   0.00000   0.00000   0.00000   2.11039
   R50        2.11069   0.00000  -0.00001   0.00000  -0.00001   2.11068
   R51        2.11061  -0.00001  -0.00005   0.00000  -0.00005   2.11055
   R52        2.11036   0.00001   0.00002   0.00002   0.00004   2.11040
   R53        2.11100  -0.00001  -0.00004   0.00000  -0.00004   2.11097
   R54        2.66183   0.00017   0.00025  -0.00004   0.00022   2.66204
   R55        2.08669   0.00005   0.00009  -0.00002   0.00007   2.08675
   R56        2.63406  -0.00002  -0.00006  -0.00002  -0.00007   2.63398
   R57        2.08096   0.00001  -0.00004   0.00004   0.00000   2.08096
   R58        2.63558   0.00003   0.00012  -0.00005   0.00006   2.63565
   R59        2.08057  -0.00002   0.00002  -0.00006  -0.00004   2.08053
   R60        2.63247   0.00004  -0.00001   0.00003   0.00001   2.63249
   R61        2.07968   0.00000   0.00001   0.00000   0.00001   2.07969
   R62        2.66521  -0.00005  -0.00015   0.00003  -0.00012   2.66509
   R63        2.62975   0.00001   0.00008   0.00004   0.00012   2.62987
   R64        2.08029   0.00001   0.00001   0.00001   0.00002   2.08031
   R65        2.07919   0.00001   0.00002   0.00000   0.00002   2.07921
   R66        2.63417   0.00002   0.00000   0.00001   0.00001   2.63418
   R67        2.08178   0.00000  -0.00012   0.00006  -0.00006   2.08172
   R68        2.63710   0.00002  -0.00001  -0.00001  -0.00002   2.63708
   R69        2.07885   0.00001   0.00004   0.00000   0.00004   2.07889
   R70        2.07823   0.00001   0.00001   0.00000   0.00001   2.07824
   R71        2.65176   0.00003   0.00003  -0.00005  -0.00002   2.65174
   R72        2.64605  -0.00013   0.00012  -0.00021  -0.00009   2.64596
   R73        2.08447   0.00001   0.00003  -0.00004  -0.00001   2.08447
   R74        2.63195  -0.00006  -0.00018  -0.00002  -0.00020   2.63175
   R75        2.08332   0.00007   0.00015   0.00000   0.00015   2.08347
   R76        2.67114  -0.00018   0.00015  -0.00028  -0.00013   2.67101
   R77        2.87691  -0.00017  -0.00004  -0.00017  -0.00021   2.87670
   R78        2.09270  -0.00004  -0.00006  -0.00002  -0.00008   2.09262
    A1        2.02285   0.00001  -0.00001   0.00003   0.00002   2.02287
    A2        1.93134   0.00003  -0.00007   0.00005  -0.00002   1.93132
    A3        1.87942   0.00013  -0.00036   0.00007  -0.00029   1.87912
    A4        1.97488   0.00003   0.00062  -0.00013   0.00049   1.97537
    A5        1.84306  -0.00003   0.00013   0.00008   0.00021   1.84326
    A6        1.79221  -0.00020  -0.00042  -0.00009  -0.00051   1.79170
    A7        2.07671   0.00001  -0.00044   0.00015  -0.00029   2.07642
    A8        1.89710  -0.00004  -0.00013   0.00036   0.00024   1.89734
    A9        2.18952  -0.00023   0.00095  -0.00005   0.00089   2.19041
   A10        2.11276   0.00011  -0.00103   0.00011  -0.00092   2.11185
   A11        1.97356   0.00010  -0.00042   0.00000  -0.00043   1.97313
   A12        2.06439  -0.00008  -0.00014  -0.00004  -0.00018   2.06421
   A13        1.95559   0.00001   0.00013   0.00015   0.00028   1.95587
   A14        1.86111   0.00010   0.00025  -0.00044  -0.00020   1.86091
   A15        1.83377  -0.00001   0.00003   0.00022   0.00024   1.83402
   A16        1.94672  -0.00017  -0.00022  -0.00013  -0.00036   1.94636
   A17        1.92659   0.00014   0.00014   0.00030   0.00044   1.92703
   A18        1.93619  -0.00007  -0.00031  -0.00009  -0.00041   1.93579
   A19        1.97134   0.00000   0.00028   0.00006   0.00034   1.97168
   A20        1.91521   0.00006   0.00019   0.00012   0.00031   1.91552
   A21        1.90026  -0.00002  -0.00025   0.00007  -0.00018   1.90008
   A22        1.87746   0.00000   0.00008  -0.00004   0.00005   1.87750
   A23        1.92368  -0.00002  -0.00022  -0.00006  -0.00028   1.92340
   A24        1.87337  -0.00002  -0.00009  -0.00016  -0.00025   1.87312
   A25        1.99359  -0.00032  -0.00008  -0.00021  -0.00029   1.99330
   A26        1.87951   0.00013  -0.00001  -0.00004  -0.00005   1.87946
   A27        1.89228   0.00003  -0.00017   0.00002  -0.00016   1.89213
   A28        1.90719   0.00008   0.00002   0.00004   0.00006   1.90724
   A29        1.91457   0.00012   0.00021   0.00018   0.00040   1.91497
   A30        1.87273  -0.00004   0.00004   0.00001   0.00005   1.87278
   A31        1.98558   0.00018   0.00015   0.00016   0.00030   1.98589
   A32        1.88289  -0.00005   0.00006   0.00003   0.00010   1.88299
   A33        1.88958  -0.00006  -0.00021   0.00005  -0.00016   1.88942
   A34        1.91584  -0.00004   0.00007  -0.00005   0.00003   1.91587
   A35        1.89927  -0.00004  -0.00005  -0.00006  -0.00012   1.89915
   A36        1.88831   0.00001  -0.00003  -0.00015  -0.00018   1.88813
   A37        2.03613  -0.00009   0.00008  -0.00003   0.00005   2.03617
   A38        2.11198   0.00006  -0.00013   0.00003  -0.00011   2.11188
   A39        2.13165   0.00004   0.00015   0.00000   0.00015   2.13180
   A40        2.20517  -0.00015   0.00000  -0.00001  -0.00001   2.20516
   A41        2.05975  -0.00003   0.00009   0.00003   0.00012   2.05986
   A42        2.01807   0.00019  -0.00009  -0.00001  -0.00011   2.01796
   A43        1.94557   0.00018   0.00005   0.00023   0.00028   1.94585
   A44        1.91801  -0.00003   0.00000  -0.00001  -0.00002   1.91799
   A45        1.91819  -0.00010  -0.00001  -0.00001  -0.00002   1.91816
   A46        1.91887  -0.00010   0.00009  -0.00021  -0.00012   1.91875
   A47        1.89007   0.00003   0.00006  -0.00004   0.00002   1.89009
   A48        1.87147   0.00002  -0.00019   0.00003  -0.00016   1.87131
   A49        1.96493   0.00012   0.00081   0.00016   0.00096   1.96589
   A50        1.93066  -0.00028  -0.00033  -0.00005  -0.00038   1.93028
   A51        1.87426   0.00011  -0.00018   0.00015  -0.00003   1.87423
   A52        1.94334   0.00018  -0.00021  -0.00004  -0.00024   1.94309
   A53        1.86722  -0.00010   0.00003  -0.00019  -0.00016   1.86706
   A54        1.87889  -0.00003  -0.00015  -0.00004  -0.00019   1.87870
   A55        1.93724   0.00002   0.00000   0.00006   0.00006   1.93730
   A56        1.90690   0.00001  -0.00007   0.00004  -0.00003   1.90687
   A57        1.92160   0.00001  -0.00001   0.00006   0.00005   1.92165
   A58        1.91703  -0.00002  -0.00007  -0.00004  -0.00011   1.91693
   A59        1.91093  -0.00002   0.00003  -0.00005  -0.00002   1.91092
   A60        1.86889   0.00001   0.00011  -0.00007   0.00004   1.86894
   A61        1.94613  -0.00012  -0.00035  -0.00003  -0.00038   1.94575
   A62        2.11376  -0.00002  -0.00007   0.00002  -0.00006   2.11371
   A63        2.22238   0.00014   0.00041   0.00002   0.00042   2.22280
   A64        1.95016   0.00001   0.00034   0.00001   0.00036   1.95051
   A65        1.89493  -0.00006  -0.00061  -0.00001  -0.00061   1.89432
   A66        1.91777   0.00006   0.00044   0.00004   0.00048   1.91825
   A67        1.90957   0.00004   0.00006   0.00002   0.00009   1.90966
   A68        1.91576  -0.00005  -0.00035   0.00002  -0.00033   1.91543
   A69        1.87394   0.00000   0.00009  -0.00009   0.00000   1.87394
   A70        2.10347   0.00015   0.00014  -0.00008   0.00006   2.10353
   A71        2.09409  -0.00021  -0.00023   0.00002  -0.00021   2.09388
   A72        2.08560   0.00006   0.00009   0.00006   0.00016   2.08576
   A73        2.10809  -0.00020  -0.00015  -0.00034  -0.00048   2.10760
   A74        2.09442   0.00021   0.00016   0.00034   0.00049   2.09491
   A75        2.08046  -0.00001  -0.00002   0.00000  -0.00002   2.08044
   A76        1.93480  -0.00001  -0.00005   0.00001  -0.00003   1.93477
   A77        1.92220   0.00000  -0.00004   0.00003  -0.00002   1.92219
   A78        1.93216  -0.00001  -0.00010   0.00001  -0.00009   1.93207
   A79        1.89223   0.00001   0.00004  -0.00002   0.00002   1.89225
   A80        1.88997   0.00001   0.00009  -0.00002   0.00007   1.89004
   A81        1.89128   0.00001   0.00007  -0.00001   0.00006   1.89133
   A82        1.93172  -0.00003  -0.00022   0.00004  -0.00018   1.93154
   A83        1.92108  -0.00002  -0.00017   0.00000  -0.00017   1.92091
   A84        1.93490  -0.00001  -0.00001   0.00007   0.00006   1.93496
   A85        1.89449   0.00002   0.00000  -0.00004  -0.00004   1.89445
   A86        1.88752   0.00003   0.00033  -0.00001   0.00032   1.88783
   A87        1.89302   0.00001   0.00008  -0.00006   0.00002   1.89305
   A88        2.10526  -0.00011  -0.00003  -0.00006  -0.00008   2.10517
   A89        2.07746   0.00002  -0.00020   0.00005  -0.00015   2.07731
   A90        2.10004   0.00009   0.00026   0.00000   0.00026   2.10030
   A91        2.09574   0.00002  -0.00012  -0.00002  -0.00013   2.09560
   A92        2.09489  -0.00006  -0.00018  -0.00004  -0.00023   2.09466
   A93        2.09256   0.00004   0.00030   0.00006   0.00036   2.09292
   A94        2.10103   0.00005   0.00003   0.00007   0.00011   2.10114
   A95        2.09307  -0.00003  -0.00003  -0.00010  -0.00013   2.09294
   A96        2.08909  -0.00002  -0.00001   0.00002   0.00002   2.08910
   A97        2.10064  -0.00003  -0.00004  -0.00003  -0.00007   2.10056
   A98        2.08781   0.00002   0.00002   0.00004   0.00006   2.08787
   A99        2.09474   0.00001   0.00002  -0.00001   0.00001   2.09475
   A100       2.09545   0.00010   0.00014   0.00000   0.00013   2.09559
   A101       2.10700  -0.00013  -0.00005  -0.00003  -0.00008   2.10693
   A102       2.08071   0.00003  -0.00010   0.00004  -0.00006   2.08065
   A103       2.10977  -0.00002   0.00010  -0.00005   0.00004   2.10981
   A104       2.08899   0.00003   0.00015   0.00007   0.00022   2.08921
   A105       2.08438  -0.00002  -0.00025  -0.00001  -0.00026   2.08412
   A106       2.08749   0.00002   0.00002   0.00006   0.00007   2.08756
   A107       2.10483   0.00000   0.00012   0.00003   0.00015   2.10498
   A108       2.09086  -0.00002  -0.00014  -0.00008  -0.00022   2.09064
   A109       2.09679  -0.00005  -0.00006  -0.00006  -0.00012   2.09667
   A110       2.09350  -0.00002  -0.00002  -0.00008  -0.00010   2.09340
   A111       2.09289   0.00007   0.00008   0.00014   0.00022   2.09311
   A112       2.09677   0.00004   0.00008   0.00003   0.00012   2.09689
   A113       2.09231  -0.00002  -0.00002  -0.00004  -0.00006   2.09225
   A114       2.09411  -0.00002  -0.00006   0.00000  -0.00006   2.09405
   A115       2.09068   0.00000  -0.00001  -0.00001  -0.00002   2.09066
   A116       2.09596   0.00000   0.00003   0.00000   0.00003   2.09599
   A117       2.09655   0.00000  -0.00002   0.00002  -0.00001   2.09654
   A118       2.04548   0.00003   0.00019  -0.00016   0.00003   2.04552
   A119       2.10029  -0.00009  -0.00026   0.00013  -0.00013   2.10016
   A120       2.13718   0.00005   0.00008   0.00003   0.00011   2.13730
   A121       2.07948   0.00000   0.00004   0.00000   0.00004   2.07952
   A122       2.09765   0.00000   0.00024  -0.00015   0.00009   2.09774
   A123       2.10603  -0.00001  -0.00028   0.00015  -0.00012   2.10590
   A124       2.06658  -0.00009  -0.00014  -0.00005  -0.00019   2.06639
   A125       2.10938   0.00008  -0.00011   0.00034   0.00023   2.10962
   A126       2.10715   0.00001   0.00025  -0.00030  -0.00004   2.10711
   A127       2.07642   0.00008   0.00007   0.00012   0.00019   2.07660
   A128       2.10301   0.00011   0.00141  -0.00040   0.00102   2.10403
   A129       2.10376  -0.00019  -0.00148   0.00027  -0.00121   2.10255
   A130       2.14231   0.00003   0.00010  -0.00007   0.00003   2.14234
   A131       2.03347   0.00001   0.00009   0.00012   0.00021   2.03368
   A132       2.10738  -0.00005  -0.00018  -0.00005  -0.00023   2.10715
   A133       1.82264   0.00006   0.00000   0.00008   0.00009   1.82273
   A134       1.82097   0.00000   0.00003  -0.00006  -0.00003   1.82093
   A135       1.99039   0.00012   0.00043   0.00007   0.00050   1.99089
   A136       1.82256   0.00015   0.00015   0.00024   0.00039   1.82296
   A137       1.99919  -0.00024  -0.00082  -0.00012  -0.00094   1.99825
   A138       1.98808  -0.00005   0.00023  -0.00018   0.00005   1.98813
    D1        2.62427   0.00017  -0.00351  -0.00042  -0.00393   2.62034
    D2       -0.65650   0.00002  -0.00839   0.00019  -0.00820  -0.66470
    D3        0.32069   0.00010  -0.00399  -0.00038  -0.00438   0.31631
    D4       -2.96008  -0.00005  -0.00888   0.00023  -0.00865  -2.96873
    D5       -1.65731   0.00023  -0.00417  -0.00037  -0.00454  -1.66185
    D6        1.34511   0.00008  -0.00905   0.00024  -0.00881   1.33630
    D7        1.14426   0.00002   0.00132   0.00060   0.00193   1.14619
    D8       -1.97492  -0.00007   0.00096   0.00019   0.00115  -1.97377
    D9       -2.96767   0.00009   0.00119   0.00072   0.00191  -2.96576
   D10        0.19633   0.00000   0.00082   0.00031   0.00114   0.19747
   D11       -0.89476   0.00002   0.00175   0.00056   0.00231  -0.89245
   D12        2.26924  -0.00007   0.00138   0.00015   0.00154   2.27078
   D13       -0.71442   0.00005  -0.00164   0.00049  -0.00115  -0.71557
   D14        1.42015  -0.00009  -0.00167   0.00012  -0.00155   1.41860
   D15       -2.80676  -0.00013  -0.00190  -0.00009  -0.00199  -2.80874
   D16       -2.89032  -0.00002   0.00288   0.00015   0.00303  -2.88729
   D17        0.29398  -0.00009   0.00331   0.00009   0.00340   0.29738
   D18       -0.74585   0.00004   0.00729  -0.00074   0.00656  -0.73929
   D19        2.48278   0.00002   0.00603  -0.00067   0.00536   2.48814
   D20       -0.91016   0.00003   0.00712   0.00095   0.00807  -0.90209
   D21        2.23743  -0.00006   0.00805   0.00093   0.00898   2.24641
   D22        2.36098   0.00016   0.01172   0.00037   0.01209   2.37307
   D23       -0.77461   0.00008   0.01265   0.00036   0.01300  -0.76161
   D24       -3.11430  -0.00012  -0.00107  -0.00029  -0.00136  -3.11566
   D25        0.00437  -0.00002  -0.00070   0.00013  -0.00057   0.00380
   D26       -0.00506  -0.00001   0.00003   0.00009   0.00012  -0.00494
   D27       -3.14018   0.00000  -0.00047  -0.00037  -0.00085  -3.14102
   D28        0.73205   0.00001  -0.00134  -0.00040  -0.00174   0.73031
   D29       -1.36254  -0.00003  -0.00176  -0.00047  -0.00223  -1.36477
   D30        2.87498  -0.00003  -0.00161  -0.00039  -0.00200   2.87298
   D31       -1.35297   0.00000  -0.00159   0.00016  -0.00143  -1.35441
   D32        2.83562  -0.00005  -0.00201   0.00009  -0.00193   2.83369
   D33        0.78996  -0.00004  -0.00186   0.00017  -0.00170   0.78826
   D34        2.76927   0.00010  -0.00113   0.00016  -0.00098   2.76830
   D35        0.67468   0.00006  -0.00155   0.00008  -0.00147   0.67321
   D36       -1.37098   0.00006  -0.00140   0.00017  -0.00124  -1.37222
   D37        2.88175   0.00002  -0.00095  -0.00091  -0.00186   2.87988
   D38        0.76012   0.00003  -0.00091  -0.00080  -0.00171   0.75841
   D39       -1.26093  -0.00001  -0.00086  -0.00080  -0.00166  -1.26259
   D40       -1.26129   0.00000  -0.00076  -0.00110  -0.00186  -1.26315
   D41        2.90027   0.00000  -0.00072  -0.00099  -0.00171   2.89856
   D42        0.87922  -0.00003  -0.00067  -0.00099  -0.00166   0.87756
   D43        0.89421   0.00001  -0.00096  -0.00088  -0.00184   0.89237
   D44       -1.22742   0.00002  -0.00092  -0.00077  -0.00169  -1.22911
   D45        3.03472  -0.00002  -0.00088  -0.00077  -0.00164   3.03308
   D46        0.80911   0.00000  -0.00116   0.00037  -0.00079   0.80831
   D47        2.93898   0.00003  -0.00092   0.00044  -0.00049   2.93849
   D48       -1.30447  -0.00002  -0.00104   0.00031  -0.00073  -1.30520
   D49       -1.30240  -0.00009  -0.00141  -0.00010  -0.00151  -1.30392
   D50        0.82747  -0.00006  -0.00118  -0.00003  -0.00121   0.82627
   D51        2.86721  -0.00011  -0.00129  -0.00016  -0.00145   2.86576
   D52        2.81378   0.00008  -0.00101  -0.00008  -0.00108   2.81269
   D53       -1.33953   0.00011  -0.00077  -0.00001  -0.00077  -1.34031
   D54        0.70020   0.00006  -0.00088  -0.00013  -0.00102   0.69918
   D55        2.85914  -0.00007   0.00172  -0.00024   0.00147   2.86061
   D56       -0.37055  -0.00005   0.00298  -0.00031   0.00267  -0.36788
   D57       -1.30793   0.00001   0.00218  -0.00008   0.00210  -1.30583
   D58        1.74556   0.00003   0.00345  -0.00015   0.00330   1.74886
   D59        0.72931  -0.00002   0.00201  -0.00033   0.00167   0.73098
   D60       -2.50038  -0.00001   0.00327  -0.00040   0.00287  -2.49751
   D61       -3.03283  -0.00010   0.00172   0.00013   0.00185  -3.03098
   D62        1.11843  -0.00007   0.00158   0.00025   0.00183   1.12026
   D63       -0.93712  -0.00001   0.00182   0.00022   0.00204  -0.93508
   D64       -0.92652  -0.00008   0.00166  -0.00003   0.00163  -0.92489
   D65       -3.05845  -0.00005   0.00152   0.00009   0.00161  -3.05683
   D66        1.16919   0.00000   0.00176   0.00006   0.00183   1.17102
   D67        1.12203  -0.00001   0.00185   0.00011   0.00196   1.12399
   D68       -1.00990   0.00002   0.00170   0.00023   0.00194  -1.00796
   D69       -3.06545   0.00008   0.00194   0.00021   0.00215  -3.06329
   D70       -3.12792   0.00000  -0.00090  -0.00106  -0.00196  -3.12988
   D71       -1.01131  -0.00001  -0.00103  -0.00105  -0.00208  -1.01339
   D72        1.03650   0.00001  -0.00094  -0.00107  -0.00201   1.03448
   D73        1.04372  -0.00003  -0.00114  -0.00118  -0.00232   1.04140
   D74       -3.12286  -0.00004  -0.00127  -0.00117  -0.00243  -3.12529
   D75       -1.07505  -0.00002  -0.00118  -0.00119  -0.00237  -1.07742
   D76       -1.01977   0.00001  -0.00111  -0.00094  -0.00205  -1.02182
   D77        1.09684   0.00000  -0.00124  -0.00093  -0.00217   1.09468
   D78       -3.13853   0.00002  -0.00115  -0.00095  -0.00210  -3.14063
   D79       -0.12721  -0.00002   0.00002   0.00055   0.00057  -0.12665
   D80        2.99161   0.00003  -0.00017   0.00086   0.00069   2.99230
   D81        3.10625  -0.00003  -0.00131   0.00062  -0.00069   3.10556
   D82       -0.05812   0.00002  -0.00150   0.00093  -0.00057  -0.05868
   D83        0.99524  -0.00005  -0.00119  -0.00128  -0.00247   0.99277
   D84       -1.19142  -0.00016  -0.00127  -0.00131  -0.00258  -1.19400
   D85        3.04598  -0.00004  -0.00081  -0.00132  -0.00213   3.04385
   D86       -2.12406  -0.00010  -0.00101  -0.00158  -0.00259  -2.12665
   D87        1.97247  -0.00021  -0.00109  -0.00161  -0.00270   1.96976
   D88       -0.07331  -0.00009  -0.00063  -0.00162  -0.00225  -0.07556
   D89        0.12081   0.00004  -0.00179  -0.00081  -0.00261   0.11820
   D90       -2.97081  -0.00003  -0.00127  -0.00088  -0.00214  -2.97295
   D91       -3.04113   0.00008  -0.00196  -0.00054  -0.00249  -3.04362
   D92        0.15044   0.00001  -0.00143  -0.00060  -0.00203   0.14841
   D93       -1.96041  -0.00004  -0.00339  -0.00260  -0.00599  -1.96640
   D94        1.20390  -0.00002  -0.00295  -0.00257  -0.00553   1.19838
   D95        0.17101  -0.00003  -0.00329  -0.00261  -0.00590   0.16511
   D96       -2.94786  -0.00001  -0.00286  -0.00258  -0.00544  -2.95330
   D97        2.21056  -0.00004  -0.00344  -0.00271  -0.00615   2.20442
   D98       -0.90831  -0.00002  -0.00301  -0.00268  -0.00569  -0.91399
   D99        1.31106   0.00008  -0.00278   0.00039  -0.00239   1.30866
   D100      -2.86455   0.00010  -0.00289   0.00042  -0.00247  -2.86702
   D101      -0.81984   0.00010  -0.00288   0.00033  -0.00255  -0.82240
   D102      -2.79239  -0.00005  -0.00276   0.00042  -0.00235  -2.79473
   D103      -0.68481  -0.00004  -0.00287   0.00045  -0.00242  -0.68723
   D104       1.35990  -0.00004  -0.00286   0.00035  -0.00251   1.35739
   D105      -0.74385  -0.00006  -0.00304   0.00023  -0.00280  -0.74665
   D106       1.36373  -0.00005  -0.00315   0.00027  -0.00288   1.36085
   D107      -2.87475  -0.00004  -0.00314   0.00017  -0.00297  -2.87771
   D108       1.34471  -0.00011  -0.00383   0.00000  -0.00384   1.34088
   D109      -1.79017  -0.00005  -0.00469   0.00040  -0.00429  -1.79446
   D110      -0.85410  -0.00019  -0.00448  -0.00014  -0.00463  -0.85872
   D111       2.29421  -0.00013  -0.00534   0.00026  -0.00508   2.28913
   D112      -2.89555  -0.00014  -0.00431   0.00013  -0.00419  -2.89974
   D113       0.25276  -0.00008  -0.00517   0.00053  -0.00464   0.24812
   D114      -1.04407   0.00000   0.00093  -0.00029   0.00064  -1.04343
   D115      -3.13818   0.00000   0.00093  -0.00029   0.00064  -3.13755
   D116       1.05376   0.00000   0.00093  -0.00030   0.00064   1.05440
   D117       3.12847  -0.00001   0.00106  -0.00035   0.00071   3.12918
   D118       1.03435  -0.00001   0.00106  -0.00035   0.00071   1.03507
   D119      -1.05689  -0.00001   0.00107  -0.00036   0.00071  -1.05618
   D120       1.08094   0.00001   0.00094  -0.00021   0.00073   1.08167
   D121      -1.01317   0.00001   0.00094  -0.00021   0.00073  -1.01244
   D122      -3.10441   0.00001   0.00095  -0.00022   0.00073  -3.10368
   D123      -0.99625  -0.00005  -0.00520  -0.00139  -0.00659  -1.00284
   D124      -3.09047  -0.00004  -0.00496  -0.00136  -0.00632  -3.09679
   D125       1.09827  -0.00004  -0.00494  -0.00133  -0.00627   1.09200
   D126      -3.09527   0.00000  -0.00471  -0.00140  -0.00611  -3.10138
   D127       1.09368   0.00001  -0.00446  -0.00137  -0.00583   1.08785
   D128      -1.00076   0.00001  -0.00445  -0.00134  -0.00579  -1.00655
   D129       1.13581   0.00000  -0.00465  -0.00131  -0.00597   1.12984
   D130      -0.95842   0.00001  -0.00441  -0.00128  -0.00569  -0.96411
   D131      -3.05287   0.00001  -0.00439  -0.00126  -0.00565  -3.05851
   D132      -3.07856   0.00012  -0.00009  -0.00001  -0.00010  -3.07867
   D133       0.03166   0.00003   0.00130  -0.00035   0.00095   0.03261
   D134       0.05634   0.00006   0.00076  -0.00041   0.00035   0.05670
   D135      -3.11661  -0.00004   0.00215  -0.00075   0.00140  -3.11521
   D136       3.12328  -0.00007   0.00034  -0.00033   0.00001   3.12329
   D137      -0.01633  -0.00007   0.00039  -0.00039   0.00001  -0.01632
   D138      -0.01166   0.00000  -0.00051   0.00007  -0.00044  -0.01210
   D139       3.13191   0.00000  -0.00046   0.00001  -0.00044   3.13147
   D140      -3.11539   0.00002   0.00025   0.00010   0.00035  -3.11504
   D141       0.02839   0.00001  -0.00022   0.00062   0.00040   0.02879
   D142       0.00366   0.00001  -0.00018   0.00008  -0.00010   0.00356
   D143      -3.13574  -0.00001  -0.00065   0.00059  -0.00005  -3.13579
   D144       3.11926  -0.00002  -0.00019  -0.00018  -0.00037   3.11889
   D145      -0.02232  -0.00002  -0.00003  -0.00026  -0.00029  -0.02262
   D146       0.00003   0.00000   0.00023  -0.00015   0.00009   0.00012
   D147      -3.14155   0.00000   0.00039  -0.00023   0.00017  -3.14139
   D148       3.08270  -0.00016   0.00026   0.00054   0.00080   3.08350
   D149      -0.06480  -0.00008  -0.00065   0.00055  -0.00010  -0.06490
   D150      -0.02712  -0.00006  -0.00113   0.00088  -0.00025  -0.02737
   D151       3.10856   0.00002  -0.00204   0.00089  -0.00115   3.10741
   D152      -0.02430  -0.00004   0.00015   0.00013   0.00028  -0.02402
   D153       3.12744   0.00000  -0.00010   0.00022   0.00012   3.12756
   D154       3.11531  -0.00004   0.00010   0.00018   0.00028   3.11559
   D155      -0.01613   0.00000  -0.00015   0.00027   0.00012  -0.01601
   D156      -0.00426  -0.00001   0.00003   0.00003   0.00006  -0.00419
   D157       3.13607  -0.00002  -0.00011   0.00030   0.00019   3.13626
   D158       3.13514   0.00001   0.00050  -0.00048   0.00002   3.13516
   D159      -0.00772   0.00000   0.00036  -0.00021   0.00014  -0.00757
   D160      -0.00313  -0.00001  -0.00014   0.00010  -0.00004  -0.00317
   D161       3.13976   0.00000   0.00007  -0.00019  -0.00012   3.13964
   D162       3.13845  -0.00001  -0.00030   0.00018  -0.00012   3.13833
   D163      -0.00184   0.00000  -0.00009  -0.00011  -0.00020  -0.00204
   D164      -3.11891   0.00013  -0.00063  -0.00034  -0.00097  -3.11988
   D165       0.02637   0.00008  -0.00084  -0.00031  -0.00115   0.02522
   D166       0.02863   0.00004   0.00029  -0.00035  -0.00006   0.02857
   D167      -3.10927  -0.00001   0.00008  -0.00033  -0.00024  -3.10951
   D168       0.01550   0.00002  -0.00005   0.00002  -0.00003   0.01547
   D169      -3.12976   0.00007   0.00016  -0.00001   0.00015  -3.12960
   D170      -3.13622  -0.00002   0.00020  -0.00007   0.00013  -3.13608
   D171       0.00171   0.00003   0.00041  -0.00010   0.00032   0.00203
   D172       0.00114   0.00000   0.00007  -0.00008  -0.00002   0.00112
   D173      -3.14089   0.00000  -0.00010   0.00007  -0.00003  -3.14092
   D174      -3.13919   0.00001   0.00021  -0.00035  -0.00014  -3.13933
   D175       0.00197   0.00000   0.00004  -0.00020  -0.00016   0.00181
   D176       0.00254   0.00000  -0.00001   0.00002   0.00000   0.00255
   D177      -3.13862   0.00001   0.00016  -0.00014   0.00002  -3.13860
   D178      -3.14035   0.00000  -0.00022   0.00030   0.00009  -3.14026
   D179       0.00167   0.00000  -0.00005   0.00015   0.00010   0.00178
   D180       3.11669   0.00012   0.00093   0.00027   0.00120   3.11789
   D181      -0.03264   0.00010   0.00144   0.00048   0.00192  -0.03072
   D182      -0.00128   0.00003   0.00054  -0.00016   0.00039  -0.00090
   D183       3.13257   0.00000   0.00105   0.00005   0.00111   3.13368
   D184      -0.00120   0.00000   0.00029  -0.00002   0.00026  -0.00094
   D185       3.12759  -0.00004   0.00074  -0.00069   0.00004   3.12763
   D186      -3.13502   0.00002  -0.00023  -0.00024  -0.00046  -3.13548
   D187      -0.00623  -0.00002   0.00022  -0.00090  -0.00068  -0.00691
   D188       0.00058  -0.00003  -0.00091   0.00022  -0.00069  -0.00011
   D189      -3.14067  -0.00005  -0.00220   0.00029  -0.00191   3.14060
   D190      -3.12823   0.00001  -0.00136   0.00088  -0.00047  -3.12870
   D191       0.01371  -0.00001  -0.00264   0.00095  -0.00169   0.01201
   D192       0.00264   0.00003   0.00079  -0.00027   0.00052   0.00317
   D193       3.13750   0.00003   0.00131   0.00021   0.00152   3.13902
   D194      -3.13929   0.00006   0.00209  -0.00034   0.00174  -3.13755
   D195      -0.00444   0.00005   0.00261   0.00014   0.00274  -0.00170
   D196       1.44067   0.00003  -0.00707   0.00249  -0.00458   1.43609
   D197      -2.74386   0.00001  -0.00737   0.00257  -0.00480  -2.74867
   D198      -0.64714  -0.00002  -0.00762   0.00266  -0.00496  -0.65210
   D199      -1.70057   0.00001  -0.00839   0.00256  -0.00582  -1.70639
   D200       0.39808  -0.00001  -0.00868   0.00264  -0.00604   0.39204
   D201       2.49481  -0.00004  -0.00894   0.00273  -0.00620   2.48860
         Item               Value     Threshold  Converged?
 Maximum Force            0.000373     0.000450     YES
 RMS     Force            0.000078     0.000300     YES
 Maximum Displacement     0.028102     0.001800     NO 
 RMS     Displacement     0.006702     0.001200     NO 
 Predicted change in Energy=-3.068405D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.629903   -2.733351   -1.380860
      2          9           0       -7.044650    1.194057   -1.107389
      3          9           0       -6.973412    0.507094    0.950002
      4          9           0       -5.816700    2.241572    0.343102
      5          8           0        4.284130    1.354549    0.488042
      6          8           0        2.314793   -1.654328   -1.661271
      7          8           0        4.902880   -0.045064    2.011960
      8          8           0       -2.120314   -3.634903   -2.332207
      9          8           0       -0.543210   -1.929984   -1.794258
     10          7           0       -1.371811   -3.472959    0.019708
     11          7           0       -4.012499   -2.123620   -0.368797
     12          6           0        3.313622    1.771062   -0.492924
     13          6           0        3.022299    0.672325   -1.514916
     14          6           0        2.048033    2.169644    0.282437
     15          6           0        3.941121    2.991550   -1.182749
     16          6           0        2.901077   -0.679628   -0.897295
     17          6           0        3.432956   -0.968883    0.316977
     18          6           0        1.046946    2.965795   -0.529553
     19          6           0        3.331044   -2.276317    1.042785
     20          6           0        5.389351    2.793024   -1.575801
     21          6           0        4.212407    0.076634    0.996602
     22          6           0        3.870679   -3.447102    0.223615
     23          6           0        1.917183   -2.525606    1.486971
     24          6           0       -0.080712    3.448903    0.316015
     25          6           0        5.945884    4.031321   -2.231052
     26          6           0        5.377262   -3.451241    0.180336
     27          6           0        0.950706   -2.949829    0.572388
     28          6           0        1.559158   -2.325439    2.824925
     29          6           0       -1.375310    2.952919    0.133013
     30          6           0        0.143672    4.431164    1.289524
     31          6           0       -0.391096   -3.111437    0.969703
     32          6           0        0.243484   -2.534979    3.234675
     33          6           0       -0.736488   -2.916210    2.323052
     34          6           0       -2.430977    3.433559    0.907487
     35          6           0       -0.910860    4.907197    2.065376
     36          6           0       -2.200937    4.410410    1.874923
     37          6           0       -2.920563   -1.616400   -0.992638
     38          6           0       -2.816671   -0.262638   -1.347062
     39          6           0       -3.876075    0.603344   -1.049998
     40          6           0       -4.998444    0.081999   -0.411256
     41          6           0       -5.025632   -1.293924   -0.088918
     42          6           0       -6.177934    0.979555   -0.064065
     43          1           0        3.854010    0.626769   -2.271933
     44          1           0        2.080609    0.931629   -2.068179
     45          1           0        2.369623    2.775731    1.172439
     46          1           0        1.562611    1.236374    0.672105
     47          1           0        3.329403    3.224879   -2.093419
     48          1           0        3.872884    3.865113   -0.481886
     49          1           0        0.651965    2.337191   -1.371663
     50          1           0        1.551308    3.859389   -0.989425
     51          1           0        3.975047   -2.198504    1.973296
     52          1           0        5.990576    2.543208   -0.660701
     53          1           0        5.482398    1.923836   -2.278556
     54          1           0        3.508096   -4.403303    0.686099
     55          1           0        3.461623   -3.403720   -0.820138
     56          1           0        5.367664    4.288185   -3.151469
     57          1           0        7.012523    3.867721   -2.518620
     58          1           0        5.899126    4.902194   -1.533259
     59          1           0        1.539718   -1.273550   -2.112935
     60          1           0        5.762247   -2.490193   -0.238638
     61          1           0        5.739710   -4.289432   -0.462512
     62          1           0        5.804360   -3.580597    1.204402
     63          1           0        1.247504   -3.129539   -0.475948
     64          1           0        2.316589   -2.000245    3.555114
     65          1           0       -1.564010    2.176957   -0.624887
     66          1           0        1.159724    4.826576    1.439317
     67          1           0       -0.028657   -2.388566    4.291262
     68          1           0       -1.771804   -3.065739    2.664164
     69          1           0       -3.448824    3.041304    0.753729
     70          1           0       -0.725468    5.677251    2.828833
     71          1           0       -3.033706    4.788484    2.485678
     72          1           0       -1.993729   -4.179033    0.349904
     73          1           0       -1.907515    0.111659   -1.847124
     74          1           0       -3.819180    1.674741   -1.303841
     75          1           0       -5.902294   -1.738408    0.421136
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979334      0.0539055      0.0413079
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.9179171271 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440982494379     A.U. after   11 cycles
             Convg  =    0.9087D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000028145    0.000011580    0.000024704
      2        9          -0.000003499   -0.000010445    0.000008381
      3        9           0.000000173   -0.000011696   -0.000006737
      4        9          -0.000010714   -0.000004368   -0.000018143
      5        8          -0.000050648    0.000087859    0.000036938
      6        8          -0.000019258   -0.000030204   -0.000022800
      7        8          -0.000000022   -0.000014351   -0.000023211
      8        8           0.000011982   -0.000016023    0.000018104
      9        8          -0.000049255    0.000000039   -0.000011958
     10        7           0.000032175    0.000063978   -0.000057859
     11        7          -0.000023709    0.000019340    0.000006874
     12        6           0.000056855   -0.000009445   -0.000033874
     13        6          -0.000018464   -0.000010368    0.000023574
     14        6           0.000013443   -0.000035408   -0.000064415
     15        6           0.000027102   -0.000004494   -0.000006967
     16        6          -0.000003352    0.000015633   -0.000005055
     17        6           0.000010145   -0.000042634   -0.000028857
     18        6          -0.000027741    0.000045098   -0.000005770
     19        6           0.000005073    0.000104098    0.000001021
     20        6          -0.000015951    0.000008077   -0.000021004
     21        6           0.000032894   -0.000012204    0.000042575
     22        6          -0.000031344   -0.000042705    0.000039675
     23        6           0.000000645   -0.000033292    0.000008599
     24        6          -0.000042286   -0.000020345    0.000043704
     25        6           0.000001554    0.000000101   -0.000003542
     26        6          -0.000001635   -0.000012918    0.000006919
     27        6          -0.000055757    0.000011283   -0.000010288
     28        6           0.000000932    0.000002792   -0.000010036
     29        6           0.000026289   -0.000011647   -0.000017332
     30        6           0.000009598    0.000010491    0.000007416
     31        6           0.000023198   -0.000050154    0.000061702
     32        6          -0.000012685    0.000008419    0.000000139
     33        6           0.000010172    0.000020029   -0.000001889
     34        6           0.000014019   -0.000003204    0.000006110
     35        6           0.000020313   -0.000007499    0.000006032
     36        6          -0.000020064    0.000002751    0.000008260
     37        6           0.000043942    0.000000838   -0.000006693
     38        6          -0.000010384   -0.000051145   -0.000001048
     39        6          -0.000059827    0.000005211   -0.000069232
     40        6           0.000058740    0.000045234    0.000083810
     41        6          -0.000017554   -0.000015931   -0.000041621
     42        6           0.000025365   -0.000003052    0.000003979
     43        1           0.000001237   -0.000013457    0.000001736
     44        1          -0.000000165   -0.000004899    0.000004343
     45        1          -0.000010924   -0.000004406    0.000012309
     46        1           0.000003561    0.000010778   -0.000005838
     47        1          -0.000000665   -0.000004558   -0.000000757
     48        1          -0.000000383   -0.000005318    0.000010916
     49        1           0.000007594    0.000022267   -0.000003420
     50        1           0.000011120    0.000005724   -0.000013269
     51        1           0.000002136   -0.000000161   -0.000002636
     52        1          -0.000008698   -0.000003342    0.000003787
     53        1           0.000006855    0.000001286    0.000006002
     54        1           0.000012665    0.000002656    0.000001218
     55        1          -0.000004786    0.000018417   -0.000006913
     56        1           0.000001920    0.000001695   -0.000001321
     57        1          -0.000000460    0.000002146    0.000000754
     58        1           0.000001785   -0.000000867    0.000002157
     59        1          -0.000024873   -0.000011291    0.000021927
     60        1           0.000012409    0.000002760   -0.000012499
     61        1           0.000007433    0.000005464    0.000005064
     62        1           0.000001478   -0.000006477   -0.000000005
     63        1          -0.000007748    0.000002967   -0.000004706
     64        1          -0.000006595    0.000013264   -0.000004824
     65        1          -0.000003230    0.000005290    0.000005504
     66        1          -0.000002787   -0.000007604    0.000004123
     67        1           0.000002517   -0.000007362   -0.000000533
     68        1           0.000002058   -0.000009708    0.000003020
     69        1           0.000007798    0.000005191   -0.000028076
     70        1          -0.000002879   -0.000001439    0.000000093
     71        1          -0.000000347   -0.000004819   -0.000004497
     72        1           0.000007973   -0.000013404    0.000004957
     73        1          -0.000000368    0.000004892   -0.000012216
     74        1           0.000003648   -0.000025094    0.000038929
     75        1           0.000002117    0.000010091    0.000004483
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000104098 RMS     0.000023327

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000116280 RMS     0.000026902
 Search for a local minimum.
 Step number  60 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   47   48   52   53   54
                                                     55   56   57   58   59
                                                     60
 DE= -5.30D-06 DEPred=-3.07D-06 R= 1.73D+00
 SS=  1.41D+00  RLast= 4.51D-02 DXNew= 5.0739D-01 1.3518D-01
 Trust test= 1.73D+00 RLast= 4.51D-02 DXMaxT set to 3.02D-01
     Eigenvalues ---    0.00032   0.00118   0.00211   0.00236   0.00252
     Eigenvalues ---    0.00357   0.00389   0.00473   0.00475   0.00518
     Eigenvalues ---    0.00573   0.00667   0.00888   0.00995   0.01158
     Eigenvalues ---    0.01329   0.01454   0.01550   0.01584   0.01632
     Eigenvalues ---    0.01739   0.01822   0.01874   0.01952   0.02020
     Eigenvalues ---    0.02100   0.02133   0.02154   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02159   0.02166   0.02173
     Eigenvalues ---    0.02178   0.02200   0.02217   0.02259   0.02272
     Eigenvalues ---    0.02289   0.02390   0.02407   0.02874   0.03138
     Eigenvalues ---    0.03677   0.03711   0.03791   0.03825   0.04031
     Eigenvalues ---    0.04376   0.04663   0.04852   0.04898   0.04965
     Eigenvalues ---    0.05025   0.05210   0.05323   0.05541   0.05620
     Eigenvalues ---    0.05654   0.05675   0.05691   0.05725   0.05761
     Eigenvalues ---    0.06411   0.07130   0.07491   0.08196   0.08228
     Eigenvalues ---    0.08411   0.08523   0.08615   0.09333   0.09549
     Eigenvalues ---    0.09860   0.10184   0.10658   0.10855   0.11112
     Eigenvalues ---    0.12084   0.12135   0.12281   0.12361   0.12549
     Eigenvalues ---    0.12985   0.13810   0.15421   0.15738   0.15900
     Eigenvalues ---    0.15953   0.15990   0.15992   0.15996   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16005
     Eigenvalues ---    0.16007   0.16037   0.16048   0.16076   0.16138
     Eigenvalues ---    0.16424   0.16661   0.17886   0.18371   0.19048
     Eigenvalues ---    0.20132   0.20983   0.21442   0.21900   0.21986
     Eigenvalues ---    0.22024   0.22107   0.22267   0.22450   0.22547
     Eigenvalues ---    0.22835   0.23140   0.23420   0.23526   0.23582
     Eigenvalues ---    0.23812   0.24052   0.24595   0.24746   0.24903
     Eigenvalues ---    0.25186   0.25313   0.25505   0.26218   0.26462
     Eigenvalues ---    0.26627   0.27947   0.28300   0.29352   0.29602
     Eigenvalues ---    0.29823   0.29892   0.30158   0.30391   0.30553
     Eigenvalues ---    0.31974   0.32340   0.33074   0.33168   0.33764
     Eigenvalues ---    0.33848   0.33911   0.33975   0.34037   0.34105
     Eigenvalues ---    0.34129   0.34181   0.34204   0.34249   0.34256
     Eigenvalues ---    0.34267   0.34273   0.34285   0.34295   0.34347
     Eigenvalues ---    0.34481   0.34537   0.34746   0.35127   0.35183
     Eigenvalues ---    0.35189   0.35218   0.35265   0.35274   0.35275
     Eigenvalues ---    0.35297   0.35335   0.35569   0.35614   0.36089
     Eigenvalues ---    0.36425   0.36680   0.38006   0.39461   0.40629
     Eigenvalues ---    0.41437   0.42313   0.42755   0.42916   0.43396
     Eigenvalues ---    0.44924   0.45218   0.45739   0.45874   0.46096
     Eigenvalues ---    0.46396   0.46493   0.46546   0.46661   0.47513
     Eigenvalues ---    0.47976   0.48463   0.49925   0.51201   0.51661
     Eigenvalues ---    0.52390   0.52661   0.53325   0.53967   0.54630
     Eigenvalues ---    0.57242   0.63066   0.67153   0.71079   0.80426
     Eigenvalues ---    0.88985   0.95067   0.98776   1.513841000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    60   59   58   57   56
 RFO step:  Lambda=-5.56629852D-07.
 DIIS coeffs:      0.74696      0.58141     -0.22972     -0.88277      0.78412
 Iteration  1 RMS(Cart)=  0.00527416 RMS(Int)=  0.00002400
 Iteration  2 RMS(Cart)=  0.00002713 RMS(Int)=  0.00000053
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000053
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64451  -0.00001  -0.00014   0.00003  -0.00010   2.64440
    R2        2.67060   0.00005  -0.00018   0.00011  -0.00007   2.67053
    R3        3.03254   0.00000   0.00017  -0.00004   0.00014   3.03267
    R4        3.30788   0.00003   0.00006   0.00005   0.00011   3.30800
    R5        2.59501   0.00000   0.00001  -0.00001   0.00000   2.59501
    R6        2.59405   0.00000   0.00008  -0.00005   0.00004   2.59408
    R7        2.59723   0.00001  -0.00005   0.00003  -0.00002   2.59721
    R8        2.72387   0.00009  -0.00006   0.00008   0.00002   2.72389
    R9        2.60264   0.00000   0.00001  -0.00001   0.00000   2.60265
   R10        2.58929  -0.00005  -0.00012   0.00004  -0.00008   2.58920
   R11        1.84162  -0.00002   0.00000   0.00000   0.00000   1.84162
   R12        2.33174  -0.00002  -0.00001  -0.00001  -0.00002   2.33172
   R13        2.66913   0.00005  -0.00006   0.00010   0.00004   2.66917
   R14        1.88438   0.00001   0.00005  -0.00002   0.00003   1.88441
   R15        2.56250  -0.00002   0.00006  -0.00007  -0.00001   2.56249
   R16        2.53052  -0.00001  -0.00009   0.00005  -0.00004   2.53048
   R17        2.88860  -0.00009  -0.00003  -0.00011  -0.00014   2.88846
   R18        2.90414  -0.00003   0.00005   0.00001   0.00006   2.90419
   R19        2.90256   0.00000  -0.00022   0.00017  -0.00005   2.90251
   R20        2.81812  -0.00003  -0.00006   0.00001  -0.00005   2.81807
   R21        2.12701  -0.00001  -0.00001  -0.00001  -0.00002   2.12699
   R22        2.12131   0.00000   0.00000   0.00005   0.00004   2.12135
   R23        2.86302  -0.00004   0.00003  -0.00010  -0.00007   2.86295
   R24        2.12362   0.00002   0.00002   0.00000   0.00002   2.12364
   R25        2.11992   0.00001   0.00000   0.00002   0.00002   2.11994
   R26        2.86047   0.00002  -0.00009   0.00010   0.00001   2.86048
   R27        2.11949   0.00000  -0.00001   0.00001   0.00000   2.11950
   R28        2.12035   0.00001   0.00002   0.00003   0.00005   2.12040
   R29        2.56406   0.00001  -0.00002   0.00002   0.00000   2.56406
   R30        2.83243   0.00005  -0.00001   0.00012   0.00011   2.83254
   R31        2.77895   0.00000  -0.00012   0.00002  -0.00010   2.77885
   R32        2.81562   0.00004   0.00007   0.00003   0.00010   2.81572
   R33        2.12147   0.00001  -0.00001   0.00009   0.00007   2.12154
   R34        2.12489   0.00000  -0.00005   0.00001  -0.00004   2.12486
   R35        2.88639  -0.00004  -0.00004  -0.00017  -0.00021   2.88618
   R36        2.83991   0.00001   0.00005   0.00001   0.00005   2.83996
   R37        2.14352   0.00000  -0.00005   0.00003  -0.00001   2.14351
   R38        2.84870   0.00000  -0.00001   0.00001   0.00000   2.84871
   R39        2.12229   0.00001  -0.00001   0.00001   0.00000   2.12230
   R40        2.11954   0.00000  -0.00001   0.00000  -0.00001   2.11953
   R41        2.84822  -0.00002  -0.00007   0.00004  -0.00002   2.84819
   R42        2.12094   0.00001   0.00002   0.00005   0.00007   2.12101
   R43        2.12006   0.00000  -0.00002   0.00004   0.00002   2.12008
   R44        2.63920   0.00001   0.00000  -0.00003  -0.00003   2.63917
   R45        2.64452  -0.00002  -0.00002   0.00001  -0.00001   2.64451
   R46        2.64256   0.00003  -0.00003   0.00009   0.00007   2.64263
   R47        2.64758   0.00000   0.00004  -0.00005  -0.00001   2.64757
   R48        2.11065   0.00000   0.00000   0.00000   0.00000   2.11065
   R49        2.11039   0.00000  -0.00001   0.00001   0.00000   2.11039
   R50        2.11068   0.00000   0.00000   0.00000   0.00000   2.11068
   R51        2.11055   0.00000  -0.00001  -0.00001  -0.00002   2.11053
   R52        2.11040   0.00000  -0.00001   0.00002   0.00001   2.11041
   R53        2.11097   0.00000  -0.00001  -0.00001  -0.00001   2.11095
   R54        2.66204   0.00009   0.00002   0.00009   0.00011   2.66215
   R55        2.08675   0.00001   0.00002  -0.00001   0.00001   2.08676
   R56        2.63398  -0.00001   0.00000  -0.00002  -0.00002   2.63396
   R57        2.08096   0.00000  -0.00002   0.00002   0.00000   2.08095
   R58        2.63565  -0.00001   0.00002   0.00000   0.00002   2.63567
   R59        2.08053   0.00000   0.00000  -0.00004  -0.00003   2.08050
   R60        2.63249   0.00002  -0.00002   0.00004   0.00003   2.63251
   R61        2.07969   0.00000   0.00000   0.00000   0.00001   2.07969
   R62        2.66509   0.00000  -0.00003  -0.00001  -0.00004   2.66505
   R63        2.62987  -0.00001  -0.00001   0.00005   0.00004   2.62991
   R64        2.08031   0.00000   0.00000   0.00001   0.00001   2.08031
   R65        2.07921   0.00001   0.00000   0.00002   0.00001   2.07922
   R66        2.63418   0.00001  -0.00001   0.00002   0.00001   2.63419
   R67        2.08172   0.00001  -0.00002   0.00000  -0.00002   2.08170
   R68        2.63708   0.00000   0.00002  -0.00003  -0.00001   2.63707
   R69        2.07889   0.00000   0.00000   0.00001   0.00001   2.07890
   R70        2.07824   0.00000   0.00000   0.00000   0.00001   2.07825
   R71        2.65174   0.00006  -0.00005   0.00007   0.00003   2.65177
   R72        2.64596   0.00002   0.00013  -0.00011   0.00002   2.64598
   R73        2.08447   0.00001   0.00001   0.00000   0.00001   2.08448
   R74        2.63175   0.00007  -0.00013   0.00014   0.00001   2.63176
   R75        2.08347   0.00001   0.00007   0.00002   0.00009   2.08356
   R76        2.67101  -0.00003   0.00018  -0.00019  -0.00001   2.67100
   R77        2.87670   0.00003   0.00001   0.00001   0.00002   2.87672
   R78        2.09262   0.00000  -0.00002  -0.00001  -0.00004   2.09258
    A1        2.02287   0.00000  -0.00007   0.00007   0.00000   2.02287
    A2        1.93132   0.00002   0.00001  -0.00003  -0.00002   1.93130
    A3        1.87912   0.00000   0.00009  -0.00017  -0.00008   1.87904
    A4        1.97537   0.00002   0.00018  -0.00008   0.00010   1.97547
    A5        1.84326   0.00005   0.00002   0.00014   0.00016   1.84342
    A6        1.79170  -0.00010  -0.00026   0.00008  -0.00018   1.79151
    A7        2.07642  -0.00001  -0.00007   0.00008   0.00000   2.07643
    A8        1.89734  -0.00006  -0.00011  -0.00003  -0.00014   1.89720
    A9        2.19041   0.00000   0.00024  -0.00020   0.00004   2.19045
   A10        2.11185  -0.00001  -0.00031   0.00013  -0.00018   2.11166
   A11        1.97313   0.00001  -0.00005   0.00001  -0.00004   1.97309
   A12        2.06421   0.00002  -0.00005   0.00001  -0.00004   2.06417
   A13        1.95587   0.00000   0.00010   0.00007   0.00017   1.95604
   A14        1.86091   0.00006   0.00024  -0.00003   0.00021   1.86113
   A15        1.83402  -0.00001  -0.00019   0.00018   0.00000   1.83401
   A16        1.94636  -0.00007  -0.00012  -0.00010  -0.00022   1.94614
   A17        1.92703   0.00002  -0.00003  -0.00005  -0.00008   1.92695
   A18        1.93579   0.00001   0.00001  -0.00006  -0.00005   1.93574
   A19        1.97168   0.00001   0.00012   0.00012   0.00024   1.97192
   A20        1.91552   0.00001   0.00003   0.00000   0.00004   1.91555
   A21        1.90008  -0.00002  -0.00008  -0.00002  -0.00010   1.89998
   A22        1.87750   0.00000  -0.00004   0.00007   0.00003   1.87753
   A23        1.92340   0.00001  -0.00005  -0.00008  -0.00013   1.92327
   A24        1.87312   0.00000   0.00002  -0.00010  -0.00008   1.87304
   A25        1.99330  -0.00012   0.00000  -0.00012  -0.00013   1.99317
   A26        1.87946   0.00005   0.00009   0.00000   0.00009   1.87955
   A27        1.89213   0.00001  -0.00004  -0.00006  -0.00009   1.89204
   A28        1.90724   0.00004  -0.00008   0.00012   0.00003   1.90728
   A29        1.91497   0.00003   0.00001   0.00006   0.00007   1.91504
   A30        1.87278  -0.00001   0.00002   0.00000   0.00003   1.87281
   A31        1.98589   0.00001  -0.00005   0.00006   0.00001   1.98589
   A32        1.88299  -0.00001  -0.00002  -0.00004  -0.00006   1.88293
   A33        1.88942   0.00000  -0.00010   0.00008  -0.00002   1.88940
   A34        1.91587   0.00000   0.00009  -0.00009   0.00000   1.91587
   A35        1.89915   0.00000  -0.00001   0.00004   0.00003   1.89918
   A36        1.88813   0.00000   0.00010  -0.00005   0.00005   1.88818
   A37        2.03617  -0.00008   0.00000  -0.00016  -0.00016   2.03602
   A38        2.11188   0.00005  -0.00011   0.00014   0.00003   2.11191
   A39        2.13180   0.00002   0.00011   0.00004   0.00015   2.13195
   A40        2.20516   0.00005  -0.00003   0.00014   0.00010   2.20526
   A41        2.05986  -0.00002   0.00004  -0.00002   0.00002   2.05988
   A42        2.01796  -0.00003  -0.00001  -0.00012  -0.00013   2.01783
   A43        1.94585   0.00010  -0.00011   0.00034   0.00023   1.94608
   A44        1.91799  -0.00004   0.00005  -0.00011  -0.00006   1.91793
   A45        1.91816  -0.00003   0.00000   0.00001   0.00000   1.91816
   A46        1.91875  -0.00004   0.00007  -0.00009  -0.00002   1.91873
   A47        1.89009  -0.00001   0.00002  -0.00007  -0.00005   1.89004
   A48        1.87131   0.00001  -0.00002  -0.00008  -0.00011   1.87120
   A49        1.96589  -0.00002   0.00003   0.00019   0.00023   1.96612
   A50        1.93028   0.00004   0.00008  -0.00006   0.00002   1.93030
   A51        1.87423   0.00000  -0.00007  -0.00004  -0.00011   1.87412
   A52        1.94309   0.00000  -0.00004  -0.00004  -0.00008   1.94301
   A53        1.86706   0.00000   0.00000  -0.00001  -0.00001   1.86705
   A54        1.87870  -0.00004  -0.00001  -0.00006  -0.00006   1.87863
   A55        1.93730   0.00000  -0.00003   0.00002  -0.00001   1.93729
   A56        1.90687   0.00000  -0.00004   0.00001  -0.00002   1.90685
   A57        1.92165   0.00000   0.00002  -0.00006  -0.00004   1.92162
   A58        1.91693   0.00000   0.00001  -0.00001   0.00000   1.91692
   A59        1.91092   0.00000   0.00001   0.00001   0.00002   1.91093
   A60        1.86894   0.00000   0.00004   0.00002   0.00006   1.86899
   A61        1.94575  -0.00002  -0.00004  -0.00009  -0.00013   1.94562
   A62        2.11371   0.00000  -0.00003   0.00004   0.00001   2.11371
   A63        2.22280   0.00002   0.00006   0.00005   0.00011   2.22291
   A64        1.95051   0.00000   0.00005   0.00007   0.00012   1.95064
   A65        1.89432  -0.00001  -0.00013  -0.00006  -0.00019   1.89413
   A66        1.91825   0.00002   0.00003   0.00014   0.00017   1.91842
   A67        1.90966   0.00001  -0.00001   0.00003   0.00003   1.90968
   A68        1.91543  -0.00002  -0.00003  -0.00010  -0.00013   1.91530
   A69        1.87394   0.00000   0.00009  -0.00010  -0.00001   1.87393
   A70        2.10353   0.00010   0.00013  -0.00011   0.00002   2.10355
   A71        2.09388  -0.00010  -0.00011   0.00006  -0.00005   2.09384
   A72        2.08576   0.00000  -0.00003   0.00005   0.00003   2.08579
   A73        2.10760  -0.00010   0.00009  -0.00033  -0.00024   2.10736
   A74        2.09491   0.00010  -0.00010   0.00037   0.00027   2.09518
   A75        2.08044  -0.00001   0.00001  -0.00004  -0.00004   2.08041
   A76        1.93477   0.00000  -0.00001  -0.00001  -0.00002   1.93475
   A77        1.92219   0.00000  -0.00001  -0.00001  -0.00002   1.92217
   A78        1.93207   0.00000  -0.00002  -0.00001  -0.00003   1.93204
   A79        1.89225   0.00000   0.00001   0.00000   0.00001   1.89227
   A80        1.89004   0.00000   0.00002   0.00002   0.00003   1.89007
   A81        1.89133   0.00000   0.00001   0.00001   0.00002   1.89136
   A82        1.93154  -0.00001  -0.00004  -0.00004  -0.00007   1.93147
   A83        1.92091  -0.00001  -0.00002  -0.00005  -0.00007   1.92084
   A84        1.93496   0.00000  -0.00002   0.00003   0.00001   1.93497
   A85        1.89445   0.00000   0.00001  -0.00002  -0.00001   1.89444
   A86        1.88783   0.00001   0.00004   0.00009   0.00012   1.88796
   A87        1.89305   0.00000   0.00004  -0.00002   0.00001   1.89306
   A88        2.10517  -0.00002   0.00003  -0.00003  -0.00001   2.10517
   A89        2.07731   0.00000  -0.00003   0.00000  -0.00003   2.07728
   A90        2.10030   0.00002   0.00002   0.00003   0.00005   2.10035
   A91        2.09560   0.00002  -0.00001  -0.00001  -0.00002   2.09558
   A92        2.09466  -0.00002   0.00000  -0.00008  -0.00008   2.09458
   A93        2.09292   0.00000   0.00001   0.00009   0.00011   2.09302
   A94        2.10114   0.00002   0.00000   0.00005   0.00005   2.10119
   A95        2.09294  -0.00001   0.00000  -0.00007  -0.00007   2.09287
   A96        2.08910  -0.00001   0.00001   0.00001   0.00002   2.08912
   A97        2.10056  -0.00001  -0.00001  -0.00001  -0.00002   2.10055
   A98        2.08787   0.00002  -0.00003   0.00008   0.00005   2.08792
   A99        2.09475   0.00000   0.00004  -0.00007  -0.00003   2.09472
   A100       2.09559   0.00005   0.00006  -0.00009  -0.00003   2.09556
   A101       2.10693  -0.00005  -0.00003   0.00010   0.00006   2.10699
   A102       2.08065   0.00000  -0.00002  -0.00001  -0.00003   2.08062
   A103       2.10981   0.00000   0.00003   0.00000   0.00003   2.10984
   A104       2.08921   0.00000   0.00000   0.00005   0.00006   2.08927
   A105       2.08412  -0.00001  -0.00003  -0.00005  -0.00008   2.08404
   A106       2.08756   0.00000  -0.00001   0.00002   0.00000   2.08756
   A107       2.10498   0.00000   0.00001   0.00004   0.00005   2.10503
   A108       2.09064   0.00000   0.00000  -0.00005  -0.00005   2.09059
   A109       2.09667  -0.00001   0.00000  -0.00004  -0.00004   2.09664
   A110       2.09340  -0.00002   0.00002  -0.00007  -0.00005   2.09336
   A111       2.09311   0.00003  -0.00003   0.00011   0.00008   2.09319
   A112       2.09689   0.00001   0.00001   0.00005   0.00005   2.09694
   A113       2.09225  -0.00001   0.00001  -0.00004  -0.00003   2.09222
   A114       2.09405   0.00000  -0.00002  -0.00001  -0.00002   2.09403
   A115       2.09066   0.00000   0.00000  -0.00001  -0.00001   2.09064
   A116       2.09599   0.00000   0.00001   0.00000   0.00001   2.09600
   A117       2.09654   0.00000  -0.00001   0.00001   0.00000   2.09654
   A118       2.04552  -0.00010   0.00005  -0.00019  -0.00013   2.04538
   A119       2.10016   0.00011  -0.00006   0.00018   0.00012   2.10028
   A120       2.13730  -0.00001   0.00001   0.00001   0.00002   2.13732
   A121       2.07952  -0.00002   0.00004  -0.00002   0.00002   2.07954
   A122       2.09774   0.00001   0.00011  -0.00010   0.00001   2.09775
   A123       2.10590   0.00001  -0.00015   0.00012  -0.00003   2.10587
   A124       2.06639  -0.00001  -0.00003  -0.00003  -0.00006   2.06632
   A125       2.10962   0.00004  -0.00021   0.00026   0.00005   2.10967
   A126       2.10711  -0.00003   0.00024  -0.00023   0.00001   2.10712
   A127       2.07660   0.00000  -0.00002   0.00005   0.00003   2.07664
   A128       2.10403  -0.00004   0.00076  -0.00017   0.00059   2.10462
   A129       2.10255   0.00004  -0.00074   0.00012  -0.00062   2.10193
   A130       2.14234   0.00000   0.00006  -0.00002   0.00003   2.14238
   A131       2.03368  -0.00001   0.00008  -0.00003   0.00006   2.03374
   A132       2.10715   0.00001  -0.00014   0.00005  -0.00009   2.10706
   A133       1.82273  -0.00002  -0.00005  -0.00003  -0.00008   1.82264
   A134       1.82093  -0.00001   0.00008  -0.00004   0.00003   1.82097
   A135       1.99089   0.00002   0.00011   0.00005   0.00017   1.99106
   A136       1.82296   0.00001  -0.00002   0.00012   0.00010   1.82306
   A137       1.99825   0.00003  -0.00037  -0.00011  -0.00047   1.99778
   A138       1.98813  -0.00002   0.00025   0.00001   0.00026   1.98839
    D1        2.62034   0.00004  -0.00051   0.00014  -0.00037   2.61998
    D2       -0.66470   0.00000  -0.00174  -0.00035  -0.00209  -0.66679
    D3        0.31631   0.00001  -0.00058   0.00015  -0.00043   0.31588
    D4       -2.96873  -0.00004  -0.00181  -0.00034  -0.00216  -2.97088
    D5       -1.66185   0.00000  -0.00053  -0.00003  -0.00056  -1.66241
    D6        1.33630  -0.00005  -0.00177  -0.00052  -0.00228   1.33401
    D7        1.14619  -0.00001  -0.00101   0.00082  -0.00019   1.14600
    D8       -1.97377  -0.00003  -0.00123   0.00067  -0.00056  -1.97432
    D9       -2.96576   0.00002  -0.00103   0.00088  -0.00015  -2.96591
   D10        0.19747   0.00000  -0.00125   0.00073  -0.00052   0.19695
   D11       -0.89245   0.00001  -0.00094   0.00088  -0.00006  -0.89250
   D12        2.27078   0.00000  -0.00115   0.00073  -0.00042   2.27036
   D13       -0.71557   0.00001  -0.00034   0.00038   0.00004  -0.71553
   D14        1.41860  -0.00004  -0.00027   0.00028   0.00001   1.41861
   D15       -2.80874  -0.00001  -0.00024   0.00029   0.00005  -2.80870
   D16       -2.88729  -0.00002   0.00110  -0.00010   0.00100  -2.88629
   D17        0.29738  -0.00002   0.00120   0.00003   0.00122   0.29861
   D18       -0.73929  -0.00001   0.00167  -0.00056   0.00111  -0.73818
   D19        2.48814   0.00000   0.00158  -0.00081   0.00078   2.48892
   D20       -0.90209  -0.00008   0.00160  -0.00090   0.00070  -0.90139
   D21        2.24641  -0.00008   0.00179  -0.00084   0.00095   2.24737
   D22        2.37307  -0.00004   0.00276  -0.00045   0.00232   2.37538
   D23       -0.76161  -0.00004   0.00296  -0.00039   0.00257  -0.75904
   D24       -3.11566  -0.00002  -0.00038  -0.00008  -0.00046  -3.11612
   D25        0.00380   0.00000  -0.00016   0.00007  -0.00008   0.00371
   D26       -0.00494  -0.00001  -0.00006  -0.00020  -0.00025  -0.00519
   D27       -3.14102   0.00000   0.00023  -0.00020   0.00002  -3.14100
   D28        0.73031   0.00001  -0.00075  -0.00043  -0.00118   0.72913
   D29       -1.36477   0.00000  -0.00081  -0.00059  -0.00140  -1.36617
   D30        2.87298   0.00000  -0.00080  -0.00047  -0.00126   2.87172
   D31       -1.35441  -0.00002  -0.00104  -0.00038  -0.00142  -1.35583
   D32        2.83369  -0.00003  -0.00109  -0.00054  -0.00164   2.83206
   D33        0.78826  -0.00002  -0.00109  -0.00041  -0.00150   0.78677
   D34        2.76830   0.00001  -0.00095  -0.00019  -0.00113   2.76716
   D35        0.67321   0.00000  -0.00100  -0.00035  -0.00135   0.67186
   D36       -1.37222   0.00000  -0.00099  -0.00023  -0.00121  -1.37343
   D37        2.87988   0.00002  -0.00164  -0.00009  -0.00173   2.87815
   D38        0.75841   0.00001  -0.00160  -0.00016  -0.00176   0.75665
   D39       -1.26259   0.00000  -0.00166  -0.00014  -0.00180  -1.26439
   D40       -1.26315   0.00002  -0.00143  -0.00008  -0.00152  -1.26466
   D41        2.89856   0.00001  -0.00139  -0.00015  -0.00155   2.89701
   D42        0.87756  -0.00001  -0.00145  -0.00013  -0.00158   0.87598
   D43        0.89237   0.00000  -0.00155  -0.00027  -0.00182   0.89055
   D44       -1.22911  -0.00001  -0.00151  -0.00033  -0.00185  -1.23096
   D45        3.03308  -0.00003  -0.00157  -0.00031  -0.00188   3.03119
   D46        0.80831  -0.00002   0.00026   0.00053   0.00079   0.80910
   D47        2.93849  -0.00002   0.00033   0.00042   0.00075   2.93924
   D48       -1.30520  -0.00002   0.00038   0.00038   0.00076  -1.30443
   D49       -1.30392  -0.00002   0.00027   0.00036   0.00063  -1.30329
   D50        0.82627  -0.00002   0.00033   0.00025   0.00059   0.82686
   D51        2.86576  -0.00003   0.00039   0.00022   0.00061   2.86637
   D52        2.81269   0.00005   0.00044   0.00057   0.00101   2.81371
   D53       -1.34031   0.00005   0.00051   0.00046   0.00097  -1.33934
   D54        0.69918   0.00004   0.00056   0.00043   0.00099   0.70017
   D55        2.86061  -0.00002   0.00098  -0.00019   0.00079   2.86141
   D56       -0.36788  -0.00003   0.00106   0.00007   0.00113  -0.36675
   D57       -1.30583  -0.00001   0.00107  -0.00006   0.00101  -1.30482
   D58        1.74886  -0.00002   0.00115   0.00020   0.00134   1.75021
   D59        0.73098   0.00000   0.00104  -0.00019   0.00085   0.73184
   D60       -2.49751  -0.00001   0.00112   0.00007   0.00119  -2.49632
   D61       -3.03098  -0.00004  -0.00197  -0.00038  -0.00234  -3.03333
   D62        1.12026  -0.00003  -0.00201  -0.00041  -0.00243   1.11783
   D63       -0.93508  -0.00001  -0.00201  -0.00025  -0.00226  -0.93734
   D64       -0.92489  -0.00003  -0.00191  -0.00037  -0.00228  -0.92718
   D65       -3.05683  -0.00002  -0.00196  -0.00041  -0.00237  -3.05920
   D66        1.17102   0.00000  -0.00196  -0.00025  -0.00220   1.16881
   D67        1.12399  -0.00001  -0.00192  -0.00026  -0.00219   1.12180
   D68       -1.00796   0.00000  -0.00197  -0.00030  -0.00227  -1.01023
   D69       -3.06329   0.00003  -0.00197  -0.00014  -0.00211  -3.06540
   D70       -3.12988  -0.00001   0.00066  -0.00118  -0.00052  -3.13040
   D71       -1.01339  -0.00001   0.00062  -0.00117  -0.00054  -1.01393
   D72        1.03448  -0.00001   0.00066  -0.00117  -0.00051   1.03398
   D73        1.04140   0.00000   0.00065  -0.00110  -0.00045   1.04095
   D74       -3.12529   0.00000   0.00062  -0.00109  -0.00047  -3.12576
   D75       -1.07742   0.00000   0.00065  -0.00109  -0.00044  -1.07785
   D76       -1.02182   0.00000   0.00049  -0.00101  -0.00052  -1.02233
   D77        1.09468   0.00000   0.00046  -0.00100  -0.00054   1.09413
   D78       -3.14063   0.00000   0.00049  -0.00100  -0.00051  -3.14114
   D79       -0.12665   0.00001   0.00006   0.00055   0.00061  -0.12603
   D80        2.99230   0.00000  -0.00018   0.00056   0.00038   2.99268
   D81        3.10556   0.00003  -0.00003   0.00030   0.00027   3.10583
   D82       -0.05868   0.00001  -0.00026   0.00031   0.00004  -0.05864
   D83        0.99277  -0.00003   0.00018  -0.00054  -0.00036   0.99241
   D84       -1.19400  -0.00006   0.00015  -0.00059  -0.00044  -1.19444
   D85        3.04385  -0.00004   0.00015  -0.00046  -0.00031   3.04354
   D86       -2.12665  -0.00002   0.00041  -0.00054  -0.00014  -2.12679
   D87        1.96976  -0.00005   0.00038  -0.00059  -0.00022   1.96955
   D88       -0.07556  -0.00003   0.00038  -0.00047  -0.00009  -0.07565
   D89        0.11820   0.00000  -0.00092  -0.00039  -0.00132   0.11689
   D90       -2.97295   0.00000  -0.00080  -0.00024  -0.00105  -2.97400
   D91       -3.04362  -0.00002  -0.00114  -0.00038  -0.00152  -3.04514
   D92        0.14841  -0.00001  -0.00101  -0.00023  -0.00125   0.14716
   D93       -1.96640  -0.00001   0.00075  -0.00404  -0.00330  -1.96970
   D94        1.19838   0.00000   0.00079  -0.00366  -0.00287   1.19551
   D95        0.16511  -0.00002   0.00078  -0.00402  -0.00324   0.16187
   D96       -2.95330  -0.00001   0.00083  -0.00363  -0.00280  -2.95611
   D97        2.20442  -0.00003   0.00080  -0.00421  -0.00341   2.20101
   D98       -0.91399  -0.00002   0.00085  -0.00383  -0.00298  -0.91697
   D99        1.30866  -0.00002  -0.00128   0.00054  -0.00074   1.30793
   D100      -2.86702  -0.00002  -0.00134   0.00059  -0.00075  -2.86777
   D101      -0.82240  -0.00002  -0.00130   0.00052  -0.00078  -0.82317
   D102      -2.79473   0.00003  -0.00118   0.00058  -0.00060  -2.79534
   D103      -0.68723   0.00003  -0.00125   0.00063  -0.00062  -0.68785
   D104       1.35739   0.00003  -0.00120   0.00056  -0.00064   1.35675
   D105      -0.74665  -0.00001  -0.00121   0.00048  -0.00073  -0.74738
   D106       1.36085  -0.00001  -0.00128   0.00053  -0.00074   1.36011
   D107      -2.87771  -0.00001  -0.00123   0.00046  -0.00077  -2.87848
   D108       1.34088  -0.00003  -0.00102   0.00000  -0.00102   1.33985
   D109      -1.79446  -0.00004  -0.00145  -0.00004  -0.00149  -1.79594
   D110      -0.85872  -0.00004  -0.00109  -0.00018  -0.00128  -0.86000
   D111       2.28913  -0.00006  -0.00152  -0.00022  -0.00174   2.28739
   D112      -2.89974  -0.00002  -0.00107  -0.00011  -0.00118  -2.90092
   D113       0.24812  -0.00004  -0.00149  -0.00015  -0.00164   0.24648
   D114      -1.04343   0.00000   0.00062  -0.00033   0.00029  -1.04314
   D115      -3.13755   0.00000   0.00062  -0.00032   0.00030  -3.13725
   D116       1.05440   0.00000   0.00062  -0.00033   0.00030   1.05469
   D117       3.12918   0.00000   0.00068  -0.00035   0.00033   3.12951
   D118       1.03507   0.00000   0.00068  -0.00035   0.00033   1.03540
   D119      -1.05618   0.00000   0.00069  -0.00035   0.00033  -1.05584
   D120       1.08167   0.00000   0.00063  -0.00038   0.00025   1.08192
   D121      -1.01244   0.00000   0.00063  -0.00037   0.00026  -1.01219
   D122      -3.10368   0.00000   0.00063  -0.00037   0.00026  -3.10343
   D123      -1.00284  -0.00002  -0.00072  -0.00163  -0.00236  -1.00520
   D124      -3.09679  -0.00002  -0.00070  -0.00156  -0.00226  -3.09905
   D125       1.09200  -0.00001  -0.00072  -0.00153  -0.00224   1.08975
   D126      -3.10138  -0.00001  -0.00059  -0.00163  -0.00222  -3.10360
   D127       1.08785   0.00000  -0.00056  -0.00156  -0.00212   1.08573
   D128      -1.00655   0.00000  -0.00058  -0.00152  -0.00211  -1.00865
   D129       1.12984   0.00000  -0.00067  -0.00148  -0.00215   1.12769
   D130      -0.96411   0.00000  -0.00065  -0.00140  -0.00205  -0.96616
   D131      -3.05851   0.00000  -0.00067  -0.00137  -0.00203  -3.06055
   D132      -3.07867  -0.00004  -0.00020  -0.00014  -0.00034  -3.07900
   D133       0.03261  -0.00003   0.00032  -0.00023   0.00009   0.03270
   D134       0.05670  -0.00002   0.00023  -0.00010   0.00012   0.05682
   D135      -3.11521  -0.00001   0.00074  -0.00020   0.00055  -3.11467
   D136       3.12329   0.00004   0.00048  -0.00017   0.00031   3.12360
   D137      -0.01632   0.00002   0.00050  -0.00026   0.00023  -0.01609
   D138      -0.01210   0.00002   0.00005  -0.00020  -0.00015  -0.01225
   D139       3.13147   0.00000   0.00007  -0.00030  -0.00022   3.13125
   D140      -3.11504   0.00002  -0.00002   0.00054   0.00052  -3.11453
   D141       0.02879   0.00001  -0.00027   0.00068   0.00042   0.02921
   D142       0.00356   0.00001  -0.00007   0.00016   0.00009   0.00365
   D143      -3.13579   0.00000  -0.00031   0.00031  -0.00001  -3.13580
   D144       3.11889  -0.00001   0.00005  -0.00050  -0.00044   3.11844
   D145      -0.02262  -0.00001   0.00009  -0.00040  -0.00031  -0.02292
   D146       0.00012   0.00000   0.00010  -0.00011  -0.00002   0.00010
   D147      -3.14139   0.00000   0.00014  -0.00002   0.00012  -3.14127
   D148       3.08350   0.00000  -0.00023   0.00041   0.00018   3.08368
   D149      -0.06490   0.00000  -0.00042   0.00035  -0.00007  -0.06497
   D150      -0.02737  -0.00002  -0.00076   0.00051  -0.00025  -0.02762
   D151       3.10741  -0.00001  -0.00095   0.00045  -0.00050   3.10691
   D152      -0.02402  -0.00001  -0.00014   0.00026   0.00013  -0.02390
   D153       3.12756  -0.00001  -0.00030   0.00036   0.00006   3.12762
   D154       3.11559   0.00002  -0.00016   0.00035   0.00020   3.11579
   D155      -0.01601   0.00001  -0.00032   0.00046   0.00013  -0.01588
   D156      -0.00419  -0.00001   0.00000  -0.00007  -0.00007  -0.00427
   D157       3.13626  -0.00001  -0.00009  -0.00005  -0.00014   3.13612
   D158       3.13516   0.00000   0.00024  -0.00021   0.00002   3.13519
   D159      -0.00757  -0.00001   0.00016  -0.00019  -0.00004  -0.00761
   D160      -0.00317   0.00000  -0.00005  -0.00003  -0.00008  -0.00324
   D161       3.13964   0.00000   0.00007  -0.00002   0.00005   3.13969
   D162       3.13833  -0.00001  -0.00009  -0.00012  -0.00022   3.13812
   D163      -0.00204   0.00000   0.00003  -0.00012  -0.00009  -0.00213
   D164      -3.11988   0.00002   0.00015  -0.00035  -0.00021  -3.12008
   D165       0.02522   0.00000   0.00018  -0.00048  -0.00030   0.02492
   D166       0.02857   0.00002   0.00034  -0.00029   0.00005   0.02862
   D167      -3.10951   0.00000   0.00037  -0.00042  -0.00005  -3.10956
   D168       0.01547  -0.00002  -0.00006  -0.00001  -0.00007   0.01540
   D169      -3.12960   0.00000  -0.00010   0.00012   0.00002  -3.12958
   D170      -3.13608  -0.00001   0.00010  -0.00011  -0.00001  -3.13609
   D171       0.00203   0.00001   0.00007   0.00002   0.00009   0.00212
   D172       0.00112   0.00000   0.00005  -0.00007  -0.00002   0.00110
   D173      -3.14092   0.00000   0.00000  -0.00012  -0.00011  -3.14103
   D174      -3.13933   0.00001   0.00014  -0.00010   0.00004  -3.13929
   D175       0.00181   0.00000   0.00009  -0.00014  -0.00005   0.00176
   D176       0.00255   0.00000  -0.00003   0.00012   0.00010   0.00264
   D177      -3.13860   0.00001   0.00002   0.00017   0.00019  -3.13841
   D178      -3.14026   0.00000  -0.00015   0.00012  -0.00003  -3.14029
   D179       0.00178   0.00000  -0.00010   0.00016   0.00007   0.00184
   D180       3.11789   0.00002   0.00045   0.00022   0.00067   3.11856
   D181      -0.03072   0.00001   0.00038   0.00035   0.00073  -0.02999
   D182      -0.00090   0.00001   0.00022   0.00006   0.00029  -0.00061
   D183       3.13368   0.00000   0.00015   0.00020   0.00035   3.13403
   D184      -0.00094  -0.00001  -0.00007  -0.00008  -0.00015  -0.00109
   D185       3.12763  -0.00002  -0.00004  -0.00054  -0.00059   3.12705
   D186      -3.13548   0.00000   0.00000  -0.00021  -0.00021  -3.13569
   D187      -0.00691  -0.00001   0.00003  -0.00067  -0.00065  -0.00755
   D188      -0.00011   0.00000  -0.00013  -0.00003  -0.00016  -0.00027
   D189       3.14060   0.00000  -0.00017   0.00031   0.00014   3.14075
   D190      -3.12870   0.00001  -0.00015   0.00042   0.00027  -3.12843
   D191       0.01201   0.00002  -0.00019   0.00077   0.00058   0.01259
   D192       0.00317   0.00001   0.00020   0.00018   0.00038   0.00355
   D193       3.13902   0.00000  -0.00009   0.00019   0.00010   3.13912
   D194      -3.13755   0.00001   0.00024  -0.00017   0.00008  -3.13748
   D195      -0.00170  -0.00001  -0.00005  -0.00016  -0.00021  -0.00190
   D196       1.43609  -0.00001   0.00788   0.00894   0.01682   1.45291
   D197      -2.74867   0.00000   0.00761   0.00886   0.01647  -2.73220
   D198      -0.65210   0.00001   0.00749   0.00895   0.01644  -0.63566
   D199      -1.70639   0.00000   0.00783   0.00929   0.01713  -1.68927
   D200       0.39204   0.00001   0.00757   0.00921   0.01678   0.40881
   D201       2.48860   0.00002   0.00745   0.00930   0.01675   2.50536
         Item               Value     Threshold  Converged?
 Maximum Force            0.000116     0.000450     YES
 RMS     Force            0.000027     0.000300     YES
 Maximum Displacement     0.038115     0.001800     NO 
 RMS     Displacement     0.005276     0.001200     NO 
 Predicted change in Energy=-1.269609D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.629455   -2.731004   -1.383152
      2          9           0       -7.057101    1.177216   -1.097677
      3          9           0       -6.962321    0.512241    0.965921
      4          9           0       -5.820116    2.245883    0.329546
      5          8           0        4.284373    1.353909    0.490551
      6          8           0        2.315765   -1.653284   -1.661469
      7          8           0        4.900069   -0.045900    2.015385
      8          8           0       -2.119264   -3.631350   -2.335869
      9          8           0       -0.542747   -1.926925   -1.794997
     10          7           0       -1.372025   -3.472435    0.016657
     11          7           0       -4.012723   -2.123595   -0.371427
     12          6           0        3.314849    1.771356   -0.491008
     13          6           0        3.023013    0.673147   -1.513310
     14          6           0        2.048948    2.171086    0.283309
     15          6           0        3.943887    2.991282   -1.180369
     16          6           0        2.901615   -0.679145   -0.896527
     17          6           0        3.432546   -0.969128    0.317984
     18          6           0        1.050463    2.970139   -0.528961
     19          6           0        3.330601   -2.277158    1.042835
     20          6           0        5.391870    2.791076   -1.573501
     21          6           0        4.211207    0.076018    0.998970
     22          6           0        3.870871   -3.447346    0.223437
     23          6           0        1.916576   -2.527129    1.486213
     24          6           0       -0.079327    3.451576    0.314805
     25          6           0        5.949741    4.028674   -2.228938
     26          6           0        5.377441   -3.450755    0.180046
     27          6           0        0.950325   -2.949757    0.570678
     28          6           0        1.558378   -2.329713    2.824525
     29          6           0       -1.374340    2.959571    0.123899
     30          6           0        0.143213    4.428471    1.294114
     31          6           0       -0.391569   -3.112352    0.967496
     32          6           0        0.242678   -2.540221    3.233662
     33          6           0       -0.737137   -2.919847    2.321168
     34          6           0       -2.432199    3.438926    0.896198
     35          6           0       -0.913519    4.903140    2.067830
     36          6           0       -2.203962    4.410451    1.869415
     37          6           0       -2.920685   -1.614967   -0.993933
     38          6           0       -2.816956   -0.260519   -1.345831
     39          6           0       -3.876507    0.604782   -1.047257
     40          6           0       -4.998912    0.081991   -0.409747
     41          6           0       -5.026068   -1.294607   -0.090321
     42          6           0       -6.179117    0.977934   -0.060778
     43          1           0        3.854362    0.627838   -2.270723
     44          1           0        2.081148    0.932932   -2.066094
     45          1           0        2.370372    2.775323    1.174641
     46          1           0        1.561404    1.238054    0.670924
     47          1           0        3.332452    3.225650   -2.090963
     48          1           0        3.876723    3.864683   -0.479160
     49          1           0        0.657440    2.344171   -1.373996
     50          1           0        1.556533    3.864727   -0.984962
     51          1           0        3.974076   -2.199699    1.973731
     52          1           0        5.992862    2.540720   -0.658393
     53          1           0        5.483845    1.921704   -2.276161
     54          1           0        3.508745   -4.403791    0.685859
     55          1           0        3.461846   -3.404125   -0.820346
     56          1           0        5.371539    4.286232   -3.149172
     57          1           0        7.016082    3.863724   -2.516836
     58          1           0        5.904277    4.899590   -1.531114
     59          1           0        1.541533   -1.271817   -2.113994
     60          1           0        5.761789   -2.490368   -0.240996
     61          1           0        5.740226   -4.290069   -0.461154
     62          1           0        5.804697   -3.577829    1.204324
     63          1           0        1.247435   -3.127796   -0.477861
     64          1           0        2.315768   -2.005994    3.555408
     65          1           0       -1.561594    2.187835   -0.638636
     66          1           0        1.159504    4.820862    1.450129
     67          1           0       -0.029695   -2.395946    4.290487
     68          1           0       -1.772472   -3.070136    2.661908
     69          1           0       -3.450286    3.049891    0.736055
     70          1           0       -0.729569    5.669003    2.835848
     71          1           0       -3.038444    4.787619    2.478395
     72          1           0       -1.995137   -4.177735    0.346304
     73          1           0       -1.907837    0.114845   -1.845171
     74          1           0       -3.819548    1.676813   -1.298604
     75          1           0       -5.902836   -1.740132    0.418599
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979403      0.0538902      0.0412985
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.7632170201 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440983596925     A.U. after   12 cycles
             Convg  =    0.8853D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000048857    0.000005233    0.000049424
      2        9          -0.000015482    0.000004566    0.000005723
      3        9           0.000008103   -0.000028967    0.000004636
      4        9           0.000001169    0.000001483   -0.000007379
      5        8          -0.000019556    0.000022509   -0.000001692
      6        8           0.000008175   -0.000001626   -0.000055195
      7        8           0.000000005    0.000011533    0.000010878
      8        8           0.000027058    0.000002855   -0.000013633
      9        8          -0.000064321   -0.000000849   -0.000014885
     10        7           0.000002374    0.000005898   -0.000018903
     11        7          -0.000016830    0.000020541    0.000003422
     12        6           0.000024640   -0.000024906   -0.000001104
     13        6          -0.000002988    0.000002366   -0.000012215
     14        6          -0.000000527   -0.000004667   -0.000023591
     15        6          -0.000002776   -0.000018957   -0.000000725
     16        6          -0.000020282   -0.000002854    0.000043677
     17        6           0.000035872    0.000017282   -0.000023304
     18        6           0.000016001    0.000015319    0.000011980
     19        6           0.000004914   -0.000007299    0.000000921
     20        6          -0.000013066   -0.000003351   -0.000010258
     21        6          -0.000003201   -0.000026556    0.000032460
     22        6           0.000001068    0.000005998    0.000007301
     23        6           0.000000826    0.000000253   -0.000003131
     24        6          -0.000031679   -0.000002513    0.000012744
     25        6           0.000004807    0.000005398   -0.000000128
     26        6           0.000005516   -0.000006784    0.000003489
     27        6          -0.000011115    0.000007799    0.000007481
     28        6           0.000006069   -0.000011851   -0.000004923
     29        6           0.000012448   -0.000022513   -0.000005091
     30        6           0.000015976    0.000016969   -0.000004727
     31        6           0.000002290   -0.000000890    0.000008876
     32        6          -0.000002093    0.000007691   -0.000000006
     33        6          -0.000003185   -0.000000251    0.000004951
     34        6          -0.000016998    0.000015286   -0.000006617
     35        6           0.000010768   -0.000007835    0.000002903
     36        6          -0.000013500    0.000004441    0.000002586
     37        6          -0.000009985    0.000004058   -0.000010532
     38        6           0.000006015   -0.000036475   -0.000009396
     39        6          -0.000034230   -0.000003799   -0.000032517
     40        6           0.000039867    0.000017266    0.000025651
     41        6          -0.000008827   -0.000009926   -0.000016839
     42        6          -0.000000027   -0.000002209    0.000000057
     43        1           0.000002541    0.000001733   -0.000002721
     44        1           0.000001204   -0.000000185   -0.000000983
     45        1          -0.000005536    0.000003389    0.000002288
     46        1           0.000000727   -0.000000932   -0.000003294
     47        1          -0.000002721   -0.000009255   -0.000001681
     48        1           0.000000844    0.000007487   -0.000000514
     49        1           0.000000003    0.000010357    0.000009714
     50        1          -0.000001660   -0.000010875   -0.000010768
     51        1          -0.000004775    0.000004614    0.000006667
     52        1          -0.000003993   -0.000000234    0.000000161
     53        1          -0.000003686    0.000006140    0.000004369
     54        1           0.000000227    0.000006321   -0.000011738
     55        1           0.000000513    0.000000673    0.000000136
     56        1          -0.000001146    0.000000419   -0.000001925
     57        1          -0.000001915   -0.000000478    0.000000457
     58        1           0.000000713   -0.000001953   -0.000000858
     59        1           0.000000234   -0.000002539    0.000020453
     60        1           0.000001405    0.000004259   -0.000005859
     61        1           0.000001864    0.000004419    0.000004845
     62        1          -0.000005263   -0.000003833   -0.000000181
     63        1           0.000003549   -0.000012699    0.000003152
     64        1          -0.000002200    0.000003096    0.000002994
     65        1          -0.000000395    0.000004819    0.000004690
     66        1           0.000000152   -0.000005076    0.000004474
     67        1          -0.000003136   -0.000004361   -0.000001087
     68        1           0.000000206   -0.000003608   -0.000000350
     69        1           0.000014566   -0.000002995   -0.000010330
     70        1          -0.000001113    0.000002063   -0.000000553
     71        1           0.000000120   -0.000000742   -0.000002878
     72        1          -0.000002938    0.000012996   -0.000003840
     73        1           0.000000117    0.000007264    0.000001492
     74        1           0.000013800    0.000000761    0.000022353
     75        1           0.000005542    0.000009288    0.000008948
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000064321 RMS     0.000013494

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000066247 RMS     0.000013333
 Search for a local minimum.
 Step number  61 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   47   48   52   53   54
                                                     55   56   57   58   59
                                                     60   61
 DE= -1.10D-06 DEPred=-1.27D-06 R= 8.68D-01
 SS=  1.41D+00  RLast= 4.42D-02 DXNew= 5.0739D-01 1.3250D-01
 Trust test= 8.68D-01 RLast= 4.42D-02 DXMaxT set to 3.02D-01
     Eigenvalues ---    0.00037   0.00119   0.00202   0.00228   0.00256
     Eigenvalues ---    0.00350   0.00395   0.00472   0.00474   0.00515
     Eigenvalues ---    0.00571   0.00647   0.00883   0.01010   0.01144
     Eigenvalues ---    0.01315   0.01449   0.01547   0.01584   0.01632
     Eigenvalues ---    0.01739   0.01818   0.01875   0.01950   0.02020
     Eigenvalues ---    0.02102   0.02134   0.02154   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02158   0.02164   0.02168
     Eigenvalues ---    0.02178   0.02197   0.02216   0.02258   0.02278
     Eigenvalues ---    0.02291   0.02392   0.02410   0.02854   0.03143
     Eigenvalues ---    0.03683   0.03710   0.03787   0.03831   0.04037
     Eigenvalues ---    0.04366   0.04664   0.04852   0.04894   0.04965
     Eigenvalues ---    0.05030   0.05200   0.05346   0.05555   0.05619
     Eigenvalues ---    0.05655   0.05672   0.05693   0.05725   0.05767
     Eigenvalues ---    0.06371   0.07107   0.07501   0.08203   0.08220
     Eigenvalues ---    0.08407   0.08521   0.08612   0.09332   0.09548
     Eigenvalues ---    0.09876   0.10194   0.10660   0.10848   0.11066
     Eigenvalues ---    0.12090   0.12143   0.12289   0.12357   0.12632
     Eigenvalues ---    0.12994   0.13810   0.15416   0.15772   0.15821
     Eigenvalues ---    0.15956   0.15988   0.15992   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16004   0.16005
     Eigenvalues ---    0.16008   0.16030   0.16047   0.16069   0.16159
     Eigenvalues ---    0.16464   0.16616   0.17883   0.18368   0.18925
     Eigenvalues ---    0.20063   0.20923   0.21415   0.21897   0.21982
     Eigenvalues ---    0.22032   0.22108   0.22254   0.22431   0.22528
     Eigenvalues ---    0.22817   0.23157   0.23357   0.23528   0.23567
     Eigenvalues ---    0.23765   0.23828   0.24606   0.24753   0.24886
     Eigenvalues ---    0.25136   0.25318   0.25412   0.26030   0.26501
     Eigenvalues ---    0.26693   0.27709   0.28329   0.29195   0.29540
     Eigenvalues ---    0.29639   0.29841   0.30203   0.30378   0.30580
     Eigenvalues ---    0.31982   0.32414   0.33034   0.33179   0.33834
     Eigenvalues ---    0.33848   0.33935   0.33957   0.34031   0.34107
     Eigenvalues ---    0.34130   0.34164   0.34203   0.34249   0.34254
     Eigenvalues ---    0.34267   0.34272   0.34284   0.34286   0.34345
     Eigenvalues ---    0.34511   0.34538   0.34774   0.35142   0.35174
     Eigenvalues ---    0.35190   0.35220   0.35270   0.35274   0.35278
     Eigenvalues ---    0.35316   0.35331   0.35557   0.35624   0.36097
     Eigenvalues ---    0.36332   0.36721   0.38025   0.39477   0.40604
     Eigenvalues ---    0.41489   0.42301   0.42775   0.42917   0.43341
     Eigenvalues ---    0.44573   0.45207   0.45748   0.45907   0.46109
     Eigenvalues ---    0.46403   0.46493   0.46545   0.46666   0.47532
     Eigenvalues ---    0.47926   0.48411   0.50043   0.51206   0.51652
     Eigenvalues ---    0.52408   0.52675   0.53351   0.53810   0.54919
     Eigenvalues ---    0.57276   0.62856   0.67412   0.71106   0.80142
     Eigenvalues ---    0.87059   0.95075   0.98729   1.438381000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    61   60   59   58   57
 RFO step:  Lambda=-1.52404940D-07.
 DIIS coeffs:      1.43293     -0.42520     -0.02717     -0.16897      0.18840
 Iteration  1 RMS(Cart)=  0.00190837 RMS(Int)=  0.00000111
 Iteration  2 RMS(Cart)=  0.00000181 RMS(Int)=  0.00000036
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000036
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64440   0.00003   0.00001   0.00005   0.00006   2.64446
    R2        2.67053   0.00007   0.00004   0.00010   0.00014   2.67067
    R3        3.03267  -0.00001   0.00000  -0.00004  -0.00004   3.03263
    R4        3.30800   0.00001   0.00005  -0.00005  -0.00001   3.30799
    R5        2.59501  -0.00001   0.00000  -0.00002  -0.00002   2.59499
    R6        2.59408   0.00001  -0.00003   0.00002  -0.00001   2.59408
    R7        2.59721   0.00000   0.00002  -0.00001   0.00001   2.59722
    R8        2.72389   0.00003   0.00005   0.00000   0.00005   2.72394
    R9        2.60265   0.00002   0.00001   0.00001   0.00002   2.60267
   R10        2.58920   0.00002  -0.00003   0.00011   0.00008   2.58928
   R11        1.84162  -0.00001   0.00000   0.00001   0.00001   1.84163
   R12        2.33172   0.00001   0.00000   0.00001   0.00001   2.33173
   R13        2.66917   0.00000   0.00005  -0.00003   0.00001   2.66918
   R14        1.88441   0.00000   0.00000  -0.00002  -0.00003   1.88439
   R15        2.56249   0.00000  -0.00004   0.00000  -0.00005   2.56244
   R16        2.53048   0.00002   0.00004   0.00003   0.00006   2.53054
   R17        2.88846  -0.00001  -0.00007   0.00012   0.00004   2.88850
   R18        2.90419  -0.00002   0.00002  -0.00005  -0.00003   2.90417
   R19        2.90251   0.00003   0.00000   0.00013   0.00013   2.90265
   R20        2.81807   0.00001  -0.00001   0.00005   0.00005   2.81811
   R21        2.12699   0.00000   0.00000   0.00001   0.00001   2.12700
   R22        2.12135   0.00000   0.00002   0.00000   0.00002   2.12138
   R23        2.86295  -0.00002  -0.00003  -0.00004  -0.00008   2.86287
   R24        2.12364   0.00000   0.00001  -0.00001   0.00000   2.12365
   R25        2.11994   0.00000   0.00002  -0.00001   0.00001   2.11995
   R26        2.86048   0.00002   0.00002   0.00006   0.00008   2.86056
   R27        2.11950   0.00000   0.00001   0.00002   0.00003   2.11952
   R28        2.12040  -0.00001   0.00001  -0.00003  -0.00002   2.12038
   R29        2.56406   0.00001   0.00000  -0.00003  -0.00003   2.56403
   R30        2.83254   0.00001   0.00004  -0.00003   0.00001   2.83254
   R31        2.77885   0.00003   0.00000   0.00010   0.00010   2.77895
   R32        2.81572  -0.00001   0.00004  -0.00008  -0.00004   2.81569
   R33        2.12154   0.00000   0.00006  -0.00002   0.00004   2.12157
   R34        2.12486   0.00001  -0.00001   0.00003   0.00002   2.12488
   R35        2.88618   0.00001  -0.00010   0.00006  -0.00004   2.88614
   R36        2.83996   0.00000   0.00000  -0.00005  -0.00005   2.83991
   R37        2.14351   0.00001   0.00001   0.00003   0.00004   2.14354
   R38        2.84871   0.00000  -0.00001  -0.00001  -0.00001   2.84870
   R39        2.12230   0.00000   0.00000   0.00001   0.00001   2.12231
   R40        2.11953   0.00000   0.00000   0.00001   0.00001   2.11954
   R41        2.84819   0.00000   0.00000  -0.00001  -0.00001   2.84818
   R42        2.12101   0.00000   0.00004  -0.00002   0.00002   2.12103
   R43        2.12008   0.00000   0.00002   0.00000   0.00002   2.12010
   R44        2.63917  -0.00001  -0.00002  -0.00002  -0.00003   2.63914
   R45        2.64451   0.00000  -0.00002   0.00001  -0.00001   2.64450
   R46        2.64263   0.00001   0.00005   0.00000   0.00005   2.64268
   R47        2.64757  -0.00001  -0.00002  -0.00003  -0.00006   2.64751
   R48        2.11065   0.00000   0.00000   0.00000   0.00001   2.11066
   R49        2.11039   0.00000   0.00000   0.00000   0.00001   2.11040
   R50        2.11068   0.00000   0.00000   0.00000   0.00001   2.11069
   R51        2.11053   0.00000  -0.00001   0.00000   0.00000   2.11053
   R52        2.11041   0.00000   0.00001   0.00000   0.00001   2.11042
   R53        2.11095   0.00000  -0.00001   0.00001   0.00000   2.11096
   R54        2.66215   0.00001   0.00006  -0.00002   0.00004   2.66219
   R55        2.08676  -0.00001   0.00000   0.00000   0.00000   2.08676
   R56        2.63396  -0.00001  -0.00001  -0.00001  -0.00003   2.63394
   R57        2.08095   0.00000   0.00000   0.00001   0.00001   2.08096
   R58        2.63567  -0.00002   0.00000  -0.00004  -0.00004   2.63563
   R59        2.08050   0.00000   0.00000   0.00000   0.00000   2.08050
   R60        2.63251   0.00000   0.00002   0.00001   0.00002   2.63253
   R61        2.07969   0.00000   0.00000   0.00000   0.00000   2.07970
   R62        2.66505   0.00000  -0.00002  -0.00001  -0.00003   2.66502
   R63        2.62991  -0.00001   0.00002   0.00000   0.00002   2.62993
   R64        2.08031   0.00000   0.00000   0.00000   0.00000   2.08031
   R65        2.07922   0.00000   0.00001   0.00000   0.00001   2.07923
   R66        2.63419   0.00000   0.00001   0.00000   0.00001   2.63420
   R67        2.08170   0.00002  -0.00001   0.00003   0.00002   2.08172
   R68        2.63707  -0.00001  -0.00002  -0.00001  -0.00003   2.63704
   R69        2.07890   0.00000   0.00001   0.00000   0.00000   2.07891
   R70        2.07825   0.00000   0.00000   0.00000   0.00000   2.07825
   R71        2.65177   0.00002   0.00007   0.00000   0.00007   2.65183
   R72        2.64598   0.00000  -0.00005  -0.00004  -0.00008   2.64590
   R73        2.08448   0.00000   0.00001   0.00000   0.00001   2.08448
   R74        2.63176   0.00003   0.00010   0.00001   0.00010   2.63186
   R75        2.08356  -0.00001   0.00000  -0.00003  -0.00003   2.08354
   R76        2.67100   0.00000  -0.00009   0.00001  -0.00008   2.67092
   R77        2.87672   0.00002   0.00002   0.00002   0.00005   2.87676
   R78        2.09258   0.00001   0.00000   0.00001   0.00002   2.09260
    A1        2.02287   0.00000   0.00003   0.00000   0.00003   2.02290
    A2        1.93130   0.00001  -0.00002   0.00004   0.00003   1.93133
    A3        1.87904   0.00000  -0.00017   0.00006  -0.00011   1.87893
    A4        1.97547   0.00000   0.00000  -0.00004  -0.00004   1.97543
    A5        1.84342   0.00001   0.00006  -0.00005   0.00001   1.84344
    A6        1.79151  -0.00003   0.00010  -0.00002   0.00008   1.79159
    A7        2.07643   0.00000  -0.00003   0.00001  -0.00001   2.07642
    A8        1.89720  -0.00002  -0.00010  -0.00003  -0.00013   1.89707
    A9        2.19045   0.00000  -0.00005  -0.00008  -0.00014   2.19031
   A10        2.11166   0.00000   0.00003   0.00010   0.00013   2.11179
   A11        1.97309   0.00000  -0.00003   0.00001  -0.00002   1.97307
   A12        2.06417   0.00002   0.00002   0.00000   0.00002   2.06418
   A13        1.95604   0.00000  -0.00003  -0.00002  -0.00004   1.95600
   A14        1.86113   0.00002   0.00005  -0.00011  -0.00006   1.86106
   A15        1.83401  -0.00001   0.00005   0.00001   0.00006   1.83407
   A16        1.94614  -0.00003   0.00002  -0.00003  -0.00001   1.94612
   A17        1.92695   0.00002  -0.00005   0.00017   0.00011   1.92706
   A18        1.93574   0.00000  -0.00003  -0.00003  -0.00005   1.93568
   A19        1.97192   0.00000   0.00000  -0.00001   0.00000   1.97192
   A20        1.91555   0.00001  -0.00001   0.00007   0.00006   1.91562
   A21        1.89998  -0.00001  -0.00001   0.00006   0.00004   1.90002
   A22        1.87753   0.00000   0.00006  -0.00007  -0.00001   1.87752
   A23        1.92327   0.00000  -0.00001  -0.00001  -0.00002   1.92325
   A24        1.87304   0.00000  -0.00003  -0.00005  -0.00008   1.87296
   A25        1.99317  -0.00004  -0.00001   0.00000  -0.00001   1.99316
   A26        1.87955   0.00001   0.00000  -0.00003  -0.00003   1.87953
   A27        1.89204   0.00001  -0.00006   0.00000  -0.00006   1.89197
   A28        1.90728   0.00002   0.00009   0.00001   0.00010   1.90738
   A29        1.91504   0.00001  -0.00001   0.00000   0.00000   1.91504
   A30        1.87281   0.00000  -0.00001   0.00001   0.00000   1.87281
   A31        1.98589   0.00002  -0.00002   0.00009   0.00007   1.98597
   A32        1.88293   0.00000   0.00001   0.00003   0.00004   1.88297
   A33        1.88940   0.00000   0.00003  -0.00003   0.00000   1.88940
   A34        1.91587   0.00000  -0.00003   0.00005   0.00002   1.91588
   A35        1.89918  -0.00001   0.00003  -0.00010  -0.00007   1.89911
   A36        1.88818   0.00000  -0.00001  -0.00005  -0.00007   1.88811
   A37        2.03602  -0.00005  -0.00005  -0.00008  -0.00013   2.03588
   A38        2.11191   0.00003   0.00009   0.00004   0.00013   2.11204
   A39        2.13195   0.00001  -0.00002   0.00002   0.00000   2.13195
   A40        2.20526   0.00005   0.00008  -0.00001   0.00007   2.20534
   A41        2.05988  -0.00001  -0.00002   0.00001  -0.00001   2.05988
   A42        2.01783  -0.00003  -0.00006  -0.00001  -0.00007   2.01777
   A43        1.94608   0.00005   0.00015   0.00005   0.00020   1.94628
   A44        1.91793  -0.00002  -0.00008  -0.00002  -0.00009   1.91784
   A45        1.91816  -0.00001   0.00003   0.00000   0.00004   1.91820
   A46        1.91873  -0.00002  -0.00006  -0.00003  -0.00008   1.91864
   A47        1.89004  -0.00001  -0.00001  -0.00005  -0.00006   1.88998
   A48        1.87120   0.00001  -0.00005   0.00004  -0.00001   1.87120
   A49        1.96612  -0.00001   0.00014  -0.00007   0.00007   1.96619
   A50        1.93030   0.00003  -0.00007   0.00003  -0.00004   1.93026
   A51        1.87412   0.00000  -0.00004   0.00004   0.00000   1.87412
   A52        1.94301   0.00000  -0.00001  -0.00002  -0.00003   1.94297
   A53        1.86705   0.00000   0.00001   0.00002   0.00003   1.86708
   A54        1.87863  -0.00002  -0.00003   0.00000  -0.00003   1.87861
   A55        1.93729   0.00000   0.00001   0.00002   0.00002   1.93731
   A56        1.90685   0.00000  -0.00001  -0.00002  -0.00004   1.90681
   A57        1.92162   0.00001  -0.00004   0.00009   0.00005   1.92166
   A58        1.91692   0.00000   0.00001  -0.00001  -0.00001   1.91692
   A59        1.91093   0.00000   0.00003  -0.00001   0.00002   1.91095
   A60        1.86899   0.00000   0.00001  -0.00006  -0.00005   1.86894
   A61        1.94562   0.00001  -0.00005   0.00003  -0.00002   1.94560
   A62        2.11371   0.00000   0.00001   0.00000   0.00002   2.11373
   A63        2.22291  -0.00001   0.00003  -0.00003   0.00000   2.22291
   A64        1.95064   0.00000   0.00004   0.00002   0.00006   1.95070
   A65        1.89413   0.00000  -0.00004   0.00005   0.00000   1.89414
   A66        1.91842   0.00000   0.00010  -0.00007   0.00003   1.91845
   A67        1.90968   0.00000   0.00001  -0.00003  -0.00001   1.90967
   A68        1.91530   0.00000  -0.00007   0.00003  -0.00004   1.91526
   A69        1.87393   0.00000  -0.00004   0.00000  -0.00004   1.87389
   A70        2.10355   0.00004  -0.00006  -0.00001  -0.00007   2.10348
   A71        2.09384  -0.00004   0.00003   0.00001   0.00004   2.09388
   A72        2.08579   0.00000   0.00003   0.00000   0.00003   2.08581
   A73        2.10736  -0.00004  -0.00015  -0.00006  -0.00021   2.10715
   A74        2.09518   0.00004   0.00017   0.00007   0.00024   2.09542
   A75        2.08041   0.00000  -0.00002  -0.00001  -0.00003   2.08038
   A76        1.93475   0.00000  -0.00001   0.00001   0.00001   1.93475
   A77        1.92217   0.00000  -0.00001   0.00002   0.00001   1.92217
   A78        1.93204   0.00000  -0.00001   0.00001   0.00000   1.93204
   A79        1.89227   0.00000   0.00000  -0.00001  -0.00001   1.89226
   A80        1.89007   0.00000   0.00001  -0.00002   0.00000   1.89007
   A81        1.89136   0.00000   0.00001  -0.00001   0.00000   1.89136
   A82        1.93147   0.00000  -0.00003   0.00003  -0.00001   1.93146
   A83        1.92084   0.00000  -0.00003   0.00000  -0.00003   1.92081
   A84        1.93497   0.00000   0.00001   0.00003   0.00004   1.93501
   A85        1.89444   0.00000   0.00000  -0.00002  -0.00002   1.89442
   A86        1.88796   0.00000   0.00006  -0.00003   0.00003   1.88799
   A87        1.89306   0.00000   0.00000  -0.00001  -0.00001   1.89305
   A88        2.10517  -0.00001  -0.00002   0.00000  -0.00002   2.10515
   A89        2.07728   0.00001  -0.00002   0.00002   0.00000   2.07728
   A90        2.10035   0.00000   0.00003  -0.00002   0.00001   2.10036
   A91        2.09558   0.00001  -0.00001   0.00000   0.00000   2.09558
   A92        2.09458  -0.00001  -0.00004   0.00001  -0.00003   2.09455
   A93        2.09302   0.00000   0.00005  -0.00002   0.00004   2.09306
   A94        2.10119   0.00001   0.00002   0.00001   0.00003   2.10122
   A95        2.09287  -0.00001  -0.00001  -0.00001  -0.00002   2.09285
   A96        2.08912   0.00000  -0.00001   0.00000  -0.00001   2.08912
   A97        2.10055   0.00000   0.00000   0.00001   0.00000   2.10055
   A98        2.08792   0.00001   0.00004   0.00002   0.00006   2.08798
   A99        2.09472  -0.00001  -0.00003  -0.00003  -0.00006   2.09465
   A100       2.09556   0.00001  -0.00004   0.00001  -0.00003   2.09553
   A101       2.10699  -0.00002   0.00004  -0.00003   0.00002   2.10700
   A102       2.08062   0.00000  -0.00001   0.00002   0.00001   2.08063
   A103       2.10984   0.00000   0.00001  -0.00001   0.00000   2.10984
   A104       2.08927   0.00000   0.00003  -0.00001   0.00001   2.08928
   A105       2.08404   0.00000  -0.00003   0.00002  -0.00001   2.08402
   A106       2.08756   0.00000   0.00000   0.00000   0.00000   2.08757
   A107       2.10503   0.00000   0.00002  -0.00001   0.00001   2.10504
   A108       2.09059   0.00000  -0.00002   0.00001  -0.00001   2.09058
   A109       2.09664   0.00000  -0.00002   0.00000  -0.00002   2.09662
   A110       2.09336   0.00000  -0.00004   0.00000  -0.00004   2.09331
   A111       2.09319   0.00001   0.00006   0.00000   0.00006   2.09325
   A112       2.09694   0.00000   0.00002   0.00000   0.00002   2.09696
   A113       2.09222   0.00000  -0.00002  -0.00001  -0.00003   2.09219
   A114       2.09403   0.00000   0.00000   0.00001   0.00001   2.09404
   A115       2.09064   0.00000   0.00000  -0.00001  -0.00001   2.09064
   A116       2.09600   0.00000   0.00000  -0.00001   0.00000   2.09600
   A117       2.09654   0.00000   0.00000   0.00001   0.00001   2.09655
   A118       2.04538  -0.00004  -0.00006  -0.00005  -0.00011   2.04527
   A119       2.10028   0.00005   0.00006   0.00005   0.00011   2.10039
   A120       2.13732  -0.00001   0.00001  -0.00001   0.00000   2.13732
   A121       2.07954   0.00000  -0.00002   0.00001  -0.00001   2.07953
   A122       2.09775  -0.00001  -0.00003  -0.00006  -0.00009   2.09766
   A123       2.10587   0.00001   0.00005   0.00005   0.00010   2.10597
   A124       2.06632   0.00001  -0.00001   0.00001   0.00001   2.06633
   A125       2.10967   0.00001   0.00014   0.00004   0.00018   2.10984
   A126       2.10712  -0.00002  -0.00013  -0.00006  -0.00019   2.10693
   A127       2.07664  -0.00001   0.00002  -0.00001   0.00001   2.07664
   A128       2.10462  -0.00006  -0.00022  -0.00012  -0.00034   2.10429
   A129       2.10193   0.00007   0.00020   0.00013   0.00033   2.10226
   A130       2.14238  -0.00001  -0.00001  -0.00001  -0.00002   2.14236
   A131       2.03374  -0.00001  -0.00005  -0.00001  -0.00007   2.03367
   A132       2.10706   0.00001   0.00007   0.00002   0.00009   2.10714
   A133       1.82264  -0.00001   0.00000   0.00000   0.00001   1.82265
   A134       1.82097   0.00000  -0.00006  -0.00003  -0.00009   1.82088
   A135       1.99106  -0.00002   0.00000  -0.00006  -0.00006   1.99100
   A136       1.82306  -0.00002   0.00005  -0.00001   0.00003   1.82309
   A137       1.99778   0.00006   0.00007   0.00012   0.00019   1.99797
   A138       1.98839  -0.00001  -0.00007  -0.00002  -0.00009   1.98830
    D1        2.61998   0.00002  -0.00025   0.00074   0.00049   2.62046
    D2       -0.66679   0.00001  -0.00065   0.00095   0.00030  -0.66649
    D3        0.31588   0.00001  -0.00027   0.00073   0.00045   0.31633
    D4       -2.97088  -0.00001  -0.00067   0.00094   0.00026  -2.97062
    D5       -1.66241   0.00001  -0.00040   0.00081   0.00041  -1.66200
    D6        1.33401  -0.00001  -0.00080   0.00102   0.00022   1.33423
    D7        1.14600   0.00000   0.00069  -0.00020   0.00049   1.14649
    D8       -1.97432  -0.00001   0.00074  -0.00028   0.00046  -1.97386
    D9       -2.96591   0.00001   0.00067  -0.00020   0.00048  -2.96544
   D10        0.19695   0.00001   0.00072  -0.00027   0.00045   0.19740
   D11       -0.89250   0.00001   0.00074  -0.00027   0.00047  -0.89203
   D12        2.27036   0.00000   0.00079  -0.00034   0.00044   2.27080
   D13       -0.71553   0.00001  -0.00002  -0.00005  -0.00007  -0.71560
   D14        1.41861  -0.00002   0.00002  -0.00017  -0.00016   1.41846
   D15       -2.80870  -0.00001   0.00003  -0.00025  -0.00022  -2.80892
   D16       -2.88629  -0.00001  -0.00016   0.00026   0.00010  -2.88619
   D17        0.29861  -0.00001  -0.00010   0.00029   0.00019   0.29879
   D18       -0.73818  -0.00002  -0.00002  -0.00201  -0.00204  -0.74021
   D19        2.48892  -0.00001  -0.00024  -0.00176  -0.00200   2.48692
   D20       -0.90139  -0.00003  -0.00023  -0.00045  -0.00068  -0.90208
   D21        2.24737  -0.00003  -0.00012  -0.00056  -0.00068   2.24669
   D22        2.37538  -0.00001   0.00014  -0.00066  -0.00052   2.37487
   D23       -0.75904  -0.00002   0.00024  -0.00076  -0.00051  -0.75956
   D24       -3.11612  -0.00001   0.00008   0.00003   0.00010  -3.11602
   D25        0.00371   0.00000   0.00003   0.00011   0.00013   0.00385
   D26       -0.00519   0.00000  -0.00012  -0.00005  -0.00017  -0.00537
   D27       -3.14100   0.00000  -0.00014   0.00005  -0.00010  -3.14110
   D28        0.72913   0.00000   0.00012  -0.00001   0.00011   0.72924
   D29       -1.36617   0.00000   0.00004   0.00003   0.00007  -1.36610
   D30        2.87172   0.00000   0.00010   0.00001   0.00011   2.87183
   D31       -1.35583   0.00000   0.00006   0.00016   0.00023  -1.35560
   D32        2.83206  -0.00001  -0.00001   0.00020   0.00019   2.83225
   D33        0.78677  -0.00001   0.00004   0.00019   0.00023   0.78699
   D34        2.76716   0.00000   0.00013   0.00010   0.00022   2.76739
   D35        0.67186   0.00000   0.00005   0.00014   0.00019   0.67205
   D36       -1.37343   0.00000   0.00011   0.00012   0.00023  -1.37320
   D37        2.87815   0.00001   0.00098  -0.00024   0.00074   2.87889
   D38        0.75665   0.00001   0.00087  -0.00024   0.00063   0.75728
   D39       -1.26439   0.00000   0.00092  -0.00024   0.00068  -1.26371
   D40       -1.26466   0.00000   0.00099  -0.00036   0.00064  -1.26403
   D41        2.89701   0.00000   0.00088  -0.00035   0.00053   2.89754
   D42        0.87598  -0.00001   0.00093  -0.00035   0.00058   0.87656
   D43        0.89055   0.00001   0.00091  -0.00018   0.00073   0.89128
   D44       -1.23096   0.00000   0.00080  -0.00018   0.00062  -1.23033
   D45        3.03119   0.00000   0.00085  -0.00018   0.00067   3.03187
   D46        0.80910  -0.00001  -0.00025  -0.00053  -0.00078   0.80832
   D47        2.93924   0.00000  -0.00030  -0.00038  -0.00068   2.93856
   D48       -1.30443  -0.00001  -0.00030  -0.00044  -0.00074  -1.30517
   D49       -1.30329  -0.00001  -0.00022  -0.00061  -0.00082  -1.30411
   D50        0.82686  -0.00001  -0.00027  -0.00045  -0.00072   0.82613
   D51        2.86637  -0.00001  -0.00027  -0.00051  -0.00078   2.86558
   D52        2.81371   0.00001  -0.00018  -0.00067  -0.00085   2.81286
   D53       -1.33934   0.00002  -0.00023  -0.00052  -0.00075  -1.34008
   D54        0.70017   0.00001  -0.00023  -0.00058  -0.00080   0.69937
   D55        2.86141  -0.00001  -0.00032   0.00008  -0.00024   2.86116
   D56       -0.36675  -0.00001  -0.00010  -0.00018  -0.00027  -0.36702
   D57       -1.30482   0.00000  -0.00029   0.00012  -0.00017  -1.30499
   D58        1.75021   0.00000  -0.00006  -0.00013  -0.00020   1.75001
   D59        0.73184   0.00000  -0.00030   0.00002  -0.00028   0.73156
   D60       -2.49632  -0.00001  -0.00007  -0.00024  -0.00031  -2.49663
   D61       -3.03333  -0.00001   0.00086  -0.00032   0.00054  -3.03279
   D62        1.11783  -0.00001   0.00088  -0.00031   0.00057   1.11840
   D63       -0.93734  -0.00001   0.00096  -0.00035   0.00062  -0.93672
   D64       -0.92718  -0.00001   0.00092  -0.00035   0.00057  -0.92661
   D65       -3.05920  -0.00001   0.00094  -0.00033   0.00060  -3.05860
   D66        1.16881   0.00000   0.00102  -0.00037   0.00065   1.16946
   D67        1.12180   0.00000   0.00095  -0.00032   0.00063   1.12243
   D68       -1.01023   0.00000   0.00098  -0.00031   0.00067  -1.00956
   D69       -3.06540   0.00001   0.00106  -0.00035   0.00071  -3.06469
   D70       -3.13040   0.00000  -0.00076  -0.00070  -0.00146  -3.13186
   D71       -1.01393   0.00000  -0.00076  -0.00072  -0.00148  -1.01541
   D72        1.03398   0.00000  -0.00078  -0.00076  -0.00154   1.03244
   D73        1.04095  -0.00001  -0.00073  -0.00085  -0.00158   1.03938
   D74       -3.12576  -0.00001  -0.00073  -0.00087  -0.00159  -3.12736
   D75       -1.07785  -0.00001  -0.00075  -0.00090  -0.00165  -1.07950
   D76       -1.02233   0.00000  -0.00072  -0.00075  -0.00147  -1.02380
   D77        1.09413   0.00000  -0.00071  -0.00077  -0.00148   1.09265
   D78       -3.14114   0.00000  -0.00073  -0.00081  -0.00154   3.14051
   D79       -0.12603   0.00000   0.00017   0.00011   0.00028  -0.12575
   D80        2.99268   0.00000   0.00020   0.00012   0.00033   2.99301
   D81        3.10583   0.00001  -0.00006   0.00039   0.00033   3.10616
   D82       -0.05864   0.00001  -0.00003   0.00040   0.00037  -0.05827
   D83        0.99241  -0.00002  -0.00028  -0.00030  -0.00058   0.99183
   D84       -1.19444  -0.00003  -0.00032  -0.00024  -0.00055  -1.19499
   D85        3.04354  -0.00002  -0.00021  -0.00029  -0.00050   3.04305
   D86       -2.12679  -0.00001  -0.00031  -0.00031  -0.00062  -2.12740
   D87        1.96955  -0.00003  -0.00035  -0.00025  -0.00059   1.96895
   D88       -0.07565  -0.00002  -0.00025  -0.00029  -0.00054  -0.07619
   D89        0.11689   0.00000   0.00012  -0.00045  -0.00033   0.11656
   D90       -2.97400   0.00000   0.00019  -0.00042  -0.00023  -2.97423
   D91       -3.04514  -0.00001   0.00015  -0.00044  -0.00029  -3.04543
   D92        0.14716   0.00000   0.00022  -0.00041  -0.00019   0.14697
   D93       -1.96970  -0.00001  -0.00178  -0.00125  -0.00302  -1.97272
   D94        1.19551   0.00000  -0.00160  -0.00113  -0.00273   1.19278
   D95        0.16187  -0.00001  -0.00181  -0.00125  -0.00307   0.15881
   D96       -2.95611  -0.00001  -0.00163  -0.00114  -0.00277  -2.95888
   D97        2.20101  -0.00002  -0.00191  -0.00125  -0.00316   2.19785
   D98       -0.91697  -0.00001  -0.00172  -0.00114  -0.00286  -0.91983
   D99        1.30793  -0.00001   0.00018  -0.00035  -0.00018   1.30775
   D100      -2.86777  -0.00001   0.00019  -0.00034  -0.00015  -2.86793
   D101      -0.82317  -0.00001   0.00017  -0.00035  -0.00018  -0.82336
   D102      -2.79534   0.00002   0.00018  -0.00038  -0.00020  -2.79554
   D103      -0.68785   0.00002   0.00020  -0.00037  -0.00018  -0.68803
   D104       1.35675   0.00002   0.00017  -0.00038  -0.00021   1.35654
   D105      -0.74738   0.00000   0.00014  -0.00038  -0.00023  -0.74762
   D106       1.36011  -0.00001   0.00016  -0.00037  -0.00021   1.35989
   D107      -2.87848   0.00000   0.00014  -0.00038  -0.00024  -2.87872
   D108       1.33985   0.00000  -0.00017   0.00029   0.00012   1.33997
   D109      -1.79594  -0.00001  -0.00018   0.00027   0.00009  -1.79585
   D110      -0.86000  -0.00001  -0.00030   0.00038   0.00008  -0.85992
   D111       2.28739  -0.00002  -0.00031   0.00036   0.00005   2.28744
   D112      -2.90092   0.00000  -0.00029   0.00037   0.00008  -2.90083
   D113       0.24648  -0.00001  -0.00029   0.00034   0.00005   0.24653
   D114      -1.04314   0.00000  -0.00024  -0.00025  -0.00049  -1.04363
   D115      -3.13725   0.00000  -0.00024  -0.00025  -0.00049  -3.13774
   D116       1.05469   0.00000  -0.00024  -0.00026  -0.00049   1.05420
   D117       3.12951   0.00000  -0.00023  -0.00022  -0.00046   3.12905
   D118       1.03540   0.00000  -0.00023  -0.00023  -0.00045   1.03495
   D119      -1.05584   0.00000  -0.00023  -0.00023  -0.00046  -1.05630
   D120       1.08192   0.00000  -0.00027  -0.00013  -0.00040   1.08152
   D121      -1.01219   0.00000  -0.00027  -0.00014  -0.00040  -1.01259
   D122      -3.10343   0.00000  -0.00027  -0.00014  -0.00041  -3.10384
   D123      -1.00520  -0.00001  -0.00089  -0.00106  -0.00194  -1.00714
   D124      -3.09905   0.00000  -0.00085  -0.00105  -0.00189  -3.10094
   D125       1.08975   0.00000  -0.00083  -0.00105  -0.00188   1.08787
   D126      -3.10360  -0.00001  -0.00087  -0.00111  -0.00198  -3.10558
   D127       1.08573  -0.00001  -0.00083  -0.00110  -0.00193   1.08380
   D128      -1.00865  -0.00001  -0.00081  -0.00111  -0.00192  -1.01057
   D129       1.12769   0.00000  -0.00078  -0.00111  -0.00189   1.12580
   D130      -0.96616   0.00000  -0.00074  -0.00110  -0.00184  -0.96801
   D131      -3.06055   0.00000  -0.00072  -0.00111  -0.00183  -3.06238
   D132      -3.07900  -0.00002  -0.00001  -0.00022  -0.00022  -3.07922
   D133       0.03270  -0.00001   0.00000  -0.00031  -0.00031   0.03238
   D134       0.05682  -0.00001   0.00000  -0.00019  -0.00019   0.05663
   D135      -3.11467  -0.00001   0.00001  -0.00029  -0.00028  -3.11495
   D136       3.12360   0.00002  -0.00012   0.00014   0.00001   3.12362
   D137      -0.01609   0.00001  -0.00017   0.00012  -0.00005  -0.01613
   D138      -0.01225   0.00001  -0.00013   0.00012  -0.00002  -0.01227
   D139       3.13125   0.00000  -0.00017   0.00010  -0.00008   3.13117
   D140      -3.11453   0.00001   0.00025   0.00013   0.00038  -3.11414
   D141       0.02921   0.00001   0.00026   0.00018   0.00044   0.02965
   D142       0.00365   0.00000   0.00007   0.00002   0.00009   0.00374
   D143      -3.13580   0.00000   0.00008   0.00007   0.00015  -3.13565
   D144       3.11844  -0.00001  -0.00022  -0.00012  -0.00034   3.11810
   D145      -0.02292   0.00000  -0.00016  -0.00011  -0.00027  -0.02319
   D146       0.00010   0.00000  -0.00004   0.00000  -0.00004   0.00006
   D147      -3.14127   0.00000   0.00002   0.00000   0.00003  -3.14124
   D148       3.08368   0.00000   0.00023   0.00005   0.00028   3.08396
   D149      -0.06497   0.00000   0.00013   0.00015   0.00027  -0.06470
   D150      -0.02762   0.00000   0.00022   0.00014   0.00037  -0.02726
   D151       3.10691   0.00000   0.00012   0.00024   0.00036   3.10728
   D152      -0.02390   0.00000   0.00013   0.00001   0.00014  -0.02376
   D153       3.12762   0.00000   0.00019   0.00002   0.00021   3.12783
   D154       3.11579   0.00001   0.00017   0.00003   0.00020   3.11599
   D155      -0.01588   0.00001   0.00023   0.00004   0.00027  -0.01561
   D156      -0.00427   0.00000  -0.00003  -0.00002  -0.00006  -0.00432
   D157       3.13612  -0.00001  -0.00005   0.00001  -0.00005   3.13607
   D158       3.13519   0.00000  -0.00005  -0.00007  -0.00011   3.13507
   D159      -0.00761   0.00000  -0.00007  -0.00004  -0.00011  -0.00772
   D160      -0.00324   0.00000  -0.00002  -0.00001  -0.00004  -0.00328
   D161       3.13969   0.00000   0.00001  -0.00002  -0.00001   3.13968
   D162       3.13812   0.00000  -0.00009  -0.00002  -0.00011   3.13801
   D163      -0.00213   0.00000  -0.00005  -0.00003  -0.00008  -0.00221
   D164      -3.12008   0.00001  -0.00023   0.00008  -0.00015  -3.12023
   D165       0.02492   0.00000  -0.00032   0.00005  -0.00027   0.02466
   D166       0.02862   0.00001  -0.00013  -0.00002  -0.00014   0.02847
   D167      -3.10956   0.00000  -0.00021  -0.00005  -0.00026  -3.10983
   D168       0.01540  -0.00001   0.00000  -0.00006  -0.00006   0.01533
   D169      -3.12958   0.00000   0.00009  -0.00003   0.00006  -3.12953
   D170      -3.13609  -0.00001  -0.00006  -0.00007  -0.00013  -3.13622
   D171       0.00212   0.00000   0.00003  -0.00004  -0.00001   0.00210
   D172       0.00110   0.00000  -0.00003   0.00000  -0.00003   0.00107
   D173      -3.14103   0.00000  -0.00007   0.00001  -0.00007  -3.14110
   D174      -3.13929   0.00000  -0.00001  -0.00003  -0.00004  -3.13933
   D175       0.00176   0.00000  -0.00005  -0.00002  -0.00008   0.00168
   D176       0.00264   0.00000   0.00006   0.00001   0.00007   0.00272
   D177      -3.13841   0.00000   0.00010   0.00001   0.00012  -3.13829
   D178      -3.14029   0.00000   0.00002   0.00002   0.00005  -3.14024
   D179       0.00184   0.00000   0.00007   0.00002   0.00009   0.00193
   D180       3.11856   0.00001  -0.00001   0.00007   0.00007   3.11863
   D181      -0.02999   0.00000   0.00005   0.00000   0.00006  -0.02993
   D182      -0.00061   0.00000   0.00005  -0.00001   0.00004  -0.00057
   D183       3.13403   0.00000   0.00011  -0.00008   0.00003   3.13405
   D184      -0.00109   0.00000  -0.00002  -0.00015  -0.00017  -0.00126
   D185       3.12705  -0.00001  -0.00008  -0.00028  -0.00036   3.12669
   D186      -3.13569   0.00000  -0.00008  -0.00008  -0.00016  -3.13585
   D187      -0.00755   0.00000  -0.00014  -0.00021  -0.00034  -0.00790
   D188      -0.00027   0.00000  -0.00007   0.00020   0.00013  -0.00014
   D189       3.14075   0.00000  -0.00011   0.00031   0.00020   3.14095
   D190      -3.12843   0.00001  -0.00002   0.00033   0.00031  -3.12812
   D191       0.01259   0.00001  -0.00006   0.00044   0.00038   0.01297
   D192       0.00355   0.00000   0.00015  -0.00011   0.00004   0.00359
   D193       3.13912   0.00000   0.00017  -0.00021  -0.00004   3.13908
   D194      -3.13748   0.00000   0.00019  -0.00022  -0.00002  -3.13750
   D195      -0.00190   0.00000   0.00021  -0.00032  -0.00010  -0.00201
   D196       1.45291  -0.00002  -0.00163   0.00129  -0.00034   1.45257
   D197      -2.73220   0.00000  -0.00157   0.00134  -0.00023  -2.73243
   D198      -0.63566   0.00001  -0.00150   0.00140  -0.00010  -0.63576
   D199      -1.68927  -0.00001  -0.00168   0.00140  -0.00027  -1.68954
   D200       0.40881   0.00000  -0.00162   0.00145  -0.00016   0.40865
   D201       2.50536   0.00001  -0.00155   0.00151  -0.00004   2.50532
         Item               Value     Threshold  Converged?
 Maximum Force            0.000066     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.013555     0.001800     NO 
 RMS     Displacement     0.001909     0.001200     NO 
 Predicted change in Energy=-2.954152D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.629764   -2.730238   -1.383805
      2          9           0       -7.057552    1.177365   -1.095926
      3          9           0       -6.962945    0.511903    0.967517
      4          9           0       -5.820412    2.245481    0.331457
      5          8           0        4.284613    1.353414    0.491886
      6          8           0        2.316742   -1.652890   -1.662226
      7          8           0        4.899014   -0.046790    2.016875
      8          8           0       -2.119741   -3.629997   -2.337035
      9          8           0       -0.543065   -1.925838   -1.795296
     10          7           0       -1.372095   -3.472512    0.015488
     11          7           0       -4.012659   -2.123569   -0.371056
     12          6           0        3.315766    1.771227   -0.490225
     13          6           0        3.024534    0.673261   -1.512995
     14          6           0        2.049405    2.170739    0.283423
     15          6           0        3.945249    2.991466   -1.178783
     16          6           0        2.902466   -0.679166   -0.896583
     17          6           0        3.432697   -0.969573    0.318117
     18          6           0        1.051046    2.969221   -0.529487
     19          6           0        3.330431   -2.277831    1.042518
     20          6           0        5.393859    2.791923   -1.570102
     21          6           0        4.210913    0.075411    0.999975
     22          6           0        3.870461   -3.447909    0.222842
     23          6           0        1.916328   -2.527607    1.485674
     24          6           0       -0.079012    3.451265    0.313540
     25          6           0        5.951434    4.029071   -2.226628
     26          6           0        5.377019   -3.451608    0.179294
     27          6           0        0.950170   -2.949831    0.569882
     28          6           0        1.557977   -2.330461    2.823982
     29          6           0       -1.374540    2.961595    0.119942
     30          6           0        0.143516    4.426472    1.294489
     31          6           0       -0.391786   -3.112515    0.966522
     32          6           0        0.242191   -2.540820    3.232868
     33          6           0       -0.737532   -2.920193    2.320156
     34          6           0       -2.432870    3.441669    0.891113
     35          6           0       -0.913706    4.901832    2.067132
     36          6           0       -2.204626    4.411561    1.865962
     37          6           0       -2.921023   -1.614498   -0.993848
     38          6           0       -2.817770   -0.259887   -1.345400
     39          6           0       -3.877363    0.605038   -1.046096
     40          6           0       -4.999487    0.081727   -0.408398
     41          6           0       -5.026195   -1.294940   -0.089412
     42          6           0       -6.179632    0.977650   -0.059067
     43          1           0        3.856401    0.627956   -2.269848
     44          1           0        2.083122    0.933268   -2.066469
     45          1           0        2.370277    2.775223    1.174790
     46          1           0        1.562017    1.237599    0.670993
     47          1           0        3.334856    3.225715   -2.090126
     48          1           0        3.876883    3.864810   -0.477633
     49          1           0        0.658214    2.342605   -1.374156
     50          1           0        1.557143    3.863519   -0.986054
     51          1           0        3.973816   -2.200799    1.973534
     52          1           0        5.994049    2.543332   -0.653982
     53          1           0        5.487371    1.921631   -2.271426
     54          1           0        3.508204   -4.404409    0.685072
     55          1           0        3.461379   -3.404438   -0.820921
     56          1           0        5.374338    4.284617   -3.148121
     57          1           0        7.018373    3.864772   -2.512695
     58          1           0        5.904040    4.901020   -1.530220
     59          1           0        1.541812   -1.271407   -2.113551
     60          1           0        5.761452   -2.492006   -0.243451
     61          1           0        5.739581   -4.292066   -0.460543
     62          1           0        5.804405   -3.577033    1.203723
     63          1           0        1.247365   -3.127392   -0.478713
     64          1           0        2.315365   -2.007125    3.555043
     65          1           0       -1.561790    2.191076   -0.643824
     66          1           0        1.160153    4.817094    1.452679
     67          1           0       -0.030368   -2.396570    4.289649
     68          1           0       -1.772960   -3.070315    2.660703
     69          1           0       -3.451318    3.054468    0.728762
     70          1           0       -0.729724    5.666366    2.836468
     71          1           0       -3.039494    4.789358    2.474022
     72          1           0       -1.994925   -4.178201    0.344793
     73          1           0       -1.908919    0.115754   -1.845025
     74          1           0       -3.820824    1.677235   -1.296765
     75          1           0       -5.902648   -1.740934    0.419661
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979520      0.0538843      0.0412928
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.7173968587 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440984050678     A.U. after   10 cycles
             Convg  =    0.7710D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000020207   -0.000003346    0.000007815
      2        9           0.000002638    0.000001912   -0.000005434
      3        9          -0.000006339   -0.000007560   -0.000005521
      4        9           0.000001730   -0.000005439    0.000004587
      5        8          -0.000010225    0.000021533   -0.000021426
      6        8           0.000003438   -0.000001167   -0.000034072
      7        8           0.000012428    0.000008753    0.000004094
      8        8           0.000010767    0.000006200   -0.000004317
      9        8          -0.000021579    0.000009311    0.000002217
     10        7          -0.000017467   -0.000000562   -0.000015097
     11        7           0.000006481   -0.000009893    0.000001080
     12        6          -0.000005875   -0.000012105   -0.000020717
     13        6          -0.000013061   -0.000006128   -0.000008504
     14        6           0.000002185    0.000002322   -0.000007731
     15        6           0.000009255    0.000024248    0.000003296
     16        6          -0.000020813   -0.000015634    0.000040859
     17        6           0.000009325    0.000007605   -0.000018081
     18        6           0.000009767    0.000009345   -0.000004978
     19        6          -0.000015251   -0.000015949    0.000008916
     20        6           0.000020977   -0.000006013    0.000003125
     21        6          -0.000011579   -0.000018604    0.000007598
     22        6           0.000005044    0.000018172   -0.000003967
     23        6           0.000008154   -0.000000191   -0.000004598
     24        6           0.000002859   -0.000005226   -0.000001600
     25        6           0.000006381   -0.000000351    0.000000461
     26        6           0.000003499   -0.000003703    0.000002206
     27        6           0.000014767   -0.000007641    0.000004836
     28        6          -0.000001228   -0.000003180    0.000002089
     29        6           0.000005076   -0.000011614   -0.000003293
     30        6           0.000002080    0.000008255    0.000001475
     31        6          -0.000009189    0.000011709   -0.000003935
     32        6           0.000006611   -0.000001691    0.000002925
     33        6          -0.000004880   -0.000008122    0.000013201
     34        6          -0.000010528    0.000012304   -0.000007114
     35        6           0.000001267   -0.000007450    0.000005592
     36        6          -0.000003175   -0.000001971    0.000002221
     37        6          -0.000020863   -0.000008595   -0.000003725
     38        6           0.000001556    0.000004143   -0.000011809
     39        6           0.000003035   -0.000005782   -0.000002616
     40        6           0.000015006   -0.000002820    0.000012108
     41        6          -0.000002492   -0.000004431   -0.000001978
     42        6           0.000000056    0.000013595    0.000004952
     43        1          -0.000006081   -0.000003530    0.000006808
     44        1          -0.000005515    0.000001892    0.000005775
     45        1          -0.000002498    0.000004541    0.000001321
     46        1           0.000002207   -0.000004780    0.000000368
     47        1          -0.000000905    0.000005082    0.000008440
     48        1           0.000000864    0.000005046    0.000003185
     49        1          -0.000007424    0.000006682    0.000007209
     50        1          -0.000000363   -0.000009430   -0.000007119
     51        1          -0.000002768    0.000005332   -0.000002943
     52        1           0.000003559   -0.000000782   -0.000000375
     53        1           0.000005281   -0.000001116    0.000008507
     54        1          -0.000004490    0.000001601   -0.000008349
     55        1          -0.000001263    0.000000018    0.000004864
     56        1          -0.000001858    0.000001052    0.000000264
     57        1           0.000000608   -0.000001536    0.000001254
     58        1           0.000000695   -0.000000594   -0.000002205
     59        1          -0.000000560   -0.000003739    0.000012359
     60        1           0.000000046    0.000004061   -0.000001797
     61        1           0.000000082    0.000001926    0.000003501
     62        1          -0.000004500   -0.000002879   -0.000001171
     63        1           0.000005885   -0.000008236    0.000002340
     64        1          -0.000000975   -0.000002419    0.000003156
     65        1          -0.000002292    0.000001395    0.000001692
     66        1          -0.000000683   -0.000003514    0.000002266
     67        1          -0.000002316    0.000000250    0.000000271
     68        1           0.000000268    0.000002664    0.000000474
     69        1           0.000008354   -0.000006375    0.000003957
     70        1          -0.000000124    0.000001504   -0.000000961
     71        1           0.000000681    0.000000942   -0.000000725
     72        1           0.000007472    0.000013227   -0.000006706
     73        1          -0.000000185    0.000000997    0.000005254
     74        1           0.000000732    0.000004317    0.000000270
     75        1          -0.000001981    0.000002161    0.000003674
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000040859 RMS     0.000008456

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000057413 RMS     0.000007694
 Search for a local minimum.
 Step number  62 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   47   48   52   53   54
                                                     55   56   57   58   59
                                                     60   61   62
 DE= -4.54D-07 DEPred=-2.95D-07 R= 1.54D+00
 Trust test= 1.54D+00 RLast= 1.18D-02 DXMaxT set to 3.02D-01
     Eigenvalues ---    0.00035   0.00113   0.00181   0.00215   0.00257
     Eigenvalues ---    0.00347   0.00392   0.00452   0.00474   0.00508
     Eigenvalues ---    0.00546   0.00596   0.00829   0.00970   0.01148
     Eigenvalues ---    0.01284   0.01441   0.01547   0.01585   0.01632
     Eigenvalues ---    0.01738   0.01818   0.01875   0.01969   0.02010
     Eigenvalues ---    0.02102   0.02133   0.02155   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02159   0.02166   0.02172
     Eigenvalues ---    0.02181   0.02209   0.02219   0.02258   0.02276
     Eigenvalues ---    0.02299   0.02390   0.02437   0.02835   0.03145
     Eigenvalues ---    0.03694   0.03714   0.03785   0.03835   0.04032
     Eigenvalues ---    0.04407   0.04675   0.04853   0.04898   0.04963
     Eigenvalues ---    0.05031   0.05204   0.05354   0.05556   0.05619
     Eigenvalues ---    0.05655   0.05682   0.05693   0.05725   0.05768
     Eigenvalues ---    0.06499   0.07150   0.07498   0.08217   0.08237
     Eigenvalues ---    0.08406   0.08526   0.08614   0.09346   0.09559
     Eigenvalues ---    0.09902   0.10197   0.10665   0.10837   0.11102
     Eigenvalues ---    0.12098   0.12146   0.12290   0.12351   0.12649
     Eigenvalues ---    0.13000   0.13863   0.15430   0.15764   0.15843
     Eigenvalues ---    0.15957   0.15991   0.15993   0.15996   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16007
     Eigenvalues ---    0.16010   0.16034   0.16044   0.16062   0.16185
     Eigenvalues ---    0.16460   0.16768   0.17882   0.18376   0.18913
     Eigenvalues ---    0.20080   0.20968   0.21509   0.21898   0.21951
     Eigenvalues ---    0.22013   0.22120   0.22260   0.22418   0.22531
     Eigenvalues ---    0.22766   0.23179   0.23299   0.23525   0.23560
     Eigenvalues ---    0.23662   0.23820   0.24608   0.24764   0.24929
     Eigenvalues ---    0.25249   0.25296   0.25368   0.26103   0.26450
     Eigenvalues ---    0.26635   0.27921   0.28375   0.29461   0.29594
     Eigenvalues ---    0.29702   0.30031   0.30255   0.30391   0.30725
     Eigenvalues ---    0.31994   0.32524   0.33061   0.33327   0.33821
     Eigenvalues ---    0.33863   0.33941   0.33949   0.34028   0.34105
     Eigenvalues ---    0.34137   0.34150   0.34206   0.34249   0.34256
     Eigenvalues ---    0.34267   0.34272   0.34284   0.34288   0.34343
     Eigenvalues ---    0.34535   0.34672   0.34776   0.35148   0.35184
     Eigenvalues ---    0.35190   0.35221   0.35270   0.35273   0.35277
     Eigenvalues ---    0.35315   0.35377   0.35562   0.35624   0.36045
     Eigenvalues ---    0.36209   0.36905   0.38081   0.39567   0.40656
     Eigenvalues ---    0.41544   0.42326   0.42783   0.42917   0.43962
     Eigenvalues ---    0.44807   0.45193   0.45810   0.45946   0.46139
     Eigenvalues ---    0.46422   0.46492   0.46572   0.46672   0.47552
     Eigenvalues ---    0.48090   0.48379   0.50111   0.51419   0.51760
     Eigenvalues ---    0.52595   0.52951   0.53417   0.54797   0.54952
     Eigenvalues ---    0.58021   0.65560   0.67397   0.71741   0.79802
     Eigenvalues ---    0.90499   0.95120   0.98813   1.497721000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    62   61   60   59   58
 RFO step:  Lambda=-5.15435046D-08.
 DIIS coeffs:      1.23695      0.00099     -0.25428     -0.02376      0.04010
 Iteration  1 RMS(Cart)=  0.00132037 RMS(Int)=  0.00000062
 Iteration  2 RMS(Cart)=  0.00000105 RMS(Int)=  0.00000011
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64446   0.00001   0.00002   0.00000   0.00002   2.64449
    R2        2.67067   0.00002   0.00005   0.00002   0.00007   2.67074
    R3        3.03263   0.00000  -0.00001  -0.00002  -0.00003   3.03260
    R4        3.30799   0.00002   0.00002   0.00004   0.00007   3.30805
    R5        2.59499   0.00000   0.00000   0.00002   0.00002   2.59501
    R6        2.59408  -0.00001  -0.00001  -0.00002  -0.00002   2.59405
    R7        2.59722   0.00000   0.00001   0.00001   0.00001   2.59723
    R8        2.72394   0.00000   0.00003   0.00003   0.00006   2.72401
    R9        2.60267  -0.00001   0.00000   0.00000   0.00000   2.60267
   R10        2.58928   0.00001   0.00000   0.00004   0.00004   2.58932
   R11        1.84163   0.00000   0.00000   0.00000   0.00000   1.84162
   R12        2.33173   0.00000   0.00000   0.00001   0.00000   2.33173
   R13        2.66918   0.00001   0.00003   0.00001   0.00004   2.66922
   R14        1.88439   0.00001  -0.00001   0.00001   0.00000   1.88439
   R15        2.56244   0.00001  -0.00003   0.00002  -0.00001   2.56243
   R16        2.53054   0.00000   0.00003  -0.00001   0.00002   2.53056
   R17        2.88850  -0.00004  -0.00003  -0.00008  -0.00010   2.88840
   R18        2.90417   0.00000   0.00001  -0.00002  -0.00001   2.90416
   R19        2.90265  -0.00006   0.00002  -0.00012  -0.00010   2.90255
   R20        2.81811  -0.00001  -0.00001   0.00001   0.00000   2.81812
   R21        2.12700   0.00000   0.00000   0.00000  -0.00001   2.12699
   R22        2.12138  -0.00001   0.00001  -0.00002  -0.00001   2.12137
   R23        2.86287   0.00001  -0.00003   0.00000  -0.00002   2.86284
   R24        2.12365   0.00000   0.00001   0.00000   0.00001   2.12366
   R25        2.11995   0.00000   0.00001   0.00001   0.00002   2.11997
   R26        2.86056  -0.00004   0.00002  -0.00007  -0.00005   2.86051
   R27        2.11952  -0.00001   0.00001  -0.00002  -0.00001   2.11951
   R28        2.12038   0.00000   0.00000   0.00001   0.00001   2.12039
   R29        2.56403  -0.00001  -0.00001  -0.00001  -0.00002   2.56401
   R30        2.83254   0.00000   0.00002   0.00002   0.00004   2.83258
   R31        2.77895   0.00000   0.00002   0.00005   0.00007   2.77902
   R32        2.81569   0.00001   0.00002   0.00003   0.00005   2.81573
   R33        2.12157  -0.00001   0.00003  -0.00002   0.00001   2.12159
   R34        2.12488   0.00001   0.00000   0.00001   0.00002   2.12489
   R35        2.88614   0.00002  -0.00004   0.00001  -0.00003   2.88611
   R36        2.83991   0.00002  -0.00002   0.00002   0.00000   2.83992
   R37        2.14354   0.00000   0.00001  -0.00001   0.00001   2.14355
   R38        2.84870   0.00000  -0.00001   0.00000   0.00000   2.84869
   R39        2.12231   0.00000   0.00000   0.00000   0.00000   2.12231
   R40        2.11954   0.00000   0.00000  -0.00001  -0.00001   2.11953
   R41        2.84818   0.00000  -0.00001   0.00000  -0.00001   2.84817
   R42        2.12103  -0.00001   0.00002  -0.00001   0.00000   2.12103
   R43        2.12010   0.00000   0.00001  -0.00001   0.00001   2.12010
   R44        2.63914   0.00000  -0.00002   0.00001   0.00000   2.63913
   R45        2.64450   0.00001  -0.00001   0.00002   0.00000   2.64451
   R46        2.64268   0.00000   0.00004   0.00000   0.00004   2.64272
   R47        2.64751   0.00000  -0.00002   0.00000  -0.00001   2.64750
   R48        2.11066   0.00000   0.00000   0.00000   0.00000   2.11066
   R49        2.11040   0.00000   0.00000   0.00000   0.00000   2.11040
   R50        2.11069   0.00000   0.00000   0.00000   0.00000   2.11069
   R51        2.11053   0.00000   0.00000   0.00000  -0.00001   2.11052
   R52        2.11042   0.00000   0.00001   0.00000   0.00001   2.11043
   R53        2.11096   0.00000   0.00000   0.00000   0.00000   2.11096
   R54        2.66219  -0.00002   0.00003  -0.00002   0.00001   2.66220
   R55        2.08676  -0.00001   0.00000   0.00000   0.00000   2.08676
   R56        2.63394   0.00000  -0.00001   0.00002   0.00001   2.63394
   R57        2.08096   0.00000   0.00000   0.00001   0.00001   2.08097
   R58        2.63563   0.00000  -0.00001  -0.00001  -0.00001   2.63562
   R59        2.08050   0.00000  -0.00001   0.00000  -0.00001   2.08049
   R60        2.63253   0.00000   0.00001   0.00001   0.00002   2.63256
   R61        2.07970   0.00000   0.00000   0.00000   0.00000   2.07970
   R62        2.66502   0.00001  -0.00001   0.00003   0.00002   2.66504
   R63        2.62993   0.00000   0.00001   0.00000   0.00002   2.62995
   R64        2.08031   0.00000   0.00000   0.00000   0.00000   2.08032
   R65        2.07923   0.00000   0.00001   0.00000   0.00001   2.07924
   R66        2.63420   0.00000   0.00000   0.00001   0.00001   2.63421
   R67        2.08172   0.00001   0.00000   0.00001   0.00001   2.08173
   R68        2.63704   0.00000  -0.00002   0.00000  -0.00002   2.63702
   R69        2.07891   0.00000   0.00000   0.00000   0.00000   2.07891
   R70        2.07825   0.00000   0.00000   0.00000   0.00000   2.07825
   R71        2.65183   0.00000   0.00004  -0.00001   0.00003   2.65186
   R72        2.64590   0.00001  -0.00004   0.00002  -0.00002   2.64588
   R73        2.08448   0.00000   0.00000   0.00000   0.00000   2.08448
   R74        2.63186   0.00001   0.00007   0.00000   0.00006   2.63193
   R75        2.08354   0.00000   0.00000   0.00000   0.00000   2.08353
   R76        2.67092  -0.00001  -0.00005  -0.00001  -0.00006   2.67086
   R77        2.87676   0.00000   0.00003  -0.00003  -0.00001   2.87675
   R78        2.09260   0.00000   0.00000   0.00000   0.00000   2.09260
    A1        2.02290   0.00001   0.00002   0.00003   0.00005   2.02295
    A2        1.93133  -0.00001  -0.00001  -0.00005  -0.00005   1.93127
    A3        1.87893   0.00000  -0.00008  -0.00003  -0.00011   1.87882
    A4        1.97543  -0.00001  -0.00003  -0.00007  -0.00010   1.97533
    A5        1.84344   0.00001   0.00003   0.00001   0.00004   1.84348
    A6        1.79159   0.00002   0.00008   0.00011   0.00019   1.79178
    A7        2.07642   0.00000   0.00000  -0.00006  -0.00006   2.07636
    A8        1.89707  -0.00001  -0.00008  -0.00005  -0.00013   1.89694
    A9        2.19031   0.00002  -0.00009   0.00001  -0.00008   2.19023
   A10        2.11179  -0.00001   0.00007  -0.00004   0.00004   2.11183
   A11        1.97307   0.00000   0.00000   0.00003   0.00003   1.97310
   A12        2.06418   0.00001   0.00001   0.00002   0.00003   2.06422
   A13        1.95600   0.00000  -0.00001  -0.00007  -0.00008   1.95592
   A14        1.86106   0.00000   0.00001   0.00011   0.00012   1.86118
   A15        1.83407   0.00000   0.00002   0.00001   0.00002   1.83409
   A16        1.94612   0.00000  -0.00001   0.00003   0.00002   1.94614
   A17        1.92706  -0.00001   0.00000  -0.00010  -0.00009   1.92697
   A18        1.93568   0.00001  -0.00002   0.00003   0.00001   1.93569
   A19        1.97192   0.00000   0.00001  -0.00004  -0.00003   1.97189
   A20        1.91562  -0.00001   0.00002  -0.00006  -0.00004   1.91557
   A21        1.90002   0.00000   0.00001   0.00001   0.00002   1.90004
   A22        1.87752   0.00000   0.00001   0.00002   0.00004   1.87755
   A23        1.92325   0.00000  -0.00002   0.00004   0.00002   1.92326
   A24        1.87296   0.00000  -0.00003   0.00003   0.00000   1.87296
   A25        1.99316   0.00000   0.00000  -0.00002  -0.00002   1.99314
   A26        1.87953  -0.00001  -0.00001  -0.00002  -0.00003   1.87950
   A27        1.89197   0.00000  -0.00004   0.00003  -0.00001   1.89196
   A28        1.90738   0.00000   0.00006   0.00005   0.00011   1.90749
   A29        1.91504  -0.00001  -0.00001  -0.00003  -0.00004   1.91500
   A30        1.87281   0.00000   0.00000   0.00000  -0.00001   1.87281
   A31        1.98597  -0.00003   0.00001  -0.00011  -0.00010   1.98587
   A32        1.88297   0.00001   0.00001  -0.00004  -0.00003   1.88294
   A33        1.88940   0.00001   0.00000   0.00006   0.00006   1.88946
   A34        1.91588   0.00001   0.00000   0.00001   0.00000   1.91589
   A35        1.89911   0.00001  -0.00001   0.00006   0.00005   1.89916
   A36        1.88811   0.00000  -0.00001   0.00003   0.00002   1.88814
   A37        2.03588  -0.00003  -0.00006  -0.00010  -0.00016   2.03572
   A38        2.11204   0.00003   0.00007   0.00007   0.00014   2.11218
   A39        2.13195   0.00001   0.00000   0.00002   0.00002   2.13198
   A40        2.20534   0.00004   0.00005   0.00004   0.00009   2.20543
   A41        2.05988  -0.00001  -0.00001  -0.00002  -0.00004   2.05984
   A42        2.01777  -0.00003  -0.00004  -0.00002  -0.00006   2.01771
   A43        1.94628   0.00001   0.00012   0.00001   0.00013   1.94641
   A44        1.91784  -0.00001  -0.00005  -0.00006  -0.00011   1.91773
   A45        1.91820   0.00001   0.00002   0.00004   0.00006   1.91826
   A46        1.91864   0.00001  -0.00003   0.00003   0.00000   1.91864
   A47        1.88998  -0.00001  -0.00003  -0.00002  -0.00005   1.88993
   A48        1.87120   0.00000  -0.00002   0.00000  -0.00003   1.87117
   A49        1.96619   0.00000   0.00006  -0.00001   0.00004   1.96624
   A50        1.93026   0.00001  -0.00002   0.00006   0.00004   1.93030
   A51        1.87412  -0.00001  -0.00001   0.00003   0.00002   1.87414
   A52        1.94297  -0.00001  -0.00001  -0.00001  -0.00002   1.94295
   A53        1.86708   0.00000   0.00001  -0.00006  -0.00005   1.86703
   A54        1.87861   0.00000  -0.00002   0.00000  -0.00003   1.87858
   A55        1.93731   0.00000   0.00000   0.00000   0.00001   1.93732
   A56        1.90681   0.00000  -0.00001  -0.00002  -0.00004   1.90677
   A57        1.92166   0.00000   0.00000  -0.00004  -0.00003   1.92163
   A58        1.91692   0.00000   0.00000   0.00004   0.00004   1.91696
   A59        1.91095   0.00000   0.00001   0.00004   0.00005   1.91101
   A60        1.86894   0.00000   0.00000  -0.00003  -0.00003   1.86892
   A61        1.94560   0.00002  -0.00003   0.00007   0.00004   1.94564
   A62        2.11373   0.00000   0.00002  -0.00004  -0.00002   2.11371
   A63        2.22291  -0.00002   0.00001  -0.00003  -0.00002   2.22289
   A64        1.95070  -0.00001   0.00002  -0.00001   0.00002   1.95072
   A65        1.89414   0.00000  -0.00001  -0.00001  -0.00001   1.89413
   A66        1.91845   0.00000   0.00004  -0.00001   0.00003   1.91848
   A67        1.90967   0.00000   0.00000   0.00000   0.00000   1.90967
   A68        1.91526   0.00000  -0.00004   0.00002  -0.00002   1.91524
   A69        1.87389   0.00000  -0.00003   0.00001  -0.00002   1.87387
   A70        2.10348   0.00001  -0.00004   0.00002  -0.00001   2.10347
   A71        2.09388   0.00000   0.00002  -0.00001   0.00001   2.09389
   A72        2.08581  -0.00001   0.00002  -0.00002   0.00000   2.08581
   A73        2.10715   0.00001  -0.00011   0.00000  -0.00011   2.10704
   A74        2.09542   0.00000   0.00012   0.00000   0.00013   2.09554
   A75        2.08038   0.00000  -0.00002  -0.00001  -0.00003   2.08035
   A76        1.93475   0.00000   0.00000   0.00001   0.00000   1.93476
   A77        1.92217   0.00000   0.00000   0.00000   0.00000   1.92217
   A78        1.93204   0.00000   0.00000   0.00001   0.00000   1.93204
   A79        1.89226   0.00000   0.00000  -0.00001  -0.00001   1.89225
   A80        1.89007   0.00000   0.00000  -0.00001   0.00000   1.89006
   A81        1.89136   0.00000   0.00001   0.00000   0.00000   1.89137
   A82        1.93146   0.00000  -0.00001   0.00001   0.00000   1.93146
   A83        1.92081   0.00000  -0.00002  -0.00001  -0.00002   1.92079
   A84        1.93501   0.00000   0.00001   0.00002   0.00003   1.93504
   A85        1.89442   0.00000   0.00000  -0.00001  -0.00001   1.89441
   A86        1.88799   0.00000   0.00003  -0.00001   0.00002   1.88801
   A87        1.89305   0.00000   0.00000   0.00000  -0.00001   1.89304
   A88        2.10515   0.00001  -0.00001   0.00002   0.00001   2.10516
   A89        2.07728   0.00000   0.00000   0.00002   0.00002   2.07730
   A90        2.10036  -0.00001   0.00001  -0.00004  -0.00003   2.10033
   A91        2.09558   0.00000   0.00000   0.00001   0.00000   2.09558
   A92        2.09455   0.00000  -0.00002   0.00001  -0.00001   2.09454
   A93        2.09306   0.00000   0.00003  -0.00002   0.00001   2.09306
   A94        2.10122   0.00000   0.00002   0.00000   0.00001   2.10123
   A95        2.09285   0.00000  -0.00001  -0.00001  -0.00002   2.09283
   A96        2.08912   0.00000   0.00000   0.00001   0.00001   2.08912
   A97        2.10055   0.00000   0.00000   0.00001   0.00001   2.10056
   A98        2.08798   0.00000   0.00003   0.00002   0.00005   2.08804
   A99        2.09465  -0.00001  -0.00003  -0.00003  -0.00007   2.09459
   A100       2.09553  -0.00002  -0.00003  -0.00005  -0.00008   2.09545
   A101       2.10700   0.00002   0.00003   0.00005   0.00008   2.10708
   A102       2.08063   0.00000   0.00000   0.00000   0.00000   2.08063
   A103       2.10984   0.00000   0.00000   0.00000   0.00000   2.10984
   A104       2.08928   0.00000   0.00001  -0.00002   0.00000   2.08927
   A105       2.08402   0.00000  -0.00001   0.00001   0.00000   2.08403
   A106       2.08757   0.00000   0.00000  -0.00001  -0.00001   2.08756
   A107       2.10504   0.00000   0.00001   0.00000   0.00001   2.10504
   A108       2.09058   0.00000  -0.00001   0.00001   0.00000   2.09058
   A109       2.09662   0.00000  -0.00001   0.00001   0.00000   2.09663
   A110       2.09331   0.00001  -0.00002   0.00004   0.00001   2.09333
   A111       2.09325  -0.00001   0.00003  -0.00005  -0.00002   2.09323
   A112       2.09696   0.00000   0.00001  -0.00001   0.00000   2.09696
   A113       2.09219   0.00000  -0.00001   0.00000  -0.00002   2.09217
   A114       2.09404   0.00000   0.00000   0.00001   0.00001   2.09405
   A115       2.09064   0.00000   0.00000   0.00000  -0.00001   2.09063
   A116       2.09600   0.00000   0.00000  -0.00001  -0.00001   2.09599
   A117       2.09655   0.00000   0.00000   0.00001   0.00001   2.09657
   A118       2.04527  -0.00001  -0.00005   0.00001  -0.00005   2.04522
   A119       2.10039   0.00002   0.00006   0.00001   0.00007   2.10046
   A120       2.13732  -0.00001   0.00000  -0.00002  -0.00002   2.13729
   A121       2.07953   0.00000  -0.00001   0.00000  -0.00001   2.07952
   A122       2.09766   0.00000  -0.00004   0.00001  -0.00003   2.09763
   A123       2.10597   0.00000   0.00005   0.00000   0.00004   2.10601
   A124       2.06633   0.00001   0.00000   0.00001   0.00001   2.06634
   A125       2.10984  -0.00001   0.00009  -0.00004   0.00005   2.10989
   A126       2.10693   0.00000  -0.00009   0.00002  -0.00006   2.10686
   A127       2.07664  -0.00001   0.00000  -0.00001  -0.00001   2.07663
   A128       2.10429   0.00000  -0.00013   0.00006  -0.00007   2.10422
   A129       2.10226   0.00001   0.00013  -0.00005   0.00007   2.10233
   A130       2.14236   0.00000  -0.00001   0.00000  -0.00001   2.14235
   A131       2.03367   0.00000  -0.00003   0.00000  -0.00003   2.03364
   A132       2.10714   0.00000   0.00004   0.00000   0.00004   2.10718
   A133       1.82265   0.00000  -0.00001   0.00000  -0.00001   1.82264
   A134       1.82088   0.00000  -0.00004   0.00003  -0.00001   1.82087
   A135       1.99100  -0.00001  -0.00001   0.00000  -0.00002   1.99098
   A136       1.82309  -0.00001   0.00002  -0.00003  -0.00001   1.82309
   A137       1.99797   0.00001   0.00005  -0.00003   0.00002   1.99799
   A138       1.98830   0.00001  -0.00002   0.00004   0.00002   1.98832
    D1        2.62046   0.00000   0.00019   0.00045   0.00064   2.62110
    D2       -0.66649   0.00000   0.00005   0.00046   0.00051  -0.66598
    D3        0.31633   0.00001   0.00019   0.00051   0.00070   0.31703
    D4       -2.97062   0.00001   0.00006   0.00052   0.00057  -2.97004
    D5       -1.66200  -0.00001   0.00013   0.00046   0.00058  -1.66141
    D6        1.33423   0.00000  -0.00001   0.00047   0.00046   1.33469
    D7        1.14649   0.00000   0.00034   0.00061   0.00095   1.14744
    D8       -1.97386   0.00000   0.00036   0.00071   0.00107  -1.97279
    D9       -2.96544   0.00001   0.00034   0.00064   0.00098  -2.96446
   D10        0.19740   0.00001   0.00036   0.00074   0.00110   0.19850
   D11       -0.89203   0.00000   0.00035   0.00062   0.00097  -0.89106
   D12        2.27080   0.00001   0.00037   0.00072   0.00109   2.27190
   D13       -0.71560  -0.00001   0.00005  -0.00043  -0.00037  -0.71597
   D14        1.41846   0.00000   0.00005  -0.00036  -0.00031   1.41815
   D15       -2.80892   0.00001   0.00004  -0.00028  -0.00023  -2.80915
   D16       -2.88619   0.00000  -0.00009   0.00041   0.00032  -2.88587
   D17        0.29879   0.00001  -0.00004   0.00043   0.00039   0.29918
   D18       -0.74021  -0.00001  -0.00058  -0.00072  -0.00131  -0.74152
   D19        2.48692  -0.00001  -0.00064  -0.00064  -0.00128   2.48564
   D20       -0.90208   0.00000  -0.00054  -0.00011  -0.00065  -0.90272
   D21        2.24669   0.00000  -0.00053  -0.00008  -0.00061   2.24608
   D22        2.37487  -0.00001  -0.00042  -0.00011  -0.00053   2.37433
   D23       -0.75956   0.00000  -0.00040  -0.00009  -0.00050  -0.76005
   D24       -3.11602   0.00000   0.00006   0.00009   0.00015  -3.11587
   D25        0.00385   0.00000   0.00004  -0.00002   0.00003   0.00387
   D26       -0.00537   0.00000  -0.00008   0.00011   0.00003  -0.00533
   D27       -3.14110   0.00000  -0.00006   0.00002  -0.00004  -3.14114
   D28        0.72924   0.00000   0.00002   0.00023   0.00024   0.72948
   D29       -1.36610   0.00001  -0.00002   0.00026   0.00025  -1.36585
   D30        2.87183   0.00001   0.00001   0.00026   0.00026   2.87209
   D31       -1.35560   0.00000   0.00001   0.00012   0.00013  -1.35547
   D32        2.83225   0.00000  -0.00003   0.00016   0.00013   2.83238
   D33        0.78699   0.00000   0.00000   0.00015   0.00015   0.78714
   D34        2.76739  -0.00001   0.00004   0.00013   0.00017   2.76755
   D35        0.67205  -0.00001   0.00000   0.00017   0.00017   0.67222
   D36       -1.37320   0.00000   0.00002   0.00016   0.00019  -1.37302
   D37        2.87889   0.00000   0.00030   0.00022   0.00053   2.87942
   D38        0.75728   0.00000   0.00024   0.00018   0.00042   0.75770
   D39       -1.26371   0.00000   0.00027   0.00018   0.00045  -1.26326
   D40       -1.26403   0.00001   0.00030   0.00022   0.00052  -1.26351
   D41        2.89754   0.00000   0.00024   0.00018   0.00042   2.89796
   D42        0.87656   0.00000   0.00026   0.00018   0.00044   0.87700
   D43        0.89128   0.00000   0.00029   0.00014   0.00043   0.89171
   D44       -1.23033  -0.00001   0.00022   0.00010   0.00032  -1.23001
   D45        3.03187   0.00000   0.00025   0.00010   0.00035   3.03222
   D46        0.80832   0.00000  -0.00018   0.00013  -0.00005   0.80827
   D47        2.93856  -0.00001  -0.00017   0.00003  -0.00013   2.93843
   D48       -1.30517   0.00000  -0.00018   0.00008  -0.00009  -1.30526
   D49       -1.30411   0.00001  -0.00019   0.00026   0.00008  -1.30403
   D50        0.82613   0.00000  -0.00017   0.00017   0.00000   0.82613
   D51        2.86558   0.00001  -0.00018   0.00022   0.00004   2.86562
   D52        2.81286   0.00000  -0.00017   0.00027   0.00010   2.81297
   D53       -1.34008   0.00000  -0.00015   0.00018   0.00002  -1.34006
   D54        0.69937   0.00000  -0.00016   0.00023   0.00006   0.69943
   D55        2.86116   0.00000  -0.00016   0.00001  -0.00014   2.86102
   D56       -0.36702   0.00000  -0.00010  -0.00006  -0.00017  -0.36719
   D57       -1.30499  -0.00001  -0.00012  -0.00007  -0.00019  -1.30518
   D58        1.75001  -0.00001  -0.00007  -0.00015  -0.00021   1.74980
   D59        0.73156   0.00000  -0.00016   0.00000  -0.00016   0.73139
   D60       -2.49663   0.00000  -0.00010  -0.00008  -0.00018  -2.49682
   D61       -3.03279   0.00000   0.00010  -0.00015  -0.00005  -3.03284
   D62        1.11840   0.00000   0.00010  -0.00016  -0.00005   1.11835
   D63       -0.93672   0.00000   0.00015  -0.00014   0.00001  -0.93671
   D64       -0.92661   0.00000   0.00014  -0.00015  -0.00002  -0.92662
   D65       -3.05860   0.00000   0.00014  -0.00016  -0.00002  -3.05862
   D66        1.16946   0.00000   0.00018  -0.00014   0.00004   1.16951
   D67        1.12243   0.00000   0.00016  -0.00015   0.00001   1.12244
   D68       -1.00956   0.00000   0.00016  -0.00015   0.00001  -1.00955
   D69       -3.06469   0.00000   0.00021  -0.00013   0.00007  -3.06461
   D70       -3.13186   0.00000  -0.00053  -0.00072  -0.00125  -3.13312
   D71       -1.01541   0.00000  -0.00053  -0.00069  -0.00122  -1.01664
   D72        1.03244  -0.00001  -0.00054  -0.00076  -0.00130   1.03114
   D73        1.03938   0.00000  -0.00054  -0.00060  -0.00115   1.03823
   D74       -3.12736   0.00001  -0.00055  -0.00057  -0.00112  -3.12848
   D75       -1.07950   0.00000  -0.00056  -0.00063  -0.00119  -1.08070
   D76       -1.02380  -0.00001  -0.00052  -0.00068  -0.00121  -1.02501
   D77        1.09265   0.00000  -0.00053  -0.00065  -0.00118   1.09147
   D78        3.14051  -0.00001  -0.00054  -0.00071  -0.00125   3.13925
   D79       -0.12575   0.00000   0.00016  -0.00005   0.00011  -0.12564
   D80        2.99301   0.00000   0.00016  -0.00004   0.00012   2.99313
   D81        3.10616   0.00000   0.00011   0.00004   0.00015   3.10631
   D82       -0.05827   0.00000   0.00011   0.00005   0.00016  -0.05811
   D83        0.99183   0.00001  -0.00017   0.00008  -0.00009   0.99175
   D84       -1.19499   0.00000  -0.00018   0.00006  -0.00011  -1.19511
   D85        3.04305   0.00000  -0.00013   0.00002  -0.00011   3.04294
   D86       -2.12740   0.00001  -0.00017   0.00007  -0.00009  -2.12750
   D87        1.96895   0.00001  -0.00018   0.00005  -0.00012   1.96883
   D88       -0.07619   0.00000  -0.00013   0.00001  -0.00012  -0.07631
   D89        0.11656  -0.00001  -0.00004  -0.00024  -0.00028   0.11627
   D90       -2.97423   0.00000   0.00001  -0.00022  -0.00021  -2.97444
   D91       -3.04543  -0.00001  -0.00004  -0.00023  -0.00027  -3.04570
   D92        0.14697   0.00000   0.00001  -0.00021  -0.00020   0.14677
   D93       -1.97272   0.00000  -0.00151  -0.00075  -0.00226  -1.97498
   D94        1.19278   0.00000  -0.00136  -0.00079  -0.00214   1.19064
   D95        0.15881   0.00000  -0.00152  -0.00079  -0.00231   0.15649
   D96       -2.95888   0.00000  -0.00137  -0.00083  -0.00220  -2.96107
   D97        2.19785  -0.00001  -0.00159  -0.00079  -0.00238   2.19547
   D98       -0.91983  -0.00001  -0.00143  -0.00083  -0.00226  -0.92209
   D99        1.30775  -0.00001   0.00013  -0.00014  -0.00001   1.30774
   D100      -2.86793  -0.00001   0.00014  -0.00016  -0.00001  -2.86794
   D101      -0.82336  -0.00001   0.00013  -0.00015  -0.00002  -0.82338
   D102      -2.79554   0.00001   0.00013  -0.00008   0.00005  -2.79549
   D103      -0.68803   0.00000   0.00015  -0.00010   0.00005  -0.68798
   D104       1.35654   0.00001   0.00013  -0.00009   0.00004   1.35658
   D105      -0.74762   0.00000   0.00011  -0.00013  -0.00002  -0.74764
   D106       1.35989   0.00000   0.00012  -0.00015  -0.00003   1.35987
   D107      -2.87872   0.00000   0.00011  -0.00014  -0.00003  -2.87876
   D108       1.33997   0.00001   0.00007  -0.00010  -0.00003   1.33994
   D109      -1.79585   0.00000   0.00005  -0.00015  -0.00011  -1.79596
   D110      -0.85992   0.00000   0.00002  -0.00012  -0.00010  -0.86001
   D111       2.28744   0.00000   0.00000  -0.00017  -0.00017   2.28727
   D112      -2.90083   0.00001   0.00002  -0.00003  -0.00001  -2.90084
   D113       0.24653   0.00000   0.00000  -0.00009  -0.00008   0.24644
   D114      -1.04363   0.00000  -0.00021  -0.00017  -0.00038  -1.04401
   D115      -3.13774   0.00000  -0.00021  -0.00017  -0.00038  -3.13811
   D116       1.05420   0.00000  -0.00021  -0.00017  -0.00038   1.05382
   D117       3.12905   0.00000  -0.00020  -0.00017  -0.00036   3.12869
   D118       1.03495   0.00000  -0.00019  -0.00017  -0.00036   1.03459
   D119      -1.05630   0.00000  -0.00020  -0.00017  -0.00036  -1.05667
   D120       1.08152   0.00000  -0.00020  -0.00019  -0.00039   1.08113
   D121      -1.01259   0.00000  -0.00020  -0.00018  -0.00038  -1.01297
   D122      -3.10384   0.00000  -0.00020  -0.00019  -0.00038  -3.10422
   D123      -1.00714   0.00000  -0.00069  -0.00090  -0.00159  -1.00873
   D124      -3.10094   0.00000  -0.00066  -0.00089  -0.00155  -3.10250
   D125       1.08787   0.00000  -0.00065  -0.00089  -0.00155   1.08632
   D126      -3.10558   0.00000  -0.00070  -0.00088  -0.00158  -3.10716
   D127       1.08380   0.00000  -0.00067  -0.00087  -0.00155   1.08225
   D128      -1.01057   0.00000  -0.00066  -0.00088  -0.00154  -1.01211
   D129       1.12580   0.00000  -0.00064  -0.00091  -0.00155   1.12425
   D130      -0.96801   0.00000  -0.00062  -0.00090  -0.00152  -0.96952
   D131      -3.06238   0.00000  -0.00061  -0.00090  -0.00151  -3.06389
   D132      -3.07922  -0.00001  -0.00007  -0.00019  -0.00025  -3.07948
   D133       0.03238  -0.00001  -0.00010  -0.00015  -0.00025   0.03213
   D134       0.05663  -0.00001  -0.00004  -0.00013  -0.00018   0.05645
   D135      -3.11495   0.00000  -0.00008  -0.00009  -0.00018  -3.11513
   D136       3.12362   0.00001  -0.00004   0.00017   0.00013   3.12375
   D137      -0.01613   0.00001  -0.00007   0.00014   0.00007  -0.01606
   D138      -0.01227   0.00000  -0.00006   0.00012   0.00005  -0.01221
   D139       3.13117   0.00000  -0.00009   0.00009  -0.00001   3.13116
   D140      -3.11414   0.00000   0.00020  -0.00011   0.00010  -3.11405
   D141       0.02965   0.00000   0.00023  -0.00002   0.00021   0.02986
   D142       0.00374   0.00000   0.00005  -0.00007  -0.00001   0.00373
   D143      -3.13565   0.00000   0.00008   0.00002   0.00010  -3.13555
   D144       3.11810   0.00000  -0.00018   0.00006  -0.00012   3.11798
   D145      -0.02319   0.00000  -0.00014   0.00007  -0.00006  -0.02326
   D146       0.00006   0.00000  -0.00003   0.00002  -0.00001   0.00005
   D147      -3.14124   0.00000   0.00002   0.00003   0.00005  -3.14119
   D148       3.08396   0.00001   0.00013   0.00008   0.00021   3.08417
   D149      -0.06470   0.00001   0.00012   0.00005   0.00018  -0.06452
   D150      -0.02726   0.00000   0.00017   0.00004   0.00021  -0.02704
   D151       3.10728   0.00000   0.00016   0.00001   0.00017   3.10745
   D152      -0.02376   0.00000   0.00009  -0.00002   0.00007  -0.02369
   D153       3.12783   0.00000   0.00013  -0.00005   0.00009   3.12792
   D154       3.11599   0.00000   0.00012   0.00001   0.00013   3.11612
   D155      -0.01561   0.00000   0.00016  -0.00002   0.00015  -0.01546
   D156      -0.00432   0.00000  -0.00003   0.00006   0.00003  -0.00429
   D157       3.13607   0.00000  -0.00004   0.00012   0.00008   3.13616
   D158       3.13507   0.00000  -0.00005  -0.00002  -0.00007   3.13500
   D159      -0.00772   0.00000  -0.00006   0.00003  -0.00002  -0.00774
   D160      -0.00328   0.00000  -0.00002   0.00003   0.00001  -0.00327
   D161       3.13968   0.00000   0.00000  -0.00001  -0.00001   3.13967
   D162       3.13801   0.00000  -0.00007   0.00002  -0.00005   3.13796
   D163      -0.00221   0.00000  -0.00004  -0.00003  -0.00007  -0.00228
   D164      -3.12023   0.00000  -0.00010   0.00002  -0.00009  -3.12032
   D165       0.02466   0.00000  -0.00017   0.00005  -0.00011   0.02454
   D166       0.02847   0.00000  -0.00009   0.00004  -0.00005   0.02842
   D167      -3.10983   0.00000  -0.00015   0.00007  -0.00008  -3.10990
   D168       0.01533   0.00000  -0.00002  -0.00005  -0.00007   0.01526
   D169      -3.12953   0.00000   0.00004  -0.00009  -0.00005  -3.12957
   D170      -3.13622   0.00000  -0.00006  -0.00003  -0.00009  -3.13631
   D171       0.00210   0.00000   0.00000  -0.00007  -0.00006   0.00204
   D172       0.00107   0.00000  -0.00002  -0.00001  -0.00003   0.00104
   D173      -3.14110   0.00000  -0.00005   0.00002  -0.00003  -3.14114
   D174      -3.13933   0.00000  -0.00001  -0.00007  -0.00008  -3.13941
   D175       0.00168   0.00000  -0.00004  -0.00004  -0.00008   0.00160
   D176       0.00272   0.00000   0.00005  -0.00003   0.00001   0.00273
   D177      -3.13829   0.00000   0.00008  -0.00007   0.00001  -3.13828
   D178      -3.14024   0.00000   0.00002   0.00001   0.00003  -3.14021
   D179       0.00193   0.00000   0.00005  -0.00002   0.00003   0.00196
   D180       3.11863  -0.00001   0.00001  -0.00017  -0.00016   3.11847
   D181      -0.02993   0.00000   0.00002  -0.00017  -0.00015  -0.03008
   D182      -0.00057   0.00000   0.00003  -0.00006  -0.00003  -0.00060
   D183       3.13405   0.00000   0.00004  -0.00006  -0.00002   3.13403
   D184      -0.00126   0.00000  -0.00006   0.00004  -0.00002  -0.00129
   D185       3.12669   0.00000  -0.00016   0.00006  -0.00011   3.12658
   D186      -3.13585   0.00000  -0.00008   0.00004  -0.00004  -3.13589
   D187      -0.00790   0.00000  -0.00018   0.00006  -0.00012  -0.00802
   D188      -0.00014   0.00000   0.00003   0.00005   0.00008  -0.00006
   D189       3.14095   0.00000   0.00012   0.00010   0.00022   3.14117
   D190      -3.12812   0.00000   0.00013   0.00004   0.00017  -3.12795
   D191       0.01297   0.00000   0.00022   0.00009   0.00030   0.01327
   D192       0.00359   0.00000   0.00004  -0.00014  -0.00009   0.00350
   D193       3.13908   0.00000   0.00002  -0.00004  -0.00001   3.13906
   D194      -3.13750  -0.00001  -0.00005  -0.00018  -0.00023  -3.13773
   D195      -0.00201   0.00000  -0.00007  -0.00008  -0.00015  -0.00216
   D196       1.45257   0.00000   0.00137  -0.00136   0.00001   1.45258
   D197      -2.73243   0.00000   0.00140  -0.00140   0.00000  -2.73243
   D198      -0.63576   0.00000   0.00145  -0.00143   0.00002  -0.63574
   D199      -1.68954   0.00000   0.00146  -0.00132   0.00015  -1.68939
   D200       0.40865   0.00000   0.00149  -0.00135   0.00014   0.40879
   D201       2.50532   0.00000   0.00154  -0.00138   0.00016   2.50548
         Item               Value     Threshold  Converged?
 Maximum Force            0.000057     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.009268     0.001800     NO 
 RMS     Displacement     0.001321     0.001200     NO 
 Predicted change in Energy=-1.524029D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.629864   -2.729476   -1.384472
      2          9           0       -7.058738    1.176171   -1.094643
      3          9           0       -6.962867    0.511725    0.969057
      4          9           0       -5.821340    2.245457    0.331646
      5          8           0        4.285155    1.353255    0.492737
      6          8           0        2.317348   -1.652099   -1.662673
      7          8           0        4.898596   -0.047265    2.017871
      8          8           0       -2.120020   -3.628697   -2.338137
      9          8           0       -0.543134   -1.924869   -1.795604
     10          7           0       -1.371900   -3.472635    0.014276
     11          7           0       -4.012220   -2.123207   -0.370245
     12          6           0        3.316518    1.771415   -0.489482
     13          6           0        3.025584    0.673753   -1.512581
     14          6           0        2.049940    2.170826    0.283855
     15          6           0        3.946217    2.991702   -1.177639
     16          6           0        2.903071   -0.678778   -0.896481
     17          6           0        3.432893   -0.969572    0.318291
     18          6           0        1.051601    2.968952   -0.529407
     19          6           0        3.330369   -2.277994    1.042401
     20          6           0        5.394869    2.791997   -1.568627
     21          6           0        4.210979    0.075218    1.000674
     22          6           0        3.870459   -3.447969    0.222649
     23          6           0        1.916174   -2.527780    1.485262
     24          6           0       -0.078846    3.450985    0.313147
     25          6           0        5.952303    4.028555   -2.226377
     26          6           0        5.377021   -3.451820    0.179400
     27          6           0        0.950151   -2.949704    0.569192
     28          6           0        1.557620   -2.331039    2.823577
     29          6           0       -1.374672    2.962918    0.117337
     30          6           0        0.143496    4.424587    1.295721
     31          6           0       -0.391838   -3.112694    0.965616
     32          6           0        0.241778   -2.541560    3.232215
     33          6           0       -0.737794   -2.920781    2.319264
     34          6           0       -2.433416    3.442988    0.887929
     35          6           0       -0.914167    4.899963    2.067773
     36          6           0       -2.205341    4.411306    1.864392
     37          6           0       -2.921151   -1.613943   -0.993861
     38          6           0       -2.818597   -0.259373   -1.345835
     39          6           0       -3.878319    0.605234   -1.046117
     40          6           0       -4.999911    0.081674   -0.407616
     41          6           0       -5.025898   -1.294872   -0.088195
     42          6           0       -6.180231    0.977289   -0.058110
     43          1           0        3.857792    0.628535   -2.269060
     44          1           0        2.084461    0.934003   -2.066425
     45          1           0        2.370568    2.775448    1.175222
     46          1           0        1.562626    1.237644    0.671439
     47          1           0        3.336067    3.226095   -2.089100
     48          1           0        3.877757    3.864963   -0.476389
     49          1           0        0.659168    2.342014   -1.374030
     50          1           0        1.557570    3.863273   -0.986092
     51          1           0        3.973584   -2.201239    1.973562
     52          1           0        5.994984    2.544417   -0.652181
     53          1           0        5.488548    1.920966   -2.269006
     54          1           0        3.508011   -4.404509    0.684652
     55          1           0        3.461605   -3.404318   -0.821199
     56          1           0        5.375492    4.282841   -3.148398
     57          1           0        7.019407    3.864264   -2.511833
     58          1           0        5.904351    4.901306   -1.531010
     59          1           0        1.541993   -1.270460   -2.113135
     60          1           0        5.761591   -2.492843   -0.244627
     61          1           0        5.739632   -4.293195   -0.459211
     62          1           0        5.804230   -3.575859    1.204072
     63          1           0        1.247449   -3.126792   -0.479453
     64          1           0        2.314913   -2.007946    3.554850
     65          1           0       -1.561779    2.193598   -0.647665
     66          1           0        1.160313    4.814023    1.455685
     67          1           0       -0.030950   -2.397547    4.288985
     68          1           0       -1.773260   -3.071076    2.659629
     69          1           0       -3.452063    3.057010    0.723895
     70          1           0       -0.730296    5.663227    2.838396
     71          1           0       -3.040553    4.789116    2.471972
     72          1           0       -1.994395   -4.178858    0.343078
     73          1           0       -1.910172    0.116428   -1.846116
     74          1           0       -3.822334    1.677412   -1.296985
     75          1           0       -5.901866   -1.741090    0.421517
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979669      0.0538761      0.0412898
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.6818242772 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440984198057     A.U. after   10 cycles
             Convg  =    0.6111D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000004281   -0.000005801    0.000001006
      2        9          -0.000001142    0.000003931   -0.000001955
      3        9           0.000001451   -0.000005885    0.000004812
      4        9           0.000004168   -0.000000401    0.000000597
      5        8           0.000006322   -0.000001279   -0.000017982
      6        8           0.000008167    0.000011817   -0.000013443
      7        8           0.000015887    0.000001248   -0.000007123
      8        8           0.000008480    0.000005679   -0.000009391
      9        8           0.000005962    0.000001752    0.000003406
     10        7          -0.000023471   -0.000016630    0.000010889
     11        7           0.000006486   -0.000009153    0.000001007
     12        6          -0.000006659   -0.000008346    0.000012205
     13        6           0.000008880    0.000009592   -0.000014624
     14        6          -0.000004276    0.000011208    0.000012959
     15        6          -0.000006330   -0.000001167    0.000003788
     16        6          -0.000012769   -0.000010774    0.000034856
     17        6           0.000004132    0.000013109   -0.000001680
     18        6           0.000011183   -0.000009208    0.000003009
     19        6          -0.000019775   -0.000036906    0.000004514
     20        6           0.000001308   -0.000005413    0.000002043
     21        6          -0.000007394   -0.000006735    0.000002452
     22        6           0.000008251    0.000022933   -0.000015254
     23        6           0.000008260   -0.000003315   -0.000008091
     24        6           0.000008531    0.000007133   -0.000012685
     25        6           0.000003304    0.000003134    0.000001318
     26        6           0.000003039    0.000001595   -0.000001537
     27        6           0.000018510   -0.000010748    0.000008605
     28        6           0.000002794    0.000000585    0.000003562
     29        6          -0.000004625   -0.000003121    0.000005511
     30        6          -0.000000770    0.000002519   -0.000001379
     31        6          -0.000004999    0.000015470   -0.000006008
     32        6           0.000006892   -0.000003018   -0.000005342
     33        6          -0.000007726   -0.000004876   -0.000000220
     34        6          -0.000011030    0.000010057   -0.000005853
     35        6          -0.000004011    0.000000248    0.000002030
     36        6           0.000002131   -0.000001449   -0.000000186
     37        6          -0.000019340   -0.000005168    0.000002167
     38        6           0.000003905    0.000017652   -0.000009507
     39        6           0.000018337   -0.000008007    0.000015004
     40        6          -0.000018931   -0.000015558   -0.000013625
     41        6           0.000007401    0.000014556   -0.000003519
     42        6          -0.000004407    0.000007020    0.000001590
     43        1           0.000003283    0.000005698    0.000001596
     44        1          -0.000002520    0.000005250    0.000001768
     45        1           0.000002654    0.000004489   -0.000003809
     46        1          -0.000001297   -0.000005672    0.000000867
     47        1          -0.000001836   -0.000002388    0.000002912
     48        1           0.000001760    0.000006440   -0.000002016
     49        1          -0.000004936   -0.000002021    0.000005639
     50        1          -0.000000452   -0.000005915    0.000000664
     51        1          -0.000005241   -0.000001419   -0.000002946
     52        1           0.000001949   -0.000000077   -0.000002438
     53        1          -0.000005211    0.000001493    0.000002694
     54        1          -0.000005153    0.000002179   -0.000005964
     55        1          -0.000000836   -0.000004525    0.000004919
     56        1          -0.000001620    0.000001110    0.000001084
     57        1           0.000000648   -0.000001967    0.000001040
     58        1           0.000001268    0.000000499   -0.000002128
     59        1           0.000006760   -0.000001242    0.000003101
     60        1          -0.000001382    0.000002884    0.000000650
     61        1          -0.000001345   -0.000000071    0.000002285
     62        1          -0.000003486   -0.000001422   -0.000001436
     63        1           0.000002268   -0.000004190    0.000001646
     64        1           0.000000845   -0.000005318    0.000001560
     65        1          -0.000000252   -0.000001495   -0.000001755
     66        1           0.000000526   -0.000000849   -0.000000346
     67        1          -0.000001306    0.000002702   -0.000000413
     68        1          -0.000001375    0.000005041   -0.000001669
     69        1           0.000005783   -0.000006233    0.000006003
     70        1           0.000000374    0.000000799   -0.000001579
     71        1           0.000000321    0.000001582   -0.000000195
     72        1           0.000003029    0.000010694   -0.000005255
     73        1          -0.000000610   -0.000002388    0.000008091
     74        1          -0.000000984    0.000008440   -0.000007380
     75        1          -0.000003474   -0.000000385    0.000004884
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000036906 RMS     0.000007843

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000034396 RMS     0.000006574
 Search for a local minimum.
 Step number  63 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   47   48   52   53   54
                                                     55   56   57   58   59
                                                     60   61   62   63
 DE= -1.47D-07 DEPred=-1.52D-07 R= 9.67D-01
 Trust test= 9.67D-01 RLast= 9.19D-03 DXMaxT set to 3.02D-01
     Eigenvalues ---    0.00032   0.00102   0.00182   0.00215   0.00259
     Eigenvalues ---    0.00335   0.00386   0.00445   0.00473   0.00498
     Eigenvalues ---    0.00536   0.00597   0.00802   0.00975   0.01155
     Eigenvalues ---    0.01272   0.01444   0.01546   0.01586   0.01631
     Eigenvalues ---    0.01737   0.01823   0.01875   0.01964   0.02009
     Eigenvalues ---    0.02100   0.02133   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02159   0.02165   0.02172
     Eigenvalues ---    0.02182   0.02212   0.02227   0.02258   0.02274
     Eigenvalues ---    0.02299   0.02392   0.02435   0.02869   0.03150
     Eigenvalues ---    0.03707   0.03717   0.03784   0.03854   0.04034
     Eigenvalues ---    0.04398   0.04680   0.04853   0.04899   0.04961
     Eigenvalues ---    0.05042   0.05207   0.05373   0.05567   0.05619
     Eigenvalues ---    0.05655   0.05691   0.05708   0.05725   0.05815
     Eigenvalues ---    0.06492   0.07379   0.07514   0.08223   0.08285
     Eigenvalues ---    0.08439   0.08530   0.08614   0.09349   0.09556
     Eigenvalues ---    0.09988   0.10215   0.10674   0.10886   0.11113
     Eigenvalues ---    0.12104   0.12185   0.12297   0.12349   0.12703
     Eigenvalues ---    0.12998   0.13843   0.15409   0.15795   0.15910
     Eigenvalues ---    0.15958   0.15992   0.15993   0.15995   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16007
     Eigenvalues ---    0.16008   0.16036   0.16047   0.16060   0.16189
     Eigenvalues ---    0.16467   0.16700   0.17880   0.18401   0.18976
     Eigenvalues ---    0.20177   0.21005   0.21520   0.21898   0.21942
     Eigenvalues ---    0.22007   0.22124   0.22271   0.22430   0.22589
     Eigenvalues ---    0.22770   0.23234   0.23304   0.23524   0.23579
     Eigenvalues ---    0.23689   0.23820   0.24609   0.24773   0.24923
     Eigenvalues ---    0.25239   0.25354   0.25494   0.26153   0.26423
     Eigenvalues ---    0.26649   0.27963   0.28425   0.29491   0.29586
     Eigenvalues ---    0.29855   0.30016   0.30347   0.30561   0.30697
     Eigenvalues ---    0.32012   0.32718   0.33193   0.33515   0.33851
     Eigenvalues ---    0.33922   0.33938   0.34020   0.34094   0.34113
     Eigenvalues ---    0.34140   0.34202   0.34248   0.34254   0.34264
     Eigenvalues ---    0.34272   0.34282   0.34286   0.34341   0.34465
     Eigenvalues ---    0.34556   0.34604   0.34968   0.35183   0.35190
     Eigenvalues ---    0.35207   0.35226   0.35269   0.35273   0.35282
     Eigenvalues ---    0.35332   0.35469   0.35595   0.35688   0.36149
     Eigenvalues ---    0.36322   0.37535   0.38225   0.39564   0.40936
     Eigenvalues ---    0.41762   0.42333   0.42780   0.42943   0.44270
     Eigenvalues ---    0.44802   0.45188   0.45792   0.46009   0.46231
     Eigenvalues ---    0.46455   0.46492   0.46591   0.46693   0.47637
     Eigenvalues ---    0.48111   0.48376   0.50145   0.51434   0.51797
     Eigenvalues ---    0.52513   0.52887   0.53433   0.54658   0.55225
     Eigenvalues ---    0.57660   0.64817   0.67480   0.71749   0.80168
     Eigenvalues ---    0.91508   0.95114   0.99225   1.498111000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    63   62   61   60   59
 RFO step:  Lambda=-2.74374343D-08.
 DIIS coeffs:      0.97436      0.17704     -0.19135      0.01949      0.02046
 Iteration  1 RMS(Cart)=  0.00048947 RMS(Int)=  0.00000017
 Iteration  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64449   0.00001   0.00002   0.00000   0.00002   2.64450
    R2        2.67074  -0.00001   0.00003  -0.00001   0.00002   2.67076
    R3        3.03260   0.00000  -0.00001  -0.00001  -0.00003   3.03257
    R4        3.30805  -0.00001  -0.00001  -0.00001  -0.00002   3.30804
    R5        2.59501   0.00000   0.00000   0.00000   0.00000   2.59501
    R6        2.59405   0.00000   0.00000   0.00001   0.00001   2.59406
    R7        2.59723   0.00000   0.00000  -0.00001   0.00000   2.59723
    R8        2.72401  -0.00002   0.00001  -0.00001   0.00000   2.72401
    R9        2.60267  -0.00001   0.00000  -0.00002  -0.00002   2.60265
   R10        2.58932   0.00002   0.00002   0.00002   0.00004   2.58936
   R11        1.84162   0.00000   0.00000   0.00000   0.00001   1.84163
   R12        2.33173  -0.00001   0.00000  -0.00001  -0.00001   2.33172
   R13        2.66922  -0.00001   0.00000  -0.00001  -0.00001   2.66921
   R14        1.88439   0.00000  -0.00001   0.00001   0.00000   1.88439
   R15        2.56243   0.00001   0.00000   0.00000   0.00000   2.56243
   R16        2.53056   0.00000   0.00001  -0.00002  -0.00001   2.53056
   R17        2.88840   0.00002   0.00001   0.00003   0.00004   2.88844
   R18        2.90416   0.00000   0.00000  -0.00001  -0.00001   2.90415
   R19        2.90255   0.00000   0.00002   0.00000   0.00002   2.90257
   R20        2.81812   0.00000   0.00001  -0.00001  -0.00001   2.81811
   R21        2.12699   0.00000   0.00000   0.00000   0.00000   2.12699
   R22        2.12137  -0.00001   0.00000  -0.00001  -0.00001   2.12135
   R23        2.86284   0.00001   0.00000   0.00001   0.00001   2.86285
   R24        2.12366  -0.00001   0.00000  -0.00001  -0.00001   2.12365
   R25        2.11997   0.00000   0.00000   0.00000   0.00000   2.11997
   R26        2.86051   0.00000   0.00001   0.00001   0.00002   2.86053
   R27        2.11951   0.00000   0.00000   0.00000   0.00000   2.11952
   R28        2.12039  -0.00001  -0.00001   0.00000  -0.00001   2.12038
   R29        2.56401  -0.00002  -0.00001  -0.00002  -0.00002   2.56398
   R30        2.83258  -0.00003  -0.00002  -0.00002  -0.00004   2.83254
   R31        2.77902  -0.00002   0.00001   0.00000   0.00001   2.77903
   R32        2.81573  -0.00001  -0.00001  -0.00001  -0.00002   2.81571
   R33        2.12159  -0.00001   0.00000  -0.00001  -0.00001   2.12157
   R34        2.12489   0.00000   0.00001   0.00000   0.00001   2.12490
   R35        2.88611   0.00003   0.00002   0.00003   0.00005   2.88616
   R36        2.83992   0.00001  -0.00001   0.00001   0.00000   2.83992
   R37        2.14355   0.00000   0.00001  -0.00001   0.00000   2.14355
   R38        2.84869   0.00000   0.00000  -0.00001  -0.00001   2.84868
   R39        2.12231   0.00000   0.00000   0.00000   0.00000   2.12231
   R40        2.11953   0.00000   0.00000  -0.00001   0.00000   2.11952
   R41        2.84817   0.00000   0.00000   0.00000   0.00000   2.84817
   R42        2.12103  -0.00001   0.00000  -0.00001  -0.00001   2.12102
   R43        2.12010   0.00000   0.00000  -0.00001   0.00000   2.12010
   R44        2.63913  -0.00001   0.00000   0.00000  -0.00001   2.63913
   R45        2.64451   0.00000   0.00000   0.00000   0.00000   2.64451
   R46        2.64272  -0.00001   0.00000  -0.00001   0.00000   2.64272
   R47        2.64750   0.00000  -0.00001   0.00000   0.00000   2.64749
   R48        2.11066   0.00000   0.00000   0.00000   0.00000   2.11066
   R49        2.11040   0.00000   0.00000   0.00000   0.00000   2.11040
   R50        2.11069   0.00000   0.00000   0.00000   0.00000   2.11069
   R51        2.11052   0.00000   0.00000   0.00000   0.00000   2.11052
   R52        2.11043   0.00000   0.00000   0.00000   0.00000   2.11043
   R53        2.11096   0.00000   0.00000   0.00000   0.00000   2.11096
   R54        2.66220  -0.00003   0.00000  -0.00002  -0.00002   2.66218
   R55        2.08676   0.00000   0.00000   0.00000   0.00000   2.08676
   R56        2.63394   0.00000   0.00000   0.00000   0.00000   2.63395
   R57        2.08097   0.00000   0.00000   0.00000   0.00000   2.08097
   R58        2.63562   0.00000  -0.00001   0.00000  -0.00001   2.63561
   R59        2.08049   0.00000   0.00000   0.00000   0.00000   2.08049
   R60        2.63256   0.00000   0.00000   0.00000   0.00000   2.63256
   R61        2.07970   0.00000   0.00000   0.00000   0.00000   2.07970
   R62        2.66504  -0.00001   0.00000  -0.00001  -0.00001   2.66503
   R63        2.62995  -0.00001   0.00000  -0.00001  -0.00001   2.62993
   R64        2.08032   0.00000   0.00000   0.00000   0.00000   2.08031
   R65        2.07924   0.00000   0.00000   0.00000   0.00000   2.07923
   R66        2.63421   0.00000   0.00000   0.00000   0.00000   2.63422
   R67        2.08173   0.00001   0.00001   0.00001   0.00001   2.08174
   R68        2.63702   0.00000   0.00000   0.00000  -0.00001   2.63701
   R69        2.07891   0.00000   0.00000   0.00000   0.00000   2.07890
   R70        2.07825   0.00000   0.00000   0.00000   0.00000   2.07824
   R71        2.65186  -0.00002   0.00001  -0.00002  -0.00001   2.65185
   R72        2.64588   0.00000  -0.00001   0.00001   0.00000   2.64588
   R73        2.08448   0.00000   0.00000  -0.00001  -0.00001   2.08448
   R74        2.63193  -0.00001   0.00002  -0.00003  -0.00001   2.63192
   R75        2.08353   0.00000  -0.00001   0.00000  -0.00001   2.08353
   R76        2.67086   0.00001  -0.00001   0.00001   0.00001   2.67087
   R77        2.87675   0.00000   0.00001  -0.00002  -0.00001   2.87675
   R78        2.09260   0.00000   0.00001  -0.00001   0.00000   2.09260
    A1        2.02295   0.00000   0.00000   0.00002   0.00002   2.02298
    A2        1.93127  -0.00001   0.00001  -0.00002  -0.00002   1.93125
    A3        1.87882   0.00000   0.00000   0.00000  -0.00001   1.87881
    A4        1.97533   0.00000  -0.00002  -0.00002  -0.00004   1.97529
    A5        1.84348  -0.00001  -0.00001  -0.00001  -0.00002   1.84347
    A6        1.79178   0.00002   0.00002   0.00005   0.00007   1.79185
    A7        2.07636   0.00000   0.00001  -0.00005  -0.00004   2.07631
    A8        1.89694   0.00000  -0.00001  -0.00002  -0.00003   1.89690
    A9        2.19023   0.00001  -0.00004   0.00002  -0.00002   2.19021
   A10        2.11183   0.00000   0.00005  -0.00002   0.00002   2.11186
   A11        1.97310   0.00000   0.00001   0.00001   0.00002   1.97312
   A12        2.06422   0.00000   0.00001  -0.00001   0.00000   2.06422
   A13        1.95592   0.00000  -0.00002  -0.00003  -0.00005   1.95588
   A14        1.86118  -0.00001  -0.00002  -0.00002  -0.00004   1.86115
   A15        1.83409   0.00000   0.00000  -0.00002  -0.00002   1.83408
   A16        1.94614   0.00001   0.00001   0.00001   0.00002   1.94617
   A17        1.92697   0.00000   0.00001   0.00006   0.00007   1.92704
   A18        1.93569   0.00000   0.00000   0.00000   0.00000   1.93569
   A19        1.97189  -0.00001  -0.00002  -0.00002  -0.00004   1.97185
   A20        1.91557   0.00000   0.00000   0.00003   0.00004   1.91561
   A21        1.90004   0.00001   0.00001   0.00002   0.00003   1.90007
   A22        1.87755   0.00000   0.00000  -0.00003  -0.00003   1.87752
   A23        1.92326   0.00000   0.00001  -0.00001   0.00000   1.92326
   A24        1.87296   0.00000   0.00000   0.00001   0.00001   1.87296
   A25        1.99314   0.00002   0.00001   0.00000   0.00001   1.99316
   A26        1.87950  -0.00001  -0.00001  -0.00003  -0.00003   1.87947
   A27        1.89196   0.00000   0.00000   0.00003   0.00003   1.89199
   A28        1.90749  -0.00001   0.00001   0.00000   0.00002   1.90750
   A29        1.91500  -0.00001  -0.00001   0.00000  -0.00002   1.91498
   A30        1.87281   0.00000   0.00000  -0.00001  -0.00001   1.87280
   A31        1.98587   0.00000   0.00001   0.00001   0.00001   1.98588
   A32        1.88294   0.00000   0.00001   0.00001   0.00002   1.88296
   A33        1.88946   0.00000   0.00000  -0.00002  -0.00002   1.88944
   A34        1.91589   0.00000   0.00000   0.00004   0.00005   1.91594
   A35        1.89916   0.00000  -0.00001  -0.00003  -0.00004   1.89911
   A36        1.88814   0.00000  -0.00001  -0.00001  -0.00002   1.88812
   A37        2.03572   0.00001  -0.00001  -0.00005  -0.00006   2.03566
   A38        2.11218   0.00000   0.00002   0.00003   0.00005   2.11222
   A39        2.13198   0.00000  -0.00001   0.00001   0.00000   2.13198
   A40        2.20543   0.00000   0.00000   0.00001   0.00002   2.20544
   A41        2.05984   0.00001   0.00000   0.00001   0.00000   2.05984
   A42        2.01771  -0.00001   0.00000  -0.00002  -0.00002   2.01769
   A43        1.94641  -0.00002   0.00001  -0.00001   0.00001   1.94642
   A44        1.91773   0.00000  -0.00001  -0.00001  -0.00001   1.91771
   A45        1.91826   0.00001   0.00000   0.00001   0.00002   1.91828
   A46        1.91864   0.00001  -0.00001   0.00003   0.00002   1.91866
   A47        1.88993   0.00000  -0.00001  -0.00003  -0.00004   1.88989
   A48        1.87117   0.00000   0.00001   0.00000   0.00001   1.87117
   A49        1.96624   0.00000  -0.00002  -0.00002  -0.00004   1.96620
   A50        1.93030  -0.00001   0.00000   0.00001   0.00001   1.93031
   A51        1.87414   0.00000   0.00000   0.00000   0.00000   1.87414
   A52        1.94295   0.00000   0.00000   0.00000   0.00001   1.94296
   A53        1.86703   0.00000   0.00001   0.00000   0.00000   1.86704
   A54        1.87858   0.00001   0.00000   0.00002   0.00002   1.87860
   A55        1.93732   0.00000   0.00000   0.00000   0.00001   1.93732
   A56        1.90677   0.00000   0.00000  -0.00002  -0.00002   1.90675
   A57        1.92163   0.00001   0.00001   0.00004   0.00005   1.92168
   A58        1.91696   0.00000   0.00000   0.00000   0.00000   1.91696
   A59        1.91101   0.00000   0.00000   0.00000   0.00000   1.91100
   A60        1.86892   0.00000  -0.00001  -0.00002  -0.00003   1.86888
   A61        1.94564   0.00001   0.00001   0.00003   0.00004   1.94568
   A62        2.11371   0.00000   0.00000  -0.00001  -0.00001   2.11370
   A63        2.22289  -0.00001  -0.00001  -0.00002  -0.00003   2.22286
   A64        1.95072   0.00000   0.00000   0.00001   0.00001   1.95072
   A65        1.89413   0.00000   0.00002   0.00000   0.00002   1.89415
   A66        1.91848   0.00000  -0.00001  -0.00002  -0.00003   1.91845
   A67        1.90967   0.00000   0.00000  -0.00001  -0.00001   1.90966
   A68        1.91524   0.00000   0.00001   0.00000   0.00001   1.91525
   A69        1.87387   0.00000  -0.00001   0.00001   0.00000   1.87388
   A70        2.10347  -0.00002  -0.00001   0.00002   0.00000   2.10347
   A71        2.09389   0.00002   0.00001   0.00000   0.00001   2.09390
   A72        2.08581   0.00000   0.00000  -0.00001  -0.00001   2.08580
   A73        2.10704   0.00002  -0.00001   0.00002   0.00001   2.10706
   A74        2.09554  -0.00002   0.00001  -0.00002  -0.00001   2.09553
   A75        2.08035   0.00000   0.00000   0.00000   0.00000   2.08035
   A76        1.93476   0.00000   0.00000   0.00000   0.00000   1.93476
   A77        1.92217   0.00000   0.00000   0.00000   0.00000   1.92218
   A78        1.93204   0.00000   0.00000   0.00000   0.00000   1.93205
   A79        1.89225   0.00000   0.00000   0.00000   0.00000   1.89225
   A80        1.89006   0.00000   0.00000   0.00000  -0.00001   1.89006
   A81        1.89137   0.00000   0.00000   0.00000   0.00000   1.89136
   A82        1.93146   0.00000   0.00001   0.00001   0.00001   1.93147
   A83        1.92079   0.00000   0.00000   0.00000   0.00000   1.92079
   A84        1.93504   0.00000   0.00000   0.00001   0.00002   1.93506
   A85        1.89441   0.00000   0.00000  -0.00001  -0.00001   1.89440
   A86        1.88801   0.00000  -0.00001  -0.00001  -0.00002   1.88799
   A87        1.89304   0.00000   0.00000   0.00000  -0.00001   1.89304
   A88        2.10516   0.00001   0.00000   0.00001   0.00001   2.10517
   A89        2.07730   0.00000   0.00000   0.00000   0.00001   2.07731
   A90        2.10033  -0.00001   0.00000  -0.00001  -0.00002   2.10031
   A91        2.09558  -0.00001   0.00000   0.00000   0.00000   2.09558
   A92        2.09454   0.00001   0.00000   0.00001   0.00001   2.09455
   A93        2.09306   0.00000  -0.00001  -0.00001  -0.00001   2.09305
   A94        2.10123   0.00000   0.00000  -0.00001  -0.00001   2.10122
   A95        2.09283   0.00000   0.00000   0.00000   0.00000   2.09283
   A96        2.08912   0.00000   0.00000   0.00001   0.00001   2.08913
   A97        2.10056   0.00000   0.00000   0.00000   0.00001   2.10057
   A98        2.08804   0.00000   0.00000   0.00001   0.00001   2.08805
   A99        2.09459   0.00000  -0.00001  -0.00001  -0.00002   2.09456
   A100       2.09545  -0.00001   0.00000  -0.00002  -0.00002   2.09543
   A101       2.10708   0.00001   0.00000   0.00001   0.00001   2.10709
   A102       2.08063   0.00000   0.00000   0.00000   0.00001   2.08064
   A103       2.10984   0.00000   0.00000   0.00000   0.00000   2.10984
   A104       2.08927   0.00000   0.00000  -0.00001  -0.00001   2.08926
   A105       2.08403   0.00000   0.00001   0.00000   0.00001   2.08404
   A106       2.08756   0.00000   0.00000   0.00000  -0.00001   2.08755
   A107       2.10504   0.00000   0.00000   0.00000  -0.00001   2.10503
   A108       2.09058   0.00000   0.00001   0.00001   0.00001   2.09059
   A109       2.09663   0.00000   0.00000   0.00001   0.00001   2.09663
   A110       2.09333   0.00001   0.00000   0.00003   0.00003   2.09336
   A111       2.09323  -0.00001   0.00000  -0.00004  -0.00004   2.09320
   A112       2.09696   0.00000   0.00000  -0.00001  -0.00001   2.09695
   A113       2.09217   0.00000   0.00000   0.00000   0.00000   2.09217
   A114       2.09405   0.00000   0.00000   0.00001   0.00001   2.09406
   A115       2.09063   0.00000   0.00000   0.00000   0.00000   2.09063
   A116       2.09599   0.00000   0.00000   0.00000  -0.00001   2.09598
   A117       2.09657   0.00000   0.00000   0.00000   0.00001   2.09657
   A118       2.04522   0.00001  -0.00001   0.00000  -0.00001   2.04522
   A119       2.10046  -0.00001   0.00001  -0.00001   0.00001   2.10047
   A120       2.13729   0.00000   0.00000   0.00000   0.00000   2.13729
   A121       2.07952   0.00000   0.00000   0.00000   0.00000   2.07952
   A122       2.09763   0.00000  -0.00001   0.00002   0.00000   2.09763
   A123       2.10601   0.00000   0.00002  -0.00002   0.00000   2.10601
   A124       2.06634   0.00000   0.00001   0.00000   0.00001   2.06635
   A125       2.10989  -0.00001   0.00002  -0.00005  -0.00003   2.10987
   A126       2.10686   0.00001  -0.00003   0.00005   0.00002   2.10688
   A127       2.07663   0.00000   0.00000  -0.00001  -0.00001   2.07662
   A128       2.10422   0.00000  -0.00009   0.00009   0.00000   2.10421
   A129       2.10233   0.00000   0.00010  -0.00008   0.00002   2.10235
   A130       2.14235   0.00000   0.00000   0.00001   0.00000   2.14235
   A131       2.03364   0.00000  -0.00002   0.00000  -0.00001   2.03363
   A132       2.10718   0.00000   0.00002  -0.00001   0.00001   2.10719
   A133       1.82264   0.00000   0.00000  -0.00001   0.00000   1.82264
   A134       1.82087   0.00000  -0.00001   0.00001  -0.00001   1.82086
   A135       1.99098  -0.00001  -0.00003  -0.00001  -0.00004   1.99095
   A136       1.82309  -0.00001  -0.00001  -0.00001  -0.00002   1.82307
   A137       1.99799   0.00001   0.00007  -0.00003   0.00004   1.99803
   A138       1.98832   0.00001  -0.00003   0.00004   0.00002   1.98834
    D1        2.62110   0.00000   0.00015   0.00029   0.00044   2.62155
    D2       -0.66598   0.00000   0.00028   0.00040   0.00069  -0.66529
    D3        0.31703   0.00000   0.00016   0.00031   0.00047   0.31750
    D4       -2.97004   0.00001   0.00029   0.00042   0.00071  -2.96934
    D5       -1.66141   0.00000   0.00016   0.00030   0.00047  -1.66095
    D6        1.33469   0.00001   0.00029   0.00041   0.00071   1.33540
    D7        1.14744   0.00000   0.00002   0.00018   0.00020   1.14764
    D8       -1.97279   0.00001   0.00004   0.00025   0.00029  -1.97250
    D9       -2.96446   0.00000   0.00001   0.00019   0.00021  -2.96425
   D10        0.19850   0.00000   0.00004   0.00027   0.00031   0.19880
   D11       -0.89106   0.00000   0.00000   0.00018   0.00019  -0.89087
   D12        2.27190   0.00000   0.00002   0.00026   0.00028   2.27218
   D13       -0.71597   0.00000   0.00002  -0.00025  -0.00023  -0.71620
   D14        1.41815   0.00000   0.00002  -0.00027  -0.00026   1.41789
   D15       -2.80915   0.00000   0.00001  -0.00029  -0.00028  -2.80943
   D16       -2.88587   0.00001  -0.00009   0.00030   0.00021  -2.88566
   D17        0.29918   0.00001  -0.00010   0.00034   0.00024   0.29942
   D18       -0.74152  -0.00001  -0.00045  -0.00041  -0.00086  -0.74238
   D19        2.48564  -0.00001  -0.00041  -0.00031  -0.00072   2.48492
   D20       -0.90272   0.00001  -0.00028  -0.00002  -0.00030  -0.90302
   D21        2.24608   0.00001  -0.00031  -0.00004  -0.00035   2.24573
   D22        2.37433   0.00001  -0.00040  -0.00012  -0.00053   2.37381
   D23       -0.76005   0.00001  -0.00043  -0.00014  -0.00058  -0.76063
   D24       -3.11587   0.00000   0.00006   0.00008   0.00014  -3.11574
   D25        0.00387   0.00000   0.00003   0.00000   0.00004   0.00391
   D26       -0.00533   0.00000  -0.00002   0.00005   0.00003  -0.00530
   D27       -3.14114   0.00000   0.00000   0.00010   0.00010  -3.14103
   D28        0.72948   0.00000   0.00009   0.00006   0.00015   0.72963
   D29       -1.36585   0.00000   0.00011   0.00009   0.00019  -1.36566
   D30        2.87209   0.00000   0.00010   0.00005   0.00015   2.87224
   D31       -1.35547   0.00000   0.00012   0.00010   0.00022  -1.35525
   D32        2.83238   0.00001   0.00013   0.00013   0.00026   2.83264
   D33        0.78714   0.00000   0.00013   0.00009   0.00021   0.78735
   D34        2.76755   0.00000   0.00009   0.00005   0.00015   2.76770
   D35        0.67222   0.00000   0.00011   0.00008   0.00019   0.67241
   D36       -1.37302   0.00000   0.00010   0.00004   0.00014  -1.37288
   D37        2.87942   0.00000   0.00021  -0.00025  -0.00005   2.87937
   D38        0.75770   0.00000   0.00019  -0.00024  -0.00005   0.75765
   D39       -1.26326   0.00000   0.00020  -0.00023  -0.00004  -1.26330
   D40       -1.26351  -0.00001   0.00018  -0.00030  -0.00012  -1.26362
   D41        2.89796  -0.00001   0.00017  -0.00029  -0.00012   2.89784
   D42        0.87700   0.00000   0.00017  -0.00028  -0.00010   0.87690
   D43        0.89171   0.00000   0.00021  -0.00022  -0.00001   0.89170
   D44       -1.23001   0.00000   0.00019  -0.00021  -0.00001  -1.23002
   D45        3.03222   0.00001   0.00020  -0.00020   0.00000   3.03222
   D46        0.80827   0.00000  -0.00013  -0.00018  -0.00031   0.80796
   D47        2.93843   0.00000  -0.00012  -0.00011  -0.00023   2.93820
   D48       -1.30526   0.00000  -0.00012  -0.00012  -0.00025  -1.30551
   D49       -1.30403   0.00000  -0.00012  -0.00016  -0.00028  -1.30431
   D50        0.82613   0.00000  -0.00011  -0.00009  -0.00020   0.82593
   D51        2.86562   0.00000  -0.00011  -0.00011  -0.00022   2.86540
   D52        2.81297  -0.00001  -0.00015  -0.00021  -0.00036   2.81260
   D53       -1.34006  -0.00001  -0.00014  -0.00014  -0.00028  -1.34034
   D54        0.69943  -0.00001  -0.00014  -0.00016  -0.00030   0.69913
   D55        2.86102   0.00000  -0.00009   0.00015   0.00005   2.86107
   D56       -0.36719   0.00000  -0.00014   0.00005  -0.00009  -0.36728
   D57       -1.30518   0.00000  -0.00010   0.00015   0.00005  -1.30513
   D58        1.74980   0.00000  -0.00015   0.00006  -0.00009   1.74971
   D59        0.73139   0.00000  -0.00011   0.00014   0.00003   0.73143
   D60       -2.49682   0.00000  -0.00015   0.00004  -0.00010  -2.49692
   D61       -3.03284   0.00001   0.00014  -0.00008   0.00006  -3.03278
   D62        1.11835   0.00001   0.00015  -0.00011   0.00004   1.11839
   D63       -0.93671   0.00000   0.00014  -0.00011   0.00003  -0.93668
   D64       -0.92662   0.00001   0.00014  -0.00011   0.00003  -0.92659
   D65       -3.05862   0.00000   0.00015  -0.00014   0.00001  -3.05861
   D66        1.16951   0.00000   0.00015  -0.00014   0.00000   1.16951
   D67        1.12244   0.00000   0.00014  -0.00012   0.00002   1.12246
   D68       -1.00955   0.00000   0.00015  -0.00015   0.00000  -1.00955
   D69       -3.06461  -0.00001   0.00015  -0.00016  -0.00001  -3.06462
   D70       -3.13312   0.00000  -0.00013  -0.00029  -0.00041  -3.13353
   D71       -1.01664   0.00000  -0.00013  -0.00029  -0.00042  -1.01706
   D72        1.03114   0.00000  -0.00014  -0.00031  -0.00045   1.03070
   D73        1.03823   0.00000  -0.00014  -0.00034  -0.00048   1.03775
   D74       -3.12848   0.00000  -0.00014  -0.00035  -0.00049  -3.12897
   D75       -1.08070   0.00000  -0.00015  -0.00036  -0.00051  -1.08121
   D76       -1.02501   0.00000  -0.00013  -0.00033  -0.00046  -1.02547
   D77        1.09147   0.00000  -0.00013  -0.00034  -0.00047   1.09100
   D78        3.13925   0.00000  -0.00014  -0.00036  -0.00049   3.13876
   D79       -0.12564   0.00000   0.00000  -0.00006  -0.00005  -0.12569
   D80        2.99313   0.00000   0.00002  -0.00008  -0.00006   2.99306
   D81        3.10631   0.00000   0.00005   0.00005   0.00010   3.10640
   D82       -0.05811   0.00000   0.00006   0.00002   0.00009  -0.05803
   D83        0.99175   0.00001  -0.00002   0.00002   0.00000   0.99175
   D84       -1.19511   0.00001  -0.00001   0.00002   0.00001  -1.19510
   D85        3.04294   0.00001  -0.00002   0.00000  -0.00002   3.04292
   D86       -2.12750   0.00001  -0.00003   0.00004   0.00001  -2.12749
   D87        1.96883   0.00001  -0.00002   0.00004   0.00002   1.96885
   D88       -0.07631   0.00000  -0.00003   0.00002  -0.00001  -0.07632
   D89        0.11627   0.00000   0.00006  -0.00022  -0.00015   0.11612
   D90       -2.97444   0.00000   0.00006  -0.00018  -0.00012  -2.97455
   D91       -3.04570   0.00000   0.00007  -0.00024  -0.00016  -3.04587
   D92        0.14677   0.00000   0.00007  -0.00020  -0.00013   0.14665
   D93       -1.97498   0.00000  -0.00015  -0.00039  -0.00054  -1.97552
   D94        1.19064   0.00000  -0.00013  -0.00040  -0.00053   1.19011
   D95        0.15649   0.00000  -0.00015  -0.00038  -0.00054   0.15595
   D96       -2.96107   0.00000  -0.00014  -0.00039  -0.00053  -2.96161
   D97        2.19547   0.00000  -0.00016  -0.00039  -0.00054   2.19493
   D98       -0.92209   0.00000  -0.00014  -0.00040  -0.00054  -0.92263
   D99        1.30774   0.00000   0.00005  -0.00015  -0.00009   1.30765
   D100      -2.86794   0.00000   0.00006  -0.00015  -0.00009  -2.86803
   D101      -0.82338   0.00000   0.00006  -0.00014  -0.00009  -0.82347
   D102      -2.79549  -0.00001   0.00004  -0.00015  -0.00011  -2.79559
   D103      -0.68798  -0.00001   0.00005  -0.00015  -0.00010  -0.68808
   D104       1.35658  -0.00001   0.00004  -0.00014  -0.00010   1.35648
   D105      -0.74764   0.00000   0.00005  -0.00013  -0.00008  -0.74772
   D106       1.35987   0.00000   0.00006  -0.00013  -0.00007   1.35980
   D107      -2.87876   0.00000   0.00006  -0.00013  -0.00007  -2.87883
   D108       1.33994   0.00000   0.00014  -0.00004   0.00010   1.34004
   D109      -1.79596   0.00001   0.00016  -0.00008   0.00008  -1.79588
   D110      -0.86001   0.00001   0.00016  -0.00003   0.00013  -0.85988
   D111       2.28727   0.00001   0.00019  -0.00007   0.00012   2.28739
   D112      -2.90084   0.00000   0.00015  -0.00003   0.00011  -2.90073
   D113       0.24644   0.00000   0.00017  -0.00007   0.00010   0.24654
   D114      -1.04401   0.00000  -0.00009  -0.00015  -0.00024  -1.04426
   D115      -3.13811   0.00000  -0.00009  -0.00015  -0.00024  -3.13836
   D116       1.05382   0.00000  -0.00009  -0.00016  -0.00025   1.05357
   D117       3.12869   0.00000  -0.00009  -0.00014  -0.00022   3.12847
   D118       1.03459   0.00000  -0.00009  -0.00014  -0.00022   1.03436
   D119      -1.05667   0.00000  -0.00009  -0.00014  -0.00023  -1.05689
   D120       1.08113   0.00000  -0.00008  -0.00010  -0.00018   1.08095
   D121      -1.01297   0.00000  -0.00008  -0.00011  -0.00018  -1.01315
   D122      -3.10422   0.00000  -0.00008  -0.00011  -0.00018  -3.10441
   D123      -1.00873   0.00000  -0.00002  -0.00054  -0.00056  -1.00929
   D124      -3.10250   0.00000  -0.00003  -0.00053  -0.00056  -3.10306
   D125       1.08632   0.00000  -0.00003  -0.00054  -0.00056   1.08576
   D126      -3.10716   0.00000  -0.00005  -0.00054  -0.00059  -3.10775
   D127       1.08225   0.00000  -0.00005  -0.00054  -0.00058   1.08167
   D128      -1.01211   0.00000  -0.00005  -0.00054  -0.00059  -1.01270
   D129       1.12425   0.00000  -0.00004  -0.00055  -0.00059   1.12366
   D130      -0.96952   0.00000  -0.00004  -0.00055  -0.00059  -0.97011
   D131      -3.06389   0.00000  -0.00004  -0.00055  -0.00059  -3.06448
   D132      -3.07948   0.00000  -0.00001  -0.00009  -0.00011  -3.07958
   D133       0.03213   0.00000  -0.00006  -0.00007  -0.00014   0.03199
   D134       0.05645   0.00000  -0.00004  -0.00005  -0.00009   0.05636
   D135      -3.11513   0.00000  -0.00009  -0.00003  -0.00012  -3.11525
   D136       3.12375   0.00000  -0.00001   0.00009   0.00008   3.12382
   D137      -0.01606   0.00000  -0.00002   0.00011   0.00009  -0.01597
   D138      -0.01221   0.00000   0.00001   0.00005   0.00006  -0.01215
   D139       3.13116   0.00000   0.00001   0.00007   0.00008   3.13124
   D140      -3.11405   0.00000   0.00003  -0.00004  -0.00002  -3.11406
   D141       0.02986   0.00000   0.00004  -0.00005  -0.00001   0.02985
   D142       0.00373   0.00000   0.00001  -0.00004  -0.00002   0.00370
   D143      -3.13555   0.00000   0.00002  -0.00004  -0.00002  -3.13557
   D144       3.11798   0.00000  -0.00002   0.00003   0.00001   3.11799
   D145      -0.02326   0.00000  -0.00002   0.00005   0.00003  -0.02323
   D146       0.00005   0.00000  -0.00001   0.00002   0.00002   0.00006
   D147      -3.14119   0.00000  -0.00001   0.00004   0.00003  -3.14116
   D148       3.08417   0.00000   0.00001  -0.00001   0.00001   3.08418
   D149      -0.06452   0.00000   0.00004   0.00002   0.00006  -0.06446
   D150      -0.02704   0.00000   0.00007  -0.00003   0.00004  -0.02701
   D151       3.10745   0.00000   0.00009   0.00000   0.00009   3.10754
   D152      -0.02369   0.00000   0.00001  -0.00001   0.00000  -0.02369
   D153       3.12792   0.00000   0.00002  -0.00004  -0.00002   3.12790
   D154       3.11612   0.00000   0.00001  -0.00003  -0.00002   3.11611
   D155      -0.01546   0.00000   0.00003  -0.00006  -0.00003  -0.01549
   D156      -0.00429   0.00000  -0.00001   0.00002   0.00001  -0.00428
   D157       3.13616   0.00000  -0.00001   0.00002   0.00002   3.13617
   D158       3.13500   0.00000  -0.00002   0.00002   0.00001   3.13500
   D159      -0.00774   0.00000  -0.00002   0.00003   0.00001  -0.00773
   D160      -0.00327   0.00000   0.00000   0.00000   0.00000  -0.00328
   D161       3.13967   0.00000   0.00000   0.00001   0.00001   3.13967
   D162       3.13796   0.00000   0.00000  -0.00001  -0.00002   3.13794
   D163      -0.00228   0.00000   0.00000  -0.00001  -0.00001  -0.00229
   D164      -3.12032   0.00000   0.00001   0.00005   0.00005  -3.12027
   D165       0.02454   0.00000   0.00000   0.00008   0.00008   0.02462
   D166       0.02842   0.00000  -0.00002   0.00002   0.00000   0.02842
   D167      -3.10990   0.00000  -0.00003   0.00006   0.00003  -3.10988
   D168       0.01526   0.00000   0.00000  -0.00002  -0.00003   0.01524
   D169      -3.12957   0.00000   0.00001  -0.00006  -0.00005  -3.12962
   D170      -3.13631   0.00000  -0.00002   0.00000  -0.00002  -3.13633
   D171       0.00204   0.00000  -0.00001  -0.00003  -0.00004   0.00200
   D172       0.00104   0.00000   0.00000   0.00000   0.00000   0.00104
   D173      -3.14114   0.00000   0.00000   0.00000   0.00000  -3.14114
   D174      -3.13941   0.00000   0.00000   0.00000   0.00000  -3.13941
   D175       0.00160   0.00000   0.00000   0.00000  -0.00001   0.00160
   D176       0.00273   0.00000   0.00001  -0.00002  -0.00001   0.00272
   D177      -3.13828   0.00000   0.00001  -0.00001   0.00000  -3.13829
   D178      -3.14021   0.00000   0.00001  -0.00002  -0.00001  -3.14023
   D179       0.00196   0.00000   0.00001  -0.00002  -0.00001   0.00195
   D180       3.11847  -0.00001  -0.00004  -0.00014  -0.00018   3.11829
   D181      -0.03008  -0.00001  -0.00006  -0.00015  -0.00021  -0.03029
   D182      -0.00060   0.00000  -0.00001  -0.00006  -0.00008  -0.00068
   D183       3.13403   0.00000  -0.00003  -0.00008  -0.00011   3.13392
   D184      -0.00129   0.00000  -0.00002   0.00007   0.00005  -0.00124
   D185       3.12658   0.00000  -0.00003   0.00007   0.00004   3.12663
   D186      -3.13589   0.00000  -0.00001   0.00008   0.00008  -3.13581
   D187      -0.00802   0.00000  -0.00001   0.00009   0.00008  -0.00794
   D188      -0.00006   0.00000   0.00004  -0.00002   0.00002  -0.00004
   D189       3.14117   0.00000   0.00006   0.00007   0.00013   3.14129
   D190      -3.12795   0.00000   0.00004  -0.00002   0.00002  -3.12793
   D191       0.01327   0.00000   0.00006   0.00007   0.00013   0.01340
   D192       0.00350   0.00000  -0.00002  -0.00004  -0.00006   0.00344
   D193       3.13906   0.00000  -0.00004  -0.00009  -0.00013   3.13893
   D194      -3.13773   0.00000  -0.00004  -0.00013  -0.00017  -3.13789
   D195      -0.00216   0.00000  -0.00006  -0.00019  -0.00024  -0.00240
   D196       1.45258   0.00000  -0.00063   0.00147   0.00084   1.45342
   D197      -2.73243   0.00000  -0.00059   0.00144   0.00084  -2.73159
   D198      -0.63574   0.00000  -0.00057   0.00144   0.00087  -0.63487
   D199      -1.68939   0.00000  -0.00061   0.00157   0.00096  -1.68844
   D200       0.40879   0.00000  -0.00057   0.00153   0.00095   0.40974
   D201       2.50548   0.00000  -0.00055   0.00153   0.00098   2.50646
         Item               Value     Threshold  Converged?
 Maximum Force            0.000034     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.002825     0.001800     NO 
 RMS     Displacement     0.000489     0.001200     YES
 Predicted change in Energy=-4.165793D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.630171   -2.729648   -1.384481
      2          9           0       -7.059198    1.175350   -1.094362
      3          9           0       -6.961975    0.513100    0.969981
      4          9           0       -5.821173    2.246372    0.330070
      5          8           0        4.285299    1.353020    0.492586
      6          8           0        2.317339   -1.652283   -1.662742
      7          8           0        4.898263   -0.047392    2.018031
      8          8           0       -2.120619   -3.628783   -2.338089
      9          8           0       -0.543355   -1.925202   -1.795739
     10          7           0       -1.372059   -3.472900    0.014173
     11          7           0       -4.012176   -2.122939   -0.369728
     12          6           0        3.316700    1.771205   -0.489659
     13          6           0        3.025780    0.673480   -1.512729
     14          6           0        2.050142    2.170634    0.283689
     15          6           0        3.946460    2.991506   -1.177760
     16          6           0        2.903028   -0.678962   -0.896488
     17          6           0        3.432728   -0.969701    0.318336
     18          6           0        1.051830    2.968853   -0.529520
     19          6           0        3.330075   -2.278038    1.042539
     20          6           0        5.395259    2.791949   -1.568315
     21          6           0        4.210842    0.075082    1.000708
     22          6           0        3.870179   -3.448098    0.222870
     23          6           0        1.915832   -2.527721    1.485307
     24          6           0       -0.078548    3.450951    0.313070
     25          6           0        5.952560    4.028306   -2.226545
     26          6           0        5.376742   -3.451950    0.179613
     27          6           0        0.949890   -2.949786    0.569222
     28          6           0        1.557145   -2.330760    2.823555
     29          6           0       -1.374535    2.963468    0.116875
     30          6           0        0.144035    4.424051    1.296082
     31          6           0       -0.392109   -3.112805    0.965564
     32          6           0        0.241278   -2.541278    3.232115
     33          6           0       -0.738191   -2.920708    2.319149
     34          6           0       -2.433186    3.443607    0.887541
     35          6           0       -0.913542    4.899503    2.068206
     36          6           0       -2.204870    4.411419    1.864453
     37          6           0       -2.921205   -1.613898   -0.993697
     38          6           0       -2.818628   -0.259417   -1.345990
     39          6           0       -3.878257    0.605315   -1.046306
     40          6           0       -4.999761    0.081985   -0.407472
     41          6           0       -5.025743   -1.294476   -0.087673
     42          6           0       -6.180035    0.977726   -0.058145
     43          1           0        3.858095    0.628044   -2.269076
     44          1           0        2.084776    0.933761   -2.066744
     45          1           0        2.370829    2.775183    1.175080
     46          1           0        1.562765    1.237474    0.671244
     47          1           0        3.336511    3.225805   -2.089380
     48          1           0        3.877742    3.864798   -0.476583
     49          1           0        0.659347    2.341961   -1.374146
     50          1           0        1.557825    3.863174   -0.986189
     51          1           0        3.973237   -2.201248    1.973734
     52          1           0        5.995204    2.544975   -0.651594
     53          1           0        5.489366    1.920584   -2.268217
     54          1           0        3.507749   -4.404609    0.684931
     55          1           0        3.461311   -3.404507   -0.820972
     56          1           0        5.376067    4.281859   -3.148965
     57          1           0        7.019843    3.864213   -2.511442
     58          1           0        5.904010    4.901448   -1.531713
     59          1           0        1.541662   -1.270763   -2.112756
     60          1           0        5.761306   -2.493245   -0.245034
     61          1           0        5.739363   -4.293729   -0.458459
     62          1           0        5.803978   -3.575318    1.204355
     63          1           0        1.247246   -3.126938   -0.479394
     64          1           0        2.314345   -2.007486    3.554846
     65          1           0       -1.561836    2.194554   -0.648487
     66          1           0        1.160970    4.813058    1.456340
     67          1           0       -0.031536   -2.397102    4.288840
     68          1           0       -1.773670   -3.071049    2.659445
     69          1           0       -3.451976    3.058103    0.723240
     70          1           0       -0.729472    5.662374    2.839168
     71          1           0       -3.040021    4.789278    2.472085
     72          1           0       -1.994259   -4.179466    0.342798
     73          1           0       -1.910248    0.116228   -1.846460
     74          1           0       -3.822239    1.677418   -1.297470
     75          1           0       -5.901582   -1.740506    0.422424
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979651      0.0538771      0.0412904
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.6815115048 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440984248299     A.U. after    9 cycles
             Convg  =    0.9528D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000014161   -0.000007712   -0.000001185
      2        9           0.000002059    0.000001313   -0.000002645
      3        9          -0.000001974    0.000001754    0.000000340
      4        9           0.000001540   -0.000001122    0.000002683
      5        8          -0.000000715    0.000000850   -0.000016441
      6        8           0.000006355    0.000007375   -0.000001525
      7        8           0.000006292    0.000002075    0.000002924
      8        8           0.000006419    0.000004603   -0.000007370
      9        8           0.000011929    0.000001426    0.000003292
     10        7          -0.000012532   -0.000007882    0.000007286
     11        7           0.000008584   -0.000007035    0.000001466
     12        6          -0.000006401   -0.000004781   -0.000002272
     13        6          -0.000004737   -0.000005622   -0.000005491
     14        6           0.000000102    0.000004274    0.000005838
     15        6          -0.000000502    0.000010056    0.000001549
     16        6          -0.000005703   -0.000002653    0.000017312
     17        6           0.000000904    0.000005795   -0.000002206
     18        6           0.000003271   -0.000003863   -0.000000564
     19        6          -0.000010581   -0.000015314    0.000002783
     20        6           0.000010010   -0.000003912    0.000003331
     21        6          -0.000002958   -0.000002024   -0.000001220
     22        6           0.000003723    0.000011673   -0.000007386
     23        6           0.000003344    0.000000034   -0.000002433
     24        6           0.000010222    0.000003669   -0.000007941
     25        6           0.000001784   -0.000000426    0.000000149
     26        6           0.000002444    0.000000292   -0.000000802
     27        6           0.000010290   -0.000006844    0.000001747
     28        6          -0.000000096    0.000001693    0.000003073
     29        6          -0.000002854   -0.000000188    0.000004298
     30        6          -0.000003341   -0.000001683    0.000001086
     31        6          -0.000001846    0.000007010   -0.000004725
     32        6           0.000002464   -0.000002267   -0.000001173
     33        6          -0.000002072   -0.000002622    0.000000164
     34        6          -0.000003294    0.000003750   -0.000002358
     35        6          -0.000003555    0.000000408    0.000001087
     36        6           0.000003223   -0.000001318   -0.000000730
     37        6          -0.000013637   -0.000000144   -0.000001296
     38        6           0.000000848    0.000017245   -0.000006804
     39        6           0.000011971   -0.000006845    0.000013886
     40        6          -0.000014318   -0.000013003   -0.000013832
     41        6           0.000007499    0.000008573    0.000005387
     42        6          -0.000002132    0.000003579    0.000003501
     43        1          -0.000002559   -0.000000023    0.000002655
     44        1          -0.000003213   -0.000000014    0.000002078
     45        1           0.000002085    0.000001513   -0.000001043
     46        1          -0.000000837   -0.000003020    0.000000100
     47        1          -0.000001390    0.000002540    0.000003595
     48        1           0.000000342    0.000001869   -0.000000077
     49        1          -0.000003176   -0.000000187    0.000002210
     50        1          -0.000000341   -0.000001381    0.000000337
     51        1          -0.000001634   -0.000000148   -0.000002070
     52        1           0.000002339    0.000000120   -0.000000747
     53        1           0.000001880   -0.000000786    0.000003006
     54        1          -0.000003169    0.000000484   -0.000002162
     55        1          -0.000000818   -0.000002421    0.000002999
     56        1          -0.000001002    0.000000681    0.000000265
     57        1           0.000000299   -0.000001049    0.000000788
     58        1           0.000000420   -0.000000210   -0.000001314
     59        1           0.000003960   -0.000000776   -0.000000420
     60        1          -0.000000467    0.000001363    0.000000443
     61        1          -0.000000547   -0.000000384    0.000001097
     62        1          -0.000001455   -0.000000895   -0.000000719
     63        1           0.000000372   -0.000000618   -0.000000083
     64        1           0.000000753   -0.000003309    0.000000424
     65        1           0.000000454   -0.000001087   -0.000001968
     66        1           0.000000010    0.000000211   -0.000000800
     67        1          -0.000000498    0.000001892    0.000000274
     68        1          -0.000000203    0.000002764   -0.000000652
     69        1           0.000002150   -0.000003013    0.000003222
     70        1           0.000000308    0.000000028   -0.000000492
     71        1           0.000000209    0.000000983    0.000000446
     72        1           0.000002510    0.000005045   -0.000003216
     73        1          -0.000001555   -0.000002702    0.000005430
     74        1          -0.000001039    0.000004788   -0.000007425
     75        1          -0.000002056   -0.000002444    0.000001036
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017312 RMS     0.000004917

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000019765 RMS     0.000004429
 Search for a local minimum.
 Step number  64 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   47   48   52   53   54
                                                     55   56   57   58   59
                                                     60   61   62   63   64
 DE= -5.02D-08 DEPred=-4.17D-08 R= 1.21D+00
 Trust test= 1.21D+00 RLast= 4.33D-03 DXMaxT set to 3.02D-01
     Eigenvalues ---    0.00036   0.00095   0.00187   0.00214   0.00250
     Eigenvalues ---    0.00312   0.00392   0.00430   0.00474   0.00497
     Eigenvalues ---    0.00538   0.00600   0.00791   0.00988   0.01155
     Eigenvalues ---    0.01239   0.01442   0.01547   0.01585   0.01633
     Eigenvalues ---    0.01749   0.01821   0.01878   0.01937   0.02014
     Eigenvalues ---    0.02101   0.02128   0.02154   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02158   0.02159   0.02166   0.02172
     Eigenvalues ---    0.02180   0.02188   0.02215   0.02247   0.02273
     Eigenvalues ---    0.02284   0.02388   0.02445   0.02861   0.03144
     Eigenvalues ---    0.03707   0.03738   0.03787   0.03861   0.04035
     Eigenvalues ---    0.04447   0.04704   0.04853   0.04902   0.04959
     Eigenvalues ---    0.05043   0.05211   0.05374   0.05574   0.05619
     Eigenvalues ---    0.05655   0.05689   0.05696   0.05725   0.05807
     Eigenvalues ---    0.06469   0.07291   0.07493   0.08235   0.08314
     Eigenvalues ---    0.08430   0.08543   0.08616   0.09342   0.09574
     Eigenvalues ---    0.10058   0.10233   0.10711   0.10871   0.11194
     Eigenvalues ---    0.12106   0.12228   0.12296   0.12368   0.12618
     Eigenvalues ---    0.12979   0.13868   0.15383   0.15783   0.15862
     Eigenvalues ---    0.15960   0.15983   0.15993   0.15996   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16007
     Eigenvalues ---    0.16009   0.16029   0.16049   0.16066   0.16125
     Eigenvalues ---    0.16457   0.16793   0.17925   0.18379   0.19019
     Eigenvalues ---    0.20296   0.20904   0.21462   0.21900   0.21971
     Eigenvalues ---    0.22012   0.22120   0.22263   0.22415   0.22612
     Eigenvalues ---    0.22818   0.23251   0.23388   0.23530   0.23572
     Eigenvalues ---    0.23779   0.23806   0.24614   0.24772   0.24874
     Eigenvalues ---    0.25095   0.25360   0.25404   0.26061   0.26392
     Eigenvalues ---    0.26850   0.27980   0.28413   0.29567   0.29634
     Eigenvalues ---    0.29807   0.29952   0.30370   0.30448   0.31498
     Eigenvalues ---    0.32009   0.32767   0.33137   0.33296   0.33844
     Eigenvalues ---    0.33921   0.33943   0.33992   0.34063   0.34107
     Eigenvalues ---    0.34144   0.34188   0.34248   0.34255   0.34264
     Eigenvalues ---    0.34272   0.34284   0.34285   0.34323   0.34367
     Eigenvalues ---    0.34508   0.34565   0.34971   0.35182   0.35189
     Eigenvalues ---    0.35213   0.35222   0.35267   0.35272   0.35276
     Eigenvalues ---    0.35327   0.35517   0.35602   0.35733   0.36131
     Eigenvalues ---    0.36288   0.37731   0.38548   0.39672   0.40627
     Eigenvalues ---    0.41832   0.42371   0.42784   0.42931   0.44499
     Eigenvalues ---    0.44836   0.45398   0.45791   0.46000   0.46283
     Eigenvalues ---    0.46466   0.46488   0.46602   0.46708   0.47709
     Eigenvalues ---    0.48139   0.48637   0.50173   0.51175   0.51682
     Eigenvalues ---    0.52240   0.52780   0.53375   0.53750   0.55154
     Eigenvalues ---    0.57324   0.62952   0.67501   0.71307   0.80074
     Eigenvalues ---    0.88098   0.95297   0.99007   1.559101000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    64   63   62   61   60
 RFO step:  Lambda=-1.32056221D-08.
 DIIS coeffs:      1.47277     -0.26622     -0.37997      0.12815      0.04527
 Iteration  1 RMS(Cart)=  0.00047310 RMS(Int)=  0.00000008
 Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64450   0.00001   0.00001   0.00000   0.00001   2.64451
    R2        2.67076  -0.00001   0.00000  -0.00001  -0.00001   2.67075
    R3        3.03257   0.00000  -0.00002   0.00002   0.00000   3.03257
    R4        3.30804   0.00000   0.00000  -0.00002  -0.00002   3.30801
    R5        2.59501   0.00000   0.00001   0.00000   0.00001   2.59501
    R6        2.59406   0.00000   0.00000   0.00001   0.00000   2.59406
    R7        2.59723   0.00000   0.00000   0.00000   0.00000   2.59722
    R8        2.72401  -0.00001   0.00000   0.00000   0.00000   2.72401
    R9        2.60265   0.00000  -0.00001   0.00001   0.00000   2.60265
   R10        2.58936   0.00001   0.00001   0.00002   0.00003   2.58939
   R11        1.84163   0.00000   0.00000   0.00001   0.00001   1.84164
   R12        2.33172   0.00000   0.00000   0.00000  -0.00001   2.33172
   R13        2.66921  -0.00001   0.00000  -0.00001  -0.00001   2.66920
   R14        1.88439   0.00000   0.00000   0.00000   0.00001   1.88440
   R15        2.56243   0.00001   0.00001   0.00002   0.00002   2.56245
   R16        2.53056   0.00000  -0.00001  -0.00001  -0.00002   2.53054
   R17        2.88844  -0.00001   0.00000  -0.00001  -0.00001   2.88843
   R18        2.90415   0.00000   0.00000  -0.00001  -0.00001   2.90413
   R19        2.90257  -0.00002  -0.00003   0.00000  -0.00003   2.90253
   R20        2.81811   0.00000  -0.00001   0.00003   0.00002   2.81814
   R21        2.12699   0.00000   0.00000   0.00000   0.00000   2.12699
   R22        2.12135   0.00000  -0.00001   0.00000  -0.00002   2.12134
   R23        2.86285   0.00001   0.00001  -0.00001   0.00001   2.86286
   R24        2.12365   0.00000   0.00000   0.00000   0.00000   2.12365
   R25        2.11997   0.00000   0.00000   0.00000  -0.00001   2.11996
   R26        2.86053  -0.00002  -0.00002  -0.00002  -0.00003   2.86050
   R27        2.11952   0.00000  -0.00001   0.00000  -0.00001   2.11951
   R28        2.12038   0.00000   0.00000   0.00000   0.00000   2.12038
   R29        2.56398  -0.00001  -0.00001  -0.00001  -0.00002   2.56396
   R30        2.83254  -0.00002  -0.00002  -0.00001  -0.00003   2.83252
   R31        2.77903  -0.00001   0.00001   0.00001   0.00001   2.77905
   R32        2.81571   0.00000   0.00000  -0.00001  -0.00001   2.81570
   R33        2.12157   0.00000  -0.00001   0.00000  -0.00001   2.12156
   R34        2.12490   0.00000   0.00001   0.00000   0.00000   2.12491
   R35        2.88616   0.00001   0.00003   0.00001   0.00004   2.88620
   R36        2.83992   0.00000   0.00001   0.00001   0.00001   2.83993
   R37        2.14355   0.00000   0.00000   0.00000   0.00000   2.14355
   R38        2.84868   0.00000   0.00000   0.00000  -0.00001   2.84868
   R39        2.12231   0.00000   0.00000   0.00000   0.00000   2.12231
   R40        2.11952   0.00000   0.00000   0.00000   0.00000   2.11952
   R41        2.84817   0.00000   0.00000  -0.00001  -0.00001   2.84816
   R42        2.12102   0.00000  -0.00001   0.00000  -0.00001   2.12101
   R43        2.12010   0.00000  -0.00001   0.00000  -0.00001   2.12009
   R44        2.63913   0.00000   0.00000   0.00000   0.00001   2.63913
   R45        2.64451   0.00000   0.00000   0.00000   0.00000   2.64451
   R46        2.64272   0.00000   0.00000   0.00000  -0.00001   2.64271
   R47        2.64749   0.00000   0.00000   0.00001   0.00001   2.64750
   R48        2.11066   0.00000   0.00000   0.00000   0.00000   2.11066
   R49        2.11040   0.00000   0.00000   0.00000   0.00000   2.11040
   R50        2.11069   0.00000   0.00000   0.00000   0.00000   2.11069
   R51        2.11052   0.00000   0.00000   0.00000   0.00000   2.11052
   R52        2.11043   0.00000   0.00000   0.00000   0.00000   2.11043
   R53        2.11096   0.00000   0.00000   0.00000   0.00000   2.11096
   R54        2.66218  -0.00002  -0.00002   0.00001  -0.00001   2.66217
   R55        2.08676   0.00000   0.00000   0.00000   0.00000   2.08676
   R56        2.63395   0.00000   0.00001   0.00000   0.00000   2.63395
   R57        2.08097   0.00000   0.00000   0.00000   0.00000   2.08097
   R58        2.63561   0.00000   0.00000   0.00000  -0.00001   2.63561
   R59        2.08049   0.00000   0.00000   0.00001   0.00000   2.08050
   R60        2.63256   0.00000   0.00000   0.00000   0.00000   2.63256
   R61        2.07970   0.00000   0.00000   0.00000   0.00000   2.07970
   R62        2.66503   0.00000   0.00001  -0.00001   0.00000   2.66503
   R63        2.62993   0.00000  -0.00001   0.00000  -0.00001   2.62993
   R64        2.08031   0.00000   0.00000   0.00000   0.00000   2.08031
   R65        2.07923   0.00000   0.00000   0.00000   0.00000   2.07923
   R66        2.63422   0.00000   0.00000   0.00000   0.00000   2.63422
   R67        2.08174   0.00000   0.00000   0.00000   0.00001   2.08175
   R68        2.63701   0.00000   0.00000   0.00000   0.00000   2.63701
   R69        2.07890   0.00000   0.00000   0.00000   0.00000   2.07890
   R70        2.07824   0.00000   0.00000   0.00000   0.00000   2.07824
   R71        2.65185  -0.00001  -0.00001  -0.00001  -0.00002   2.65183
   R72        2.64588   0.00000   0.00001   0.00002   0.00003   2.64591
   R73        2.08448   0.00000   0.00000   0.00000   0.00000   2.08447
   R74        2.63192  -0.00001  -0.00001  -0.00002  -0.00003   2.63189
   R75        2.08353   0.00000   0.00000   0.00000  -0.00001   2.08352
   R76        2.67087   0.00001   0.00000   0.00004   0.00004   2.67091
   R77        2.87675   0.00000  -0.00001   0.00001   0.00000   2.87674
   R78        2.09260   0.00000   0.00000   0.00000   0.00000   2.09260
    A1        2.02298   0.00000   0.00002  -0.00001   0.00001   2.02299
    A2        1.93125   0.00000  -0.00002   0.00000  -0.00002   1.93124
    A3        1.87881   0.00000   0.00000   0.00000   0.00000   1.87881
    A4        1.97529   0.00000  -0.00004   0.00004   0.00000   1.97529
    A5        1.84347  -0.00001  -0.00001  -0.00002  -0.00003   1.84344
    A6        1.79185   0.00001   0.00007  -0.00002   0.00004   1.79189
    A7        2.07631   0.00000  -0.00003  -0.00003  -0.00006   2.07625
    A8        1.89690   0.00000  -0.00002   0.00001  -0.00001   1.89689
    A9        2.19021   0.00000   0.00000   0.00005   0.00005   2.19026
   A10        2.11186   0.00000   0.00000  -0.00004  -0.00004   2.11182
   A11        1.97312   0.00000   0.00002  -0.00001   0.00001   1.97313
   A12        2.06422   0.00000   0.00001   0.00000   0.00000   2.06422
   A13        1.95588   0.00000  -0.00004  -0.00003  -0.00007   1.95581
   A14        1.86115   0.00000   0.00001   0.00003   0.00004   1.86118
   A15        1.83408   0.00000  -0.00001   0.00000  -0.00001   1.83406
   A16        1.94617   0.00000   0.00003   0.00001   0.00003   1.94620
   A17        1.92704  -0.00001   0.00000  -0.00002  -0.00002   1.92703
   A18        1.93569   0.00001   0.00001   0.00001   0.00002   1.93572
   A19        1.97185   0.00000  -0.00003   0.00001  -0.00003   1.97182
   A20        1.91561   0.00000  -0.00001  -0.00002  -0.00003   1.91558
   A21        1.90007   0.00000   0.00002  -0.00001   0.00001   1.90008
   A22        1.87752   0.00000  -0.00001   0.00000  -0.00001   1.87751
   A23        1.92326   0.00000   0.00001   0.00002   0.00003   1.92330
   A24        1.87296   0.00000   0.00002   0.00001   0.00003   1.87299
   A25        1.99316   0.00001   0.00001  -0.00003  -0.00001   1.99314
   A26        1.87947   0.00000  -0.00002   0.00001  -0.00001   1.87946
   A27        1.89199   0.00000   0.00003   0.00000   0.00003   1.89202
   A28        1.90750   0.00000   0.00001   0.00001   0.00002   1.90753
   A29        1.91498   0.00000  -0.00002  -0.00001  -0.00002   1.91496
   A30        1.87280   0.00000  -0.00001   0.00000  -0.00001   1.87279
   A31        1.98588  -0.00001  -0.00003  -0.00002  -0.00005   1.98583
   A32        1.88296   0.00000   0.00000   0.00000   0.00000   1.88296
   A33        1.88944   0.00000   0.00000   0.00002   0.00003   1.88947
   A34        1.91594   0.00000   0.00002   0.00000   0.00002   1.91595
   A35        1.89911   0.00000   0.00000   0.00000   0.00000   1.89912
   A36        1.88812   0.00000   0.00001   0.00000   0.00000   1.88812
   A37        2.03566   0.00001  -0.00003   0.00000  -0.00003   2.03563
   A38        2.11222  -0.00001   0.00003  -0.00001   0.00002   2.11224
   A39        2.13198   0.00000   0.00000   0.00001   0.00001   2.13198
   A40        2.20544  -0.00001   0.00001   0.00000   0.00001   2.20545
   A41        2.05984   0.00000   0.00000   0.00000   0.00000   2.05984
   A42        2.01769   0.00001   0.00000   0.00000  -0.00001   2.01769
   A43        1.94642  -0.00001  -0.00002   0.00001  -0.00001   1.94641
   A44        1.91771   0.00000  -0.00001  -0.00001  -0.00002   1.91769
   A45        1.91828   0.00000   0.00001  -0.00001   0.00001   1.91828
   A46        1.91866   0.00000   0.00002   0.00000   0.00003   1.91869
   A47        1.88989   0.00000  -0.00001   0.00001  -0.00001   1.88988
   A48        1.87117   0.00000   0.00000   0.00000   0.00000   1.87118
   A49        1.96620   0.00001  -0.00003   0.00000  -0.00003   1.96616
   A50        1.93031  -0.00002   0.00002   0.00001   0.00003   1.93034
   A51        1.87414   0.00000   0.00001  -0.00001   0.00000   1.87414
   A52        1.94296   0.00001   0.00001  -0.00002  -0.00001   1.94295
   A53        1.86704   0.00000  -0.00001   0.00001   0.00000   1.86704
   A54        1.87860   0.00001   0.00001   0.00000   0.00001   1.87861
   A55        1.93732   0.00000   0.00000   0.00001   0.00001   1.93733
   A56        1.90675   0.00000  -0.00001  -0.00001  -0.00002   1.90673
   A57        1.92168   0.00000   0.00001  -0.00001   0.00000   1.92168
   A58        1.91696   0.00000   0.00001   0.00001   0.00002   1.91698
   A59        1.91100   0.00000   0.00001   0.00002   0.00002   1.91103
   A60        1.86888   0.00000  -0.00002  -0.00002  -0.00003   1.86885
   A61        1.94568   0.00001   0.00004   0.00001   0.00005   1.94572
   A62        2.11370   0.00000  -0.00001  -0.00001  -0.00003   2.11368
   A63        2.22286  -0.00001  -0.00002   0.00000  -0.00002   2.22284
   A64        1.95072   0.00000  -0.00001   0.00002   0.00001   1.95073
   A65        1.89415   0.00000   0.00002  -0.00001   0.00001   1.89416
   A66        1.91845   0.00000  -0.00002  -0.00002  -0.00004   1.91841
   A67        1.90966   0.00000   0.00000  -0.00001  -0.00002   1.90964
   A68        1.91525   0.00000   0.00001   0.00000   0.00001   1.91526
   A69        1.87388   0.00000   0.00001   0.00002   0.00002   1.87390
   A70        2.10347  -0.00001   0.00001   0.00001   0.00002   2.10349
   A71        2.09390   0.00001   0.00000   0.00000   0.00000   2.09390
   A72        2.08580   0.00000  -0.00001  -0.00001  -0.00002   2.08579
   A73        2.10706   0.00001   0.00003   0.00001   0.00004   2.10710
   A74        2.09553  -0.00001  -0.00003  -0.00001  -0.00005   2.09549
   A75        2.08035   0.00000   0.00000   0.00000   0.00000   2.08035
   A76        1.93476   0.00000   0.00000   0.00000   0.00000   1.93477
   A77        1.92218   0.00000   0.00000   0.00000   0.00000   1.92218
   A78        1.93205   0.00000   0.00000   0.00000   0.00001   1.93205
   A79        1.89225   0.00000   0.00000   0.00000   0.00000   1.89225
   A80        1.89006   0.00000   0.00000   0.00000  -0.00001   1.89005
   A81        1.89136   0.00000   0.00000   0.00000   0.00000   1.89136
   A82        1.93147   0.00000   0.00001   0.00000   0.00001   1.93148
   A83        1.92079   0.00000   0.00000  -0.00001   0.00000   1.92078
   A84        1.93506   0.00000   0.00001   0.00001   0.00001   1.93507
   A85        1.89440   0.00000   0.00000   0.00000  -0.00001   1.89439
   A86        1.88799   0.00000  -0.00002   0.00000  -0.00002   1.88798
   A87        1.89304   0.00000   0.00000   0.00000   0.00000   1.89304
   A88        2.10517   0.00000   0.00001   0.00001   0.00002   2.10518
   A89        2.07731   0.00000   0.00001   0.00000   0.00001   2.07732
   A90        2.10031   0.00000  -0.00002   0.00000  -0.00002   2.10029
   A91        2.09558   0.00000   0.00000   0.00000   0.00000   2.09559
   A92        2.09455   0.00000   0.00001   0.00001   0.00002   2.09457
   A93        2.09305   0.00000  -0.00002   0.00000  -0.00002   2.09303
   A94        2.10122   0.00000  -0.00001   0.00000  -0.00001   2.10122
   A95        2.09283   0.00000   0.00000   0.00000   0.00000   2.09283
   A96        2.08913   0.00000   0.00001   0.00000   0.00000   2.08913
   A97        2.10057   0.00000   0.00001   0.00000   0.00000   2.10057
   A98        2.08805   0.00000   0.00000   0.00000   0.00000   2.08805
   A99        2.09456   0.00000  -0.00001   0.00001  -0.00001   2.09456
   A100       2.09543  -0.00001  -0.00002   0.00002   0.00000   2.09543
   A101       2.10709   0.00000   0.00002  -0.00002   0.00000   2.10709
   A102       2.08064   0.00000   0.00000   0.00000   0.00000   2.08064
   A103       2.10984   0.00000   0.00000   0.00001   0.00001   2.10985
   A104       2.08926   0.00000  -0.00001   0.00000  -0.00002   2.08925
   A105       2.08404   0.00000   0.00001   0.00000   0.00001   2.08405
   A106       2.08755   0.00000  -0.00001   0.00000  -0.00001   2.08755
   A107       2.10503   0.00000  -0.00001   0.00000  -0.00001   2.10502
   A108       2.09059   0.00000   0.00001   0.00000   0.00002   2.09061
   A109       2.09663   0.00000   0.00001   0.00000   0.00001   2.09664
   A110       2.09336   0.00000   0.00003   0.00000   0.00003   2.09338
   A111       2.09320  -0.00001  -0.00003   0.00000  -0.00004   2.09316
   A112       2.09695   0.00000  -0.00001   0.00000  -0.00001   2.09694
   A113       2.09217   0.00000   0.00000   0.00000   0.00000   2.09217
   A114       2.09406   0.00000   0.00001   0.00000   0.00001   2.09407
   A115       2.09063   0.00000   0.00000   0.00000   0.00000   2.09063
   A116       2.09598   0.00000   0.00000   0.00000  -0.00001   2.09598
   A117       2.09657   0.00000   0.00000   0.00000   0.00000   2.09658
   A118       2.04522   0.00002   0.00001   0.00000   0.00002   2.04523
   A119       2.10047  -0.00002  -0.00001  -0.00001  -0.00001   2.10046
   A120       2.13729   0.00000  -0.00001   0.00000  -0.00001   2.13729
   A121       2.07952   0.00000   0.00000   0.00000   0.00000   2.07952
   A122       2.09763   0.00000   0.00001   0.00002   0.00003   2.09766
   A123       2.10601   0.00000  -0.00001  -0.00002  -0.00003   2.10598
   A124       2.06635   0.00000   0.00001   0.00000   0.00001   2.06636
   A125       2.10987  -0.00001  -0.00004  -0.00002  -0.00005   2.10981
   A126       2.10688   0.00001   0.00003   0.00002   0.00004   2.10693
   A127       2.07662   0.00000  -0.00001   0.00000  -0.00001   2.07661
   A128       2.10421   0.00001   0.00002   0.00003   0.00005   2.10426
   A129       2.10235  -0.00001  -0.00001  -0.00003  -0.00003   2.10231
   A130       2.14235   0.00000   0.00000   0.00000   0.00000   2.14235
   A131       2.03363   0.00000   0.00000   0.00001   0.00001   2.03364
   A132       2.10719   0.00000   0.00000  -0.00001  -0.00001   2.10718
   A133       1.82264   0.00000   0.00000   0.00000   0.00000   1.82264
   A134       1.82086   0.00000   0.00001   0.00000   0.00001   1.82087
   A135       1.99095   0.00000  -0.00002  -0.00001  -0.00002   1.99092
   A136       1.82307   0.00000  -0.00002  -0.00001  -0.00002   1.82305
   A137       1.99803   0.00000   0.00001   0.00000   0.00001   1.99804
   A138       1.98834   0.00001   0.00002   0.00001   0.00002   1.98836
    D1        2.62155   0.00000   0.00027   0.00006   0.00033   2.62188
    D2       -0.66529   0.00000   0.00047   0.00000   0.00047  -0.66482
    D3        0.31750   0.00000   0.00031   0.00003   0.00034   0.31784
    D4       -2.96934   0.00001   0.00051  -0.00003   0.00047  -2.96886
    D5       -1.66095   0.00001   0.00030   0.00005   0.00034  -1.66060
    D6        1.33540   0.00001   0.00049  -0.00001   0.00048   1.33588
    D7        1.14764   0.00000   0.00021  -0.00008   0.00014   1.14778
    D8       -1.97250   0.00000   0.00031  -0.00008   0.00023  -1.97227
    D9       -2.96425   0.00000   0.00023  -0.00009   0.00013  -2.96411
   D10        0.19880   0.00000   0.00032  -0.00010   0.00022   0.19903
   D11       -0.89087   0.00000   0.00021  -0.00007   0.00014  -0.89073
   D12        2.27218   0.00000   0.00030  -0.00007   0.00023   2.27241
   D13       -0.71620  -0.00001  -0.00018  -0.00021  -0.00039  -0.71659
   D14        1.41789   0.00000  -0.00016  -0.00020  -0.00036   1.41753
   D15       -2.80943   0.00000  -0.00015  -0.00018  -0.00032  -2.80975
   D16       -2.88566   0.00001   0.00010   0.00030   0.00040  -2.88526
   D17        0.29942   0.00000   0.00010   0.00033   0.00044   0.29986
   D18       -0.74238   0.00000  -0.00037  -0.00017  -0.00055  -0.74293
   D19        2.48492   0.00000  -0.00029  -0.00016  -0.00045   2.48446
   D20       -0.90302   0.00001  -0.00019   0.00020   0.00001  -0.90301
   D21        2.24573   0.00001  -0.00022   0.00022   0.00000   2.24573
   D22        2.37381   0.00001  -0.00037   0.00026  -0.00011   2.37370
   D23       -0.76063   0.00001  -0.00040   0.00028  -0.00012  -0.76075
   D24       -3.11574   0.00000   0.00010  -0.00002   0.00008  -3.11566
   D25        0.00391   0.00000   0.00000  -0.00002  -0.00001   0.00390
   D26       -0.00530   0.00000   0.00006   0.00003   0.00009  -0.00521
   D27       -3.14103   0.00000   0.00006   0.00004   0.00010  -3.14094
   D28        0.72963   0.00000   0.00016   0.00000   0.00016   0.72979
   D29       -1.36566   0.00000   0.00019   0.00001   0.00021  -1.36545
   D30        2.87224   0.00000   0.00016   0.00002   0.00019   2.87243
   D31       -1.35525   0.00000   0.00015  -0.00002   0.00013  -1.35512
   D32        2.83264   0.00000   0.00019  -0.00001   0.00018   2.83282
   D33        0.78735   0.00000   0.00016   0.00000   0.00016   0.78751
   D34        2.76770   0.00000   0.00012  -0.00003   0.00009   2.76779
   D35        0.67241   0.00000   0.00015  -0.00001   0.00014   0.67255
   D36       -1.37288   0.00000   0.00012   0.00000   0.00012  -1.37276
   D37        2.87937   0.00000   0.00004   0.00022   0.00026   2.87962
   D38        0.75765   0.00000   0.00003   0.00021   0.00024   0.75789
   D39       -1.26330   0.00000   0.00004   0.00020   0.00024  -1.26306
   D40       -1.26362   0.00000   0.00001   0.00021   0.00022  -1.26340
   D41        2.89784   0.00000   0.00001   0.00020   0.00020   2.89804
   D42        0.87690   0.00000   0.00001   0.00019   0.00020   0.87710
   D43        0.89170   0.00000   0.00004   0.00020   0.00024   0.89194
   D44       -1.23002   0.00000   0.00004   0.00019   0.00022  -1.22980
   D45        3.03222   0.00000   0.00004   0.00018   0.00022   3.03244
   D46        0.80796   0.00000  -0.00006  -0.00017  -0.00023   0.80774
   D47        2.93820   0.00000  -0.00005  -0.00018  -0.00023   2.93797
   D48       -1.30551   0.00000  -0.00004  -0.00017  -0.00022  -1.30573
   D49       -1.30431   0.00000   0.00000  -0.00013  -0.00013  -1.30444
   D50        0.82593   0.00000   0.00000  -0.00014  -0.00014   0.82579
   D51        2.86540   0.00000   0.00001  -0.00013  -0.00012   2.86528
   D52        2.81260   0.00000  -0.00005  -0.00013  -0.00018   2.81243
   D53       -1.34034   0.00000  -0.00004  -0.00014  -0.00018  -1.34052
   D54        0.69913   0.00000  -0.00003  -0.00013  -0.00017   0.69896
   D55        2.86107   0.00000   0.00000   0.00011   0.00011   2.86118
   D56       -0.36728   0.00000  -0.00008   0.00009   0.00001  -0.36726
   D57       -1.30513   0.00000  -0.00003   0.00008   0.00005  -1.30508
   D58        1.74971   0.00000  -0.00011   0.00007  -0.00004   1.74966
   D59        0.73143   0.00000  -0.00001   0.00010   0.00009   0.73152
   D60       -2.49692   0.00000  -0.00009   0.00009   0.00000  -2.49692
   D61       -3.03278   0.00000   0.00003   0.00018   0.00021  -3.03257
   D62        1.11839   0.00000   0.00002   0.00018   0.00020   1.11858
   D63       -0.93668   0.00000   0.00001   0.00019   0.00020  -0.93648
   D64       -0.92659   0.00000   0.00002   0.00019   0.00021  -0.92638
   D65       -3.05861   0.00000   0.00000   0.00019   0.00019  -3.05841
   D66        1.16951   0.00000   0.00000   0.00020   0.00020   1.16971
   D67        1.12246   0.00000   0.00000   0.00020   0.00020   1.12266
   D68       -1.00955   0.00000  -0.00001   0.00019   0.00018  -1.00937
   D69       -3.06462   0.00000  -0.00002   0.00021   0.00019  -3.06444
   D70       -3.13353   0.00000  -0.00018  -0.00034  -0.00052  -3.13405
   D71       -1.01706   0.00000  -0.00017  -0.00033  -0.00050  -1.01756
   D72        1.03070   0.00000  -0.00019  -0.00036  -0.00055   1.03014
   D73        1.03775   0.00000  -0.00017  -0.00033  -0.00050   1.03725
   D74       -3.12897   0.00000  -0.00017  -0.00032  -0.00049  -3.12945
   D75       -1.08121   0.00000  -0.00018  -0.00035  -0.00054  -1.08175
   D76       -1.02547   0.00000  -0.00019  -0.00033  -0.00051  -1.02598
   D77        1.09100   0.00000  -0.00018  -0.00032  -0.00050   1.09050
   D78        3.13876   0.00000  -0.00020  -0.00035  -0.00055   3.13821
   D79       -0.12569   0.00000  -0.00008   0.00000  -0.00008  -0.12577
   D80        2.99306   0.00000  -0.00008  -0.00001  -0.00009   2.99298
   D81        3.10640  -0.00001   0.00001   0.00001   0.00002   3.10642
   D82       -0.05803   0.00000   0.00001   0.00001   0.00001  -0.05802
   D83        0.99175   0.00000   0.00010  -0.00006   0.00004   0.99179
   D84       -1.19510   0.00001   0.00010  -0.00004   0.00005  -1.19504
   D85        3.04292   0.00000   0.00007  -0.00005   0.00002   3.04294
   D86       -2.12749   0.00000   0.00010  -0.00005   0.00005  -2.12744
   D87        1.96885   0.00000   0.00010  -0.00004   0.00006   1.96891
   D88       -0.07632   0.00000   0.00007  -0.00004   0.00003  -0.07629
   D89        0.11612   0.00000  -0.00002  -0.00023  -0.00024   0.11588
   D90       -2.97455   0.00000  -0.00001  -0.00019  -0.00020  -2.97476
   D91       -3.04587   0.00000  -0.00002  -0.00023  -0.00025  -3.04611
   D92        0.14665   0.00000  -0.00001  -0.00019  -0.00021   0.14644
   D93       -1.97552   0.00000  -0.00005  -0.00003  -0.00008  -1.97560
   D94        1.19011   0.00000  -0.00009   0.00001  -0.00009   1.19002
   D95        0.15595   0.00000  -0.00005  -0.00004  -0.00009   0.15586
   D96       -2.96161   0.00000  -0.00010   0.00000  -0.00010  -2.96171
   D97        2.19493   0.00000  -0.00005  -0.00003  -0.00008   2.19485
   D98       -0.92263   0.00000  -0.00009   0.00001  -0.00008  -0.92271
   D99        1.30765   0.00001   0.00002  -0.00036  -0.00035   1.30730
   D100      -2.86803   0.00001   0.00002  -0.00037  -0.00035  -2.86838
   D101      -0.82347   0.00001   0.00002  -0.00037  -0.00034  -0.82381
   D102      -2.79559  -0.00001   0.00002  -0.00036  -0.00034  -2.79593
   D103      -0.68808  -0.00001   0.00002  -0.00037  -0.00035  -0.68843
   D104       1.35648  -0.00001   0.00003  -0.00036  -0.00034   1.35614
   D105      -0.74772   0.00000   0.00003  -0.00036  -0.00033  -0.74805
   D106       1.35980   0.00000   0.00003  -0.00037  -0.00034   1.35946
   D107      -2.87883   0.00000   0.00004  -0.00036  -0.00033  -2.87915
   D108       1.34004   0.00000   0.00006  -0.00013  -0.00006   1.33998
   D109      -1.79588   0.00000   0.00007  -0.00017  -0.00010  -1.79598
   D110      -0.85988   0.00000   0.00009  -0.00012  -0.00003  -0.85991
   D111       2.28739   0.00000   0.00009  -0.00016  -0.00007   2.28732
   D112      -2.90073   0.00000   0.00009  -0.00012  -0.00003  -2.90076
   D113       0.24654   0.00000   0.00009  -0.00016  -0.00007   0.24647
   D114      -1.04426   0.00000  -0.00012  -0.00011  -0.00023  -1.04449
   D115      -3.13836   0.00000  -0.00012  -0.00011  -0.00023  -3.13859
   D116       1.05357   0.00000  -0.00012  -0.00011  -0.00023   1.05334
   D117       3.12847   0.00000  -0.00012  -0.00010  -0.00022   3.12825
   D118       1.03436   0.00000  -0.00012  -0.00010  -0.00022   1.03414
   D119      -1.05689   0.00000  -0.00012  -0.00010  -0.00022  -1.05711
   D120       1.08095   0.00000  -0.00011  -0.00010  -0.00021   1.08074
   D121      -1.01315   0.00000  -0.00011  -0.00010  -0.00021  -1.01336
   D122      -3.10441   0.00000  -0.00011  -0.00010  -0.00021  -3.10462
   D123      -1.00929   0.00000  -0.00015  -0.00048  -0.00063  -1.00992
   D124      -3.10306   0.00000  -0.00015  -0.00047  -0.00063  -3.10368
   D125       1.08576   0.00000  -0.00016  -0.00048  -0.00063   1.08513
   D126      -3.10775   0.00000  -0.00016  -0.00048  -0.00064  -3.10838
   D127       1.08167   0.00000  -0.00017  -0.00047  -0.00063   1.08104
   D128      -1.01270   0.00000  -0.00017  -0.00047  -0.00064  -1.01334
   D129       1.12366   0.00000  -0.00017  -0.00049  -0.00066   1.12300
   D130      -0.97011   0.00000  -0.00018  -0.00048  -0.00066  -0.97077
   D131      -3.06448   0.00000  -0.00018  -0.00048  -0.00067  -3.06514
   D132      -3.07958   0.00001  -0.00005  -0.00005  -0.00010  -3.07968
   D133       0.03199   0.00000  -0.00007   0.00001  -0.00006   0.03193
   D134       0.05636   0.00000  -0.00005  -0.00001  -0.00006   0.05630
   D135      -3.11525   0.00000  -0.00007   0.00005  -0.00002  -3.11527
   D136       3.12382  -0.00001   0.00005   0.00007   0.00012   3.12395
   D137      -0.01597   0.00000   0.00005   0.00009   0.00014  -0.01583
   D138      -0.01215   0.00000   0.00005   0.00004   0.00009  -0.01207
   D139       3.13124   0.00000   0.00006   0.00005   0.00011   3.13135
   D140      -3.11406   0.00000  -0.00008   0.00003  -0.00004  -3.11411
   D141       0.02985   0.00000  -0.00006  -0.00003  -0.00008   0.02976
   D142       0.00370   0.00000  -0.00003  -0.00001  -0.00004   0.00367
   D143      -3.13557   0.00000  -0.00001  -0.00007  -0.00008  -3.13565
   D144       3.11799   0.00000   0.00006  -0.00001   0.00005   3.11804
   D145      -0.02323   0.00000   0.00006  -0.00001   0.00005  -0.02318
   D146       0.00006   0.00000   0.00001   0.00003   0.00004   0.00010
   D147      -3.14116   0.00000   0.00002   0.00003   0.00005  -3.14111
   D148       3.08418  -0.00001  -0.00001  -0.00001  -0.00002   3.08415
   D149      -0.06446   0.00000   0.00002  -0.00003  -0.00001  -0.06448
   D150      -0.02701   0.00000   0.00001  -0.00007  -0.00006  -0.02707
   D151       3.10754   0.00000   0.00004  -0.00009  -0.00005   3.10749
   D152      -0.02369   0.00000  -0.00002  -0.00002  -0.00004  -0.02373
   D153       3.12790   0.00000  -0.00003  -0.00004  -0.00007   3.12783
   D154       3.11611   0.00000  -0.00002  -0.00004  -0.00006   3.11605
   D155      -0.01549   0.00000  -0.00004  -0.00006  -0.00009  -0.01558
   D156      -0.00428   0.00000   0.00003  -0.00002   0.00001  -0.00427
   D157       3.13617   0.00000   0.00004  -0.00004  -0.00001   3.13617
   D158       3.13500   0.00000   0.00001   0.00004   0.00005   3.13505
   D159      -0.00773   0.00000   0.00002   0.00001   0.00004  -0.00770
   D160      -0.00328   0.00000   0.00001  -0.00002  -0.00001  -0.00329
   D161       3.13967   0.00000   0.00000   0.00000   0.00000   3.13968
   D162       3.13794   0.00000   0.00001  -0.00003  -0.00002   3.13793
   D163      -0.00229   0.00000   0.00000   0.00000   0.00000  -0.00230
   D164      -3.12027   0.00000   0.00004   0.00003   0.00007  -3.12020
   D165       0.02462   0.00000   0.00007   0.00003   0.00010   0.02472
   D166       0.02842   0.00000   0.00001   0.00004   0.00006   0.02848
   D167      -3.10988   0.00000   0.00004   0.00005   0.00009  -3.10979
   D168       0.01524   0.00000  -0.00001  -0.00002  -0.00003   0.01520
   D169      -3.12962   0.00000  -0.00005  -0.00002  -0.00007  -3.12969
   D170      -3.13633   0.00000   0.00000   0.00000   0.00000  -3.13633
   D171       0.00200   0.00000  -0.00003   0.00000  -0.00003   0.00196
   D172       0.00104   0.00000   0.00000   0.00002   0.00002   0.00106
   D173      -3.14114   0.00000   0.00001   0.00001   0.00002  -3.14112
   D174      -3.13941   0.00000  -0.00001   0.00005   0.00004  -3.13937
   D175       0.00160   0.00000   0.00000   0.00004   0.00003   0.00163
   D176       0.00272   0.00000  -0.00002   0.00000  -0.00002   0.00270
   D177      -3.13829   0.00000  -0.00003   0.00001  -0.00002  -3.13830
   D178      -3.14023   0.00000  -0.00001  -0.00003  -0.00004  -3.14026
   D179       0.00195   0.00000  -0.00002  -0.00001  -0.00003   0.00192
   D180       3.11829   0.00000  -0.00016  -0.00001  -0.00017   3.11813
   D181      -0.03029   0.00000  -0.00017  -0.00006  -0.00023  -0.03053
   D182      -0.00068   0.00000  -0.00006  -0.00001  -0.00007  -0.00075
   D183       3.13392   0.00000  -0.00008  -0.00006  -0.00014   3.13378
   D184      -0.00124   0.00000   0.00005   0.00003   0.00008  -0.00116
   D185       3.12663   0.00000   0.00009   0.00007   0.00016   3.12679
   D186      -3.13581   0.00000   0.00007   0.00008   0.00015  -3.13566
   D187      -0.00794   0.00000   0.00010   0.00013   0.00023  -0.00771
   D188      -0.00004   0.00000   0.00001  -0.00002  -0.00001  -0.00005
   D189       3.14129   0.00000   0.00006  -0.00008  -0.00002   3.14127
   D190      -3.12793   0.00000  -0.00002  -0.00006  -0.00009  -3.12802
   D191       0.01340   0.00000   0.00003  -0.00013  -0.00010   0.01330
   D192       0.00344   0.00000  -0.00007  -0.00001  -0.00008   0.00336
   D193       3.13893   0.00000  -0.00006  -0.00003  -0.00009   3.13884
   D194      -3.13789   0.00000  -0.00013   0.00006  -0.00007  -3.13796
   D195      -0.00240   0.00000  -0.00012   0.00004  -0.00008  -0.00248
   D196       1.45342   0.00000  -0.00030  -0.00013  -0.00043   1.45299
   D197      -2.73159   0.00000  -0.00031  -0.00012  -0.00043  -2.73202
   D198      -0.63487   0.00000  -0.00031  -0.00012  -0.00044  -0.63531
   D199      -1.68844   0.00000  -0.00025  -0.00020  -0.00044  -1.68888
   D200       0.40974   0.00000  -0.00025  -0.00019  -0.00045   0.40930
   D201       2.50646   0.00000  -0.00026  -0.00019  -0.00045   2.50601
         Item               Value     Threshold  Converged?
 Maximum Force            0.000020     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.002083     0.001800     NO 
 RMS     Displacement     0.000473     0.001200     YES
 Predicted change in Energy=-2.241685D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.630144   -2.729994   -1.384556
      2          9           0       -7.058573    1.175750   -1.094590
      3          9           0       -6.961653    0.513366    0.969731
      4          9           0       -5.820608    2.246546    0.330073
      5          8           0        4.285234    1.353178    0.492435
      6          8           0        2.317449   -1.652324   -1.662694
      7          8           0        4.897825   -0.046996    2.018294
      8          8           0       -2.120827   -3.629107   -2.338072
      9          8           0       -0.543292   -1.925687   -1.795971
     10          7           0       -1.371931   -3.473258    0.014072
     11          7           0       -4.011893   -2.122875   -0.369412
     12          6           0        3.316498    1.771291   -0.489708
     13          6           0        3.025672    0.673512   -1.512738
     14          6           0        2.049958    2.170601    0.283718
     15          6           0        3.946112    2.991611   -1.177867
     16          6           0        2.902957   -0.678902   -0.896400
     17          6           0        3.432602   -0.969530    0.318463
     18          6           0        1.051377    2.968435   -0.529546
     19          6           0        3.330001   -2.277814    1.042742
     20          6           0        5.394955    2.792180   -1.568260
     21          6           0        4.210618    0.075351    1.000814
     22          6           0        3.870304   -3.447867    0.223152
     23          6           0        1.915743   -2.527642    1.485402
     24          6           0       -0.078850    3.450711    0.313136
     25          6           0        5.951973    4.028270   -2.227222
     26          6           0        5.376854   -3.451303    0.179616
     27          6           0        0.949897   -2.949815    0.569261
     28          6           0        1.556943   -2.330752    2.823632
     29          6           0       -1.374865    2.963134    0.117395
     30          6           0        0.143945    4.424108    1.295814
     31          6           0       -0.392085   -3.113083    0.965529
     32          6           0        0.241097   -2.541545    3.232126
     33          6           0       -0.738259   -2.921137    2.319112
     34          6           0       -2.433330    3.443438    0.888211
     35          6           0       -0.913446    4.899725    2.068090
     36          6           0       -2.204803    4.411514    1.864812
     37          6           0       -2.920974   -1.614057   -0.993680
     38          6           0       -2.818354   -0.259673   -1.346290
     39          6           0       -3.877919    0.605197   -1.046702
     40          6           0       -4.999346    0.082116   -0.407563
     41          6           0       -5.025338   -1.294273   -0.087364
     42          6           0       -6.179547    0.977966   -0.058282
     43          1           0        3.858062    0.628066   -2.269002
     44          1           0        2.084705    0.933736   -2.066828
     45          1           0        2.370637    2.775389    1.174948
     46          1           0        1.562802    1.237435    0.671528
     47          1           0        3.336205    3.225723   -2.089557
     48          1           0        3.877223    3.864973   -0.476796
     49          1           0        0.658795    2.341194   -1.373857
     50          1           0        1.557170    3.862657   -0.986641
     51          1           0        3.973088   -2.200913    1.973978
     52          1           0        5.994914    2.545895   -0.651362
     53          1           0        5.489303    1.920394   -2.267602
     54          1           0        3.508247   -4.404409    0.685427
     55          1           0        3.461219   -3.404526   -0.820610
     56          1           0        5.375597    4.280992   -3.149942
     57          1           0        7.019373    3.864351   -2.511776
     58          1           0        5.902973    4.901880   -1.533010
     59          1           0        1.541514   -1.271013   -2.112449
     60          1           0        5.761063   -2.492824   -0.245859
     61          1           0        5.739605   -4.293475   -0.457861
     62          1           0        5.804334   -3.573728    1.204371
     63          1           0        1.247318   -3.126897   -0.479350
     64          1           0        2.314017   -2.007297    3.554972
     65          1           0       -1.562345    2.194044   -0.647749
     66          1           0        1.160900    4.813223    1.455682
     67          1           0       -0.031770   -2.397483    4.288853
     68          1           0       -1.773712   -3.071756    2.659357
     69          1           0       -3.452167    3.057881    0.724290
     70          1           0       -0.729210    5.662828    2.838782
     71          1           0       -3.039814    4.789482    2.472569
     72          1           0       -1.993974   -4.180024    0.342571
     73          1           0       -1.909988    0.115847   -1.846875
     74          1           0       -3.821871    1.677200   -1.298275
     75          1           0       -5.901093   -1.740091    0.423063
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979597      0.0538819      0.0412931
 Standard basis: VSTO-6G (5D, 7F)
 There are   201 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   201 basis functions,  1206 primitive gaussians,   201 cartesian basis functions
   112 alpha electrons      112 beta electrons
       nuclear repulsion energy      2843.7095972566 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   201 RedAO= F  NBF=   201
 NBsUse=   201 1.00D-04 NBFU=   201
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1099646.
 SCF Done:  E(RAM1) = -0.440984273354     A.U. after    9 cycles
             Convg  =    0.5093D-08             -V/T =  0.9992
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000012967   -0.000008341    0.000003390
      2        9           0.000001054   -0.000000004    0.000000191
      3        9          -0.000001892    0.000003483   -0.000001483
      4        9          -0.000000454    0.000000354    0.000000095
      5        8          -0.000000045   -0.000001195   -0.000003857
      6        8          -0.000000628   -0.000001479    0.000005450
      7        8           0.000000629   -0.000000106    0.000001989
      8        8           0.000005476    0.000004431   -0.000004920
      9        8           0.000007416    0.000002714    0.000003833
     10        7          -0.000001197   -0.000001690   -0.000001908
     11        7           0.000001867   -0.000004798    0.000000503
     12        6          -0.000001038    0.000000029    0.000002946
     13        6           0.000003415    0.000002929    0.000000139
     14        6          -0.000001139    0.000001773    0.000003505
     15        6           0.000000120   -0.000001423    0.000000696
     16        6           0.000001101   -0.000002129   -0.000006810
     17        6          -0.000002773   -0.000001598    0.000001231
     18        6          -0.000001411   -0.000002249   -0.000000589
     19        6          -0.000000513    0.000001750   -0.000001107
     20        6          -0.000000527    0.000000959    0.000000216
     21        6           0.000001985    0.000000695    0.000000513
     22        6           0.000002146   -0.000002251    0.000001238
     23        6           0.000000742    0.000002006   -0.000000442
     24        6           0.000002751   -0.000000365   -0.000002210
     25        6          -0.000000506   -0.000000173   -0.000000371
     26        6          -0.000001674    0.000000742    0.000000142
     27        6           0.000001547   -0.000000650   -0.000001373
     28        6          -0.000000524    0.000000561    0.000000467
     29        6          -0.000002790    0.000001144   -0.000000217
     30        6          -0.000001012   -0.000001975    0.000001381
     31        6          -0.000002941    0.000001469   -0.000001865
     32        6          -0.000000197   -0.000000491    0.000001297
     33        6          -0.000000022   -0.000001080    0.000000609
     34        6           0.000001360   -0.000002216    0.000001733
     35        6          -0.000001083    0.000000880   -0.000001432
     36        6           0.000000967   -0.000000005   -0.000000894
     37        6          -0.000001567   -0.000001300   -0.000000942
     38        6           0.000001811    0.000004888    0.000000540
     39        6           0.000003846   -0.000000036    0.000003387
     40        6          -0.000003406   -0.000000583   -0.000000787
     41        6          -0.000000202    0.000001269    0.000001130
     42        6           0.000001202    0.000000462   -0.000000144
     43        1           0.000000846    0.000000682    0.000000081
     44        1           0.000000220    0.000001581    0.000000205
     45        1           0.000001583    0.000000177   -0.000000802
     46        1          -0.000000588    0.000000631    0.000000254
     47        1          -0.000000632    0.000000088   -0.000000039
     48        1           0.000000573   -0.000000154    0.000000010
     49        1           0.000001076   -0.000001527   -0.000000471
     50        1           0.000000107    0.000000725    0.000000389
     51        1           0.000000450    0.000000033   -0.000001155
     52        1          -0.000000374    0.000000423   -0.000000599
     53        1           0.000000200   -0.000000350    0.000000057
     54        1           0.000000161   -0.000001120    0.000000513
     55        1          -0.000000014    0.000000261    0.000000166
     56        1          -0.000000169    0.000000581   -0.000000052
     57        1          -0.000000059   -0.000000272    0.000000544
     58        1           0.000000402   -0.000000159   -0.000000369
     59        1          -0.000001366   -0.000000136   -0.000002192
     60        1          -0.000000084    0.000000084    0.000000179
     61        1          -0.000000258   -0.000000103   -0.000000135
     62        1           0.000000084    0.000000287   -0.000000177
     63        1          -0.000000568   -0.000000014    0.000000167
     64        1          -0.000000214   -0.000000016   -0.000000038
     65        1          -0.000000104    0.000000229    0.000000549
     66        1           0.000000456    0.000000829   -0.000000580
     67        1           0.000000321    0.000000215    0.000000146
     68        1           0.000000004   -0.000000184    0.000000427
     69        1          -0.000000826    0.000000917    0.000000139
     70        1           0.000000412    0.000000063    0.000000241
     71        1          -0.000000118    0.000000417    0.000000518
     72        1           0.000000861    0.000001993   -0.000001007
     73        1          -0.000000189   -0.000000694    0.000000842
     74        1          -0.000000142   -0.000000262   -0.000001917
     75        1          -0.000000981   -0.000001629   -0.000001162
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012967 RMS     0.000001940

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000008534 RMS     0.000001325
 Search for a local minimum.
 Step number  65 out of a maximum of  427
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   47   48   52   53   54
                                                     55   56   57   58   59
                                                     60   61   62   63   64
                                                     65
 DE= -2.51D-08 DEPred=-2.24D-08 R= 1.12D+00
 Trust test= 1.12D+00 RLast= 3.67D-03 DXMaxT set to 3.02D-01
     Eigenvalues ---    0.00036   0.00099   0.00187   0.00215   0.00245
     Eigenvalues ---    0.00300   0.00383   0.00431   0.00474   0.00494
     Eigenvalues ---    0.00537   0.00603   0.00802   0.00980   0.01107
     Eigenvalues ---    0.01205   0.01442   0.01548   0.01585   0.01632
     Eigenvalues ---    0.01742   0.01821   0.01883   0.01961   0.02013
     Eigenvalues ---    0.02100   0.02112   0.02143   0.02155   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02159   0.02160   0.02166
     Eigenvalues ---    0.02173   0.02190   0.02220   0.02257   0.02273
     Eigenvalues ---    0.02286   0.02387   0.02452   0.02862   0.03150
     Eigenvalues ---    0.03708   0.03740   0.03787   0.03863   0.04043
     Eigenvalues ---    0.04440   0.04699   0.04854   0.04900   0.04959
     Eigenvalues ---    0.05045   0.05207   0.05376   0.05579   0.05619
     Eigenvalues ---    0.05655   0.05686   0.05695   0.05725   0.05800
     Eigenvalues ---    0.06462   0.07316   0.07504   0.08221   0.08321
     Eigenvalues ---    0.08421   0.08545   0.08614   0.09346   0.09585
     Eigenvalues ---    0.10072   0.10242   0.10733   0.10857   0.11173
     Eigenvalues ---    0.12104   0.12232   0.12300   0.12365   0.12652
     Eigenvalues ---    0.13029   0.13860   0.15390   0.15753   0.15796
     Eigenvalues ---    0.15963   0.15989   0.15993   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16006   0.16007
     Eigenvalues ---    0.16012   0.16033   0.16056   0.16069   0.16151
     Eigenvalues ---    0.16471   0.16779   0.17910   0.18407   0.18952
     Eigenvalues ---    0.20088   0.20882   0.21450   0.21899   0.21975
     Eigenvalues ---    0.22027   0.22113   0.22255   0.22424   0.22623
     Eigenvalues ---    0.22786   0.23250   0.23305   0.23527   0.23581
     Eigenvalues ---    0.23671   0.23825   0.24616   0.24794   0.24879
     Eigenvalues ---    0.25156   0.25356   0.25376   0.26010   0.26396
     Eigenvalues ---    0.26863   0.27660   0.28427   0.29343   0.29618
     Eigenvalues ---    0.29755   0.29898   0.30371   0.30460   0.31292
     Eigenvalues ---    0.32016   0.32835   0.33135   0.33272   0.33852
     Eigenvalues ---    0.33919   0.33938   0.33985   0.34062   0.34104
     Eigenvalues ---    0.34143   0.34183   0.34249   0.34253   0.34264
     Eigenvalues ---    0.34272   0.34280   0.34285   0.34325   0.34364
     Eigenvalues ---    0.34518   0.34565   0.34967   0.35182   0.35189
     Eigenvalues ---    0.35215   0.35224   0.35267   0.35273   0.35275
     Eigenvalues ---    0.35321   0.35523   0.35610   0.35722   0.36129
     Eigenvalues ---    0.36313   0.37822   0.38655   0.39793   0.40634
     Eigenvalues ---    0.41896   0.42398   0.42811   0.42926   0.44545
     Eigenvalues ---    0.44896   0.45392   0.45768   0.45994   0.46338
     Eigenvalues ---    0.46482   0.46499   0.46677   0.46819   0.47709
     Eigenvalues ---    0.48150   0.48511   0.50224   0.51310   0.51692
     Eigenvalues ---    0.52402   0.52860   0.53253   0.53915   0.55431
     Eigenvalues ---    0.57262   0.63336   0.67684   0.71204   0.79907
     Eigenvalues ---    0.87442   0.95477   0.99228   1.535591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    65   64   63   62   61
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      0.91436      0.26174     -0.16633     -0.09641      0.08665
 Iteration  1 RMS(Cart)=  0.00014282 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.64451   0.00001   0.00000   0.00001   0.00001   2.64452
    R2        2.67075  -0.00001  -0.00001  -0.00001  -0.00001   2.67074
    R3        3.03257   0.00000   0.00000   0.00000  -0.00001   3.03256
    R4        3.30801   0.00000   0.00000   0.00000   0.00000   3.30801
    R5        2.59501   0.00000   0.00000   0.00000   0.00000   2.59501
    R6        2.59406   0.00000   0.00000   0.00000   0.00000   2.59406
    R7        2.59722   0.00000   0.00000   0.00000   0.00000   2.59722
    R8        2.72401   0.00000   0.00000   0.00000  -0.00001   2.72400
    R9        2.60265   0.00000   0.00000   0.00001   0.00000   2.60265
   R10        2.58939   0.00000   0.00000   0.00000  -0.00001   2.58938
   R11        1.84164   0.00000   0.00000   0.00000   0.00000   1.84164
   R12        2.33172   0.00000   0.00000   0.00000   0.00000   2.33172
   R13        2.66920   0.00000   0.00000   0.00000   0.00000   2.66919
   R14        1.88440   0.00000   0.00000   0.00000   0.00000   1.88440
   R15        2.56245   0.00000   0.00000   0.00000   0.00001   2.56246
   R16        2.53054   0.00000  -0.00001   0.00000  -0.00001   2.53053
   R17        2.88843   0.00000   0.00000   0.00000   0.00001   2.88844
   R18        2.90413   0.00000   0.00000   0.00000   0.00000   2.90413
   R19        2.90253   0.00000  -0.00001   0.00000   0.00000   2.90253
   R20        2.81814  -0.00001  -0.00001   0.00000  -0.00001   2.81813
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   D53       -1.34052   0.00000   0.00003  -0.00004  -0.00001  -1.34054
   D54        0.69896   0.00000   0.00003  -0.00004  -0.00001   0.69895
   D55        2.86118   0.00000   0.00002   0.00003   0.00004   2.86122
   D56       -0.36726   0.00000   0.00001   0.00003   0.00004  -0.36723
   D57       -1.30508   0.00000   0.00002   0.00003   0.00004  -1.30504
   D58        1.74966   0.00000   0.00000   0.00003   0.00003   1.74969
   D59        0.73152   0.00000   0.00002   0.00002   0.00004   0.73156
   D60       -2.49692   0.00000   0.00001   0.00002   0.00003  -2.49689
   D61       -3.03257   0.00000  -0.00006   0.00004  -0.00002  -3.03259
   D62        1.11858   0.00000  -0.00006   0.00004  -0.00002   1.11857
   D63       -0.93648   0.00000  -0.00007   0.00004  -0.00002  -0.93651
   D64       -0.92638   0.00000  -0.00006   0.00004  -0.00002  -0.92640
   D65       -3.05841   0.00000  -0.00007   0.00005  -0.00002  -3.05843
   D66        1.16971   0.00000  -0.00007   0.00004  -0.00003   1.16968
   D67        1.12266   0.00000  -0.00007   0.00004  -0.00003   1.12263
   D68       -1.00937   0.00000  -0.00007   0.00005  -0.00003  -1.00940
   D69       -3.06444   0.00000  -0.00008   0.00004  -0.00003  -3.06447
   D70       -3.13405   0.00000   0.00009  -0.00009   0.00000  -3.13405
   D71       -1.01756   0.00000   0.00008  -0.00009   0.00000  -1.01757
   D72        1.03014   0.00000   0.00009  -0.00009   0.00000   1.03014
   D73        1.03725   0.00000   0.00008  -0.00009   0.00000   1.03724
   D74       -3.12945   0.00000   0.00008  -0.00009   0.00000  -3.12946
   D75       -1.08175   0.00000   0.00009  -0.00009   0.00000  -1.08175
   D76       -1.02598   0.00000   0.00008  -0.00008  -0.00001  -1.02599
   D77        1.09050   0.00000   0.00008  -0.00008  -0.00001   1.09050
   D78        3.13821   0.00000   0.00008  -0.00009   0.00000   3.13821
   D79       -0.12577   0.00000  -0.00003   0.00005   0.00002  -0.12575
   D80        2.99298   0.00000  -0.00003   0.00004   0.00001   2.99299
   D81        3.10642   0.00000  -0.00001   0.00004   0.00003   3.10645
   D82       -0.05802   0.00000  -0.00002   0.00004   0.00002  -0.05800
   D83        0.99179   0.00000   0.00005  -0.00005  -0.00001   0.99178
   D84       -1.19504   0.00000   0.00004  -0.00005  -0.00001  -1.19505
   D85        3.04294   0.00000   0.00004  -0.00005  -0.00001   3.04293
   D86       -2.12744   0.00000   0.00005  -0.00005   0.00000  -2.12744
   D87        1.96891   0.00000   0.00005  -0.00005   0.00000   1.96892
   D88       -0.07629   0.00000   0.00004  -0.00004   0.00000  -0.07629
   D89        0.11588   0.00000   0.00002  -0.00011  -0.00009   0.11579
   D90       -2.97476   0.00000   0.00001  -0.00010  -0.00009  -2.97484
   D91       -3.04611   0.00000   0.00001  -0.00011  -0.00010  -3.04621
   D92        0.14644   0.00000   0.00001  -0.00011  -0.00010   0.14634
   D93       -1.97560   0.00000   0.00015   0.00006   0.00021  -1.97539
   D94        1.19002   0.00000   0.00013   0.00005   0.00018   1.19020
   D95        0.15586   0.00000   0.00016   0.00006   0.00021   0.15607
   D96       -2.96171   0.00000   0.00013   0.00005   0.00018  -2.96153
   D97        2.19485   0.00000   0.00016   0.00005   0.00022   2.19507
   D98       -0.92271   0.00000   0.00014   0.00005   0.00018  -0.92253
   D99        1.30730   0.00000   0.00003  -0.00003   0.00000   1.30730
   D100      -2.86838   0.00000   0.00003  -0.00003   0.00000  -2.86838
   D101      -0.82381   0.00000   0.00003  -0.00003   0.00000  -0.82381
   D102      -2.79593   0.00000   0.00003  -0.00002   0.00001  -2.79593
   D103      -0.68843   0.00000   0.00003  -0.00002   0.00000  -0.68842
   D104       1.35614   0.00000   0.00003  -0.00003   0.00000   1.35615
   D105      -0.74805   0.00000   0.00003  -0.00003   0.00000  -0.74804
   D106       1.35946   0.00000   0.00003  -0.00003   0.00000   1.35946
   D107      -2.87915   0.00000   0.00004  -0.00004   0.00000  -2.87915
   D108       1.33998   0.00000   0.00001  -0.00004  -0.00003   1.33994
   D109      -1.79598   0.00000   0.00001  -0.00004  -0.00003  -1.79600
   D110      -0.85991   0.00000   0.00002  -0.00005  -0.00004  -0.85995
   D111       2.28732   0.00000   0.00002  -0.00005  -0.00003   2.28729
   D112      -2.90076   0.00000   0.00002  -0.00005  -0.00003  -2.90079
   D113       0.24647   0.00000   0.00002  -0.00004  -0.00002   0.24645
   D114      -1.04449   0.00000   0.00002  -0.00008  -0.00007  -1.04455
   D115      -3.13859   0.00000   0.00002  -0.00008  -0.00007  -3.13865
   D116       1.05334   0.00000   0.00002  -0.00008  -0.00007   1.05327
   D117       3.12825   0.00000   0.00002  -0.00008  -0.00007   3.12818
   D118       1.03414   0.00000   0.00002  -0.00008  -0.00007   1.03408
   D119      -1.05711   0.00000   0.00002  -0.00008  -0.00007  -1.05718
   D120       1.08074   0.00000   0.00002  -0.00008  -0.00007   1.08068
   D121      -1.01336   0.00000   0.00002  -0.00008  -0.00007  -1.01342
   D122      -3.10462   0.00000   0.00002  -0.00008  -0.00007  -3.10468
   D123      -1.00992   0.00000   0.00011  -0.00008   0.00003  -1.00989
   D124      -3.10368   0.00000   0.00010  -0.00007   0.00003  -3.10365
   D125       1.08513   0.00000   0.00010  -0.00007   0.00003   1.08516
   D126      -3.10838   0.00000   0.00011  -0.00007   0.00004  -3.10835
   D127       1.08104   0.00000   0.00010  -0.00007   0.00004   1.08107
   D128      -1.01334   0.00000   0.00010  -0.00007   0.00004  -1.01330
   D129       1.12300   0.00000   0.00010  -0.00007   0.00003   1.12303
   D130      -0.97077   0.00000   0.00010  -0.00007   0.00003  -0.97074
   D131      -3.06514   0.00000   0.00010  -0.00007   0.00003  -3.06511
   D132      -3.07968   0.00000   0.00001   0.00000   0.00001  -3.07967
   D133       0.03193   0.00000   0.00001   0.00001   0.00001   0.03195
   D134       0.05630   0.00000   0.00000   0.00000   0.00000   0.05630
   D135      -3.11527   0.00000   0.00000   0.00000   0.00001  -3.11526
   D136       3.12395   0.00000   0.00000   0.00000   0.00000   3.12395
   D137      -0.01583   0.00000   0.00001   0.00000   0.00000  -0.01582
   D138      -0.01207   0.00000   0.00001   0.00000   0.00001  -0.01206
   D139       3.13135   0.00000   0.00001   0.00000   0.00001   3.13136
   D140      -3.11411   0.00000  -0.00003  -0.00001  -0.00004  -3.11415
   D141       0.02976   0.00000  -0.00003   0.00001  -0.00002   0.02974
   D142       0.00367   0.00000  -0.00001   0.00000  -0.00001   0.00366
   D143      -3.13565   0.00000  -0.00001   0.00002   0.00001  -3.13564
   D144       3.11804   0.00000   0.00003   0.00001   0.00003   3.11807
   D145      -0.02318   0.00000   0.00002   0.00000   0.00002  -0.02315
   D146       0.00010   0.00000   0.00000   0.00000   0.00000   0.00011
   D147      -3.14111   0.00000   0.00000  -0.00001  -0.00001  -3.14112
   D148       3.08415   0.00000  -0.00002   0.00001  -0.00001   3.08414
   D149      -0.06448   0.00000  -0.00001   0.00000  -0.00001  -0.06448
   D150      -0.02707   0.00000  -0.00002   0.00000  -0.00002  -0.02709
   D151       3.10749   0.00000  -0.00001   0.00000  -0.00001   3.10748
   D152      -0.02373   0.00000  -0.00001   0.00000  -0.00001  -0.02374
   D153       3.12783   0.00000  -0.00001   0.00000  -0.00002   3.12782
   D154       3.11605   0.00000  -0.00001   0.00000  -0.00001   3.11603
   D155      -0.01558   0.00000  -0.00002   0.00000  -0.00002  -0.01560
   D156      -0.00427   0.00000   0.00001   0.00000   0.00001  -0.00426
   D157       3.13617   0.00000   0.00001   0.00001   0.00001   3.13618
   D158       3.13505   0.00000   0.00001  -0.00002  -0.00001   3.13504
   D159      -0.00770   0.00000   0.00001  -0.00001   0.00000  -0.00770
   D160      -0.00329   0.00000   0.00000   0.00000   0.00001  -0.00328
   D161       3.13968   0.00000   0.00000  -0.00001  -0.00001   3.13967
   D162       3.13793   0.00000   0.00001   0.00001   0.00002   3.13794
   D163      -0.00230   0.00000   0.00000   0.00000   0.00000  -0.00229
   D164      -3.12020   0.00000   0.00002  -0.00001   0.00001  -3.12019
   D165       0.02472   0.00000   0.00003  -0.00001   0.00002   0.02474
   D166       0.02848   0.00000   0.00001   0.00000   0.00000   0.02848
   D167      -3.10979   0.00000   0.00002  -0.00001   0.00001  -3.10978
   D168       0.01520   0.00000   0.00000   0.00000   0.00000   0.01521
   D169      -3.12969   0.00000  -0.00001   0.00001   0.00000  -3.12969
   D170      -3.13633   0.00000   0.00001   0.00000   0.00001  -3.13632
   D171       0.00196   0.00000   0.00000   0.00001   0.00000   0.00197
   D172       0.00106   0.00000   0.00000   0.00000   0.00000   0.00106
   D173      -3.14112   0.00000   0.00000   0.00001   0.00002  -3.14110
   D174      -3.13937   0.00000   0.00000   0.00000  -0.00001  -3.13938
   D175       0.00163   0.00000   0.00000   0.00001   0.00001   0.00164
   D176       0.00270   0.00000  -0.00001   0.00000  -0.00001   0.00269
   D177      -3.13830   0.00000  -0.00001  -0.00001  -0.00002  -3.13833
   D178      -3.14026   0.00000   0.00000   0.00001   0.00001  -3.14026
   D179       0.00192   0.00000  -0.00001   0.00000  -0.00001   0.00191
   D180       3.11813   0.00000  -0.00002  -0.00001  -0.00003   3.11810
   D181      -0.03053   0.00000  -0.00002  -0.00002  -0.00004  -0.03057
   D182      -0.00075   0.00000  -0.00001   0.00000  -0.00001  -0.00076
   D183       3.13378   0.00000  -0.00001  -0.00001  -0.00002   3.13376
   D184      -0.00116   0.00000   0.00002   0.00001   0.00002  -0.00114
   D185       3.12679   0.00000   0.00002   0.00002   0.00005   3.12683
   D186      -3.13566   0.00000   0.00001   0.00002   0.00003  -3.13563
   D187      -0.00771   0.00000   0.00002   0.00003   0.00005  -0.00766
   D188      -0.00005   0.00000  -0.00001   0.00000  -0.00001  -0.00006
   D189       3.14127   0.00000   0.00001  -0.00001  -0.00001   3.14127
   D190      -3.12802   0.00000  -0.00001  -0.00002  -0.00003  -3.12805
   D191       0.01330   0.00000   0.00000  -0.00003  -0.00003   0.01327
   D192       0.00336   0.00000  -0.00001  -0.00001  -0.00002   0.00334
   D193       3.13884   0.00000  -0.00001   0.00001   0.00000   3.13883
   D194      -3.13796   0.00000  -0.00002   0.00000  -0.00002  -3.13798
   D195      -0.00248   0.00000  -0.00003   0.00002  -0.00001  -0.00249
   D196       1.45299   0.00000   0.00021   0.00024   0.00046   1.45345
   D197      -2.73202   0.00000   0.00020   0.00024   0.00044  -2.73158
   D198      -0.63531   0.00000   0.00020   0.00023   0.00043  -0.63488
   D199      -1.68888   0.00000   0.00023   0.00023   0.00046  -1.68842
   D200       0.40930   0.00000   0.00022   0.00023   0.00045   0.40974
   D201       2.50601   0.00000   0.00022   0.00022   0.00043   2.50644
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001100     0.001800     YES
 RMS     Displacement     0.000143     0.001200     YES
 Predicted change in Energy=-3.267825D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,8)                  1.3994         -DE/DX =    0.0                 !
 ! R2    R(1,9)                  1.4133         -DE/DX =    0.0                 !
 ! R3    R(1,10)                 1.6048         -DE/DX =    0.0                 !
 ! R4    R(1,37)                 1.7505         -DE/DX =    0.0                 !
 ! R5    R(2,42)                 1.3732         -DE/DX =    0.0                 !
 ! R6    R(3,42)                 1.3727         -DE/DX =    0.0                 !
 ! R7    R(4,42)                 1.3744         -DE/DX =    0.0                 !
 ! R8    R(5,12)                 1.4415         -DE/DX =    0.0                 !
 ! R9    R(5,21)                 1.3773         -DE/DX =    0.0                 !
 ! R10   R(6,16)                 1.3702         -DE/DX =    0.0                 !
 ! R11   R(6,59)                 0.9746         -DE/DX =    0.0                 !
 ! R12   R(7,21)                 1.2339         -DE/DX =    0.0                 !
 ! R13   R(10,31)                1.4125         -DE/DX =    0.0                 !
 ! R14   R(10,72)                0.9972         -DE/DX =    0.0                 !
 ! R15   R(11,37)                1.356          -DE/DX =    0.0                 !
 ! R16   R(11,41)                1.3391         -DE/DX =    0.0                 !
 ! R17   R(12,13)                1.5285         -DE/DX =    0.0                 !
 ! R18   R(12,14)                1.5368         -DE/DX =    0.0                 !
 ! R19   R(12,15)                1.536          -DE/DX =    0.0                 !
 ! R20   R(13,16)                1.4913         -DE/DX =    0.0                 !
 ! R21   R(13,43)                1.1256         -DE/DX =    0.0                 !
 ! R22   R(13,44)                1.1226         -DE/DX =    0.0                 !
 ! R23   R(14,18)                1.515          -DE/DX =    0.0                 !
 ! R24   R(14,45)                1.1238         -DE/DX =    0.0                 !
 ! R25   R(14,46)                1.1218         -DE/DX =    0.0                 !
 ! R26   R(15,20)                1.5137         -DE/DX =    0.0                 !
 ! R27   R(15,47)                1.1216         -DE/DX =    0.0                 !
 ! R28   R(15,48)                1.1221         -DE/DX =    0.0                 !
 ! R29   R(16,17)                1.3568         -DE/DX =    0.0                 !
 ! R30   R(17,19)                1.4989         -DE/DX =    0.0                 !
 ! R31   R(17,21)                1.4706         -DE/DX =    0.0                 !
 ! R32   R(18,24)                1.49           -DE/DX =    0.0                 !
 ! R33   R(18,49)                1.1227         -DE/DX =    0.0                 !
 ! R34   R(18,50)                1.1245         -DE/DX =    0.0                 !
 ! R35   R(19,22)                1.5273         -DE/DX =    0.0                 !
 ! R36   R(19,23)                1.5028         -DE/DX =    0.0                 !
 ! R37   R(19,51)                1.1343         -DE/DX =    0.0                 !
 ! R38   R(20,25)                1.5075         -DE/DX =    0.0                 !
 ! R39   R(20,52)                1.1231         -DE/DX =    0.0                 !
 ! R40   R(20,53)                1.1216         -DE/DX =    0.0                 !
 ! R41   R(22,26)                1.5072         -DE/DX =    0.0                 !
 ! R42   R(22,54)                1.1224         -DE/DX =    0.0                 !
 ! R43   R(22,55)                1.1219         -DE/DX =    0.0                 !
 ! R44   R(23,27)                1.3966         -DE/DX =    0.0                 !
 ! R45   R(23,28)                1.3994         -DE/DX =    0.0                 !
 ! R46   R(24,29)                1.3985         -DE/DX =    0.0                 !
 ! R47   R(24,30)                1.401          -DE/DX =    0.0                 !
 ! R48   R(25,56)                1.1169         -DE/DX =    0.0                 !
 ! R49   R(25,57)                1.1168         -DE/DX =    0.0                 !
 ! R50   R(25,58)                1.1169         -DE/DX =    0.0                 !
 ! R51   R(26,60)                1.1168         -DE/DX =    0.0                 !
 ! R52   R(26,61)                1.1168         -DE/DX =    0.0                 !
 ! R53   R(26,62)                1.1171         -DE/DX =    0.0                 !
 ! R54   R(27,31)                1.4088         -DE/DX =    0.0                 !
 ! R55   R(27,63)                1.1043         -DE/DX =    0.0                 !
 ! R56   R(28,32)                1.3938         -DE/DX =    0.0                 !
 ! R57   R(28,64)                1.1012         -DE/DX =    0.0                 !
 ! R58   R(29,34)                1.3947         -DE/DX =    0.0                 !
 ! R59   R(29,65)                1.101          -DE/DX =    0.0                 !
 ! R60   R(30,35)                1.3931         -DE/DX =    0.0                 !
 ! R61   R(30,66)                1.1005         -DE/DX =    0.0                 !
 ! R62   R(31,33)                1.4103         -DE/DX =    0.0                 !
 ! R63   R(32,33)                1.3917         -DE/DX =    0.0                 !
 ! R64   R(32,67)                1.1009         -DE/DX =    0.0                 !
 ! R65   R(33,68)                1.1003         -DE/DX =    0.0                 !
 ! R66   R(34,36)                1.394          -DE/DX =    0.0                 !
 ! R67   R(34,69)                1.1016         -DE/DX =    0.0                 !
 ! R68   R(35,36)                1.3954         -DE/DX =    0.0                 !
 ! R69   R(35,70)                1.1001         -DE/DX =    0.0                 !
 ! R70   R(36,71)                1.0998         -DE/DX =    0.0                 !
 ! R71   R(37,38)                1.4033         -DE/DX =    0.0                 !
 ! R72   R(38,39)                1.4002         -DE/DX =    0.0                 !
 ! R73   R(38,73)                1.1031         -DE/DX =    0.0                 !
 ! R74   R(39,40)                1.3927         -DE/DX =    0.0                 !
 ! R75   R(39,74)                1.1026         -DE/DX =    0.0                 !
 ! R76   R(40,41)                1.4134         -DE/DX =    0.0                 !
 ! R77   R(40,42)                1.5223         -DE/DX =    0.0                 !
 ! R78   R(41,75)                1.1074         -DE/DX =    0.0                 !
 ! A1    A(8,1,9)              115.9086         -DE/DX =    0.0                 !
 ! A2    A(8,1,10)             110.6516         -DE/DX =    0.0                 !
 ! A3    A(8,1,37)             107.6479         -DE/DX =    0.0                 !
 ! A4    A(9,1,10)             113.1758         -DE/DX =    0.0                 !
 ! A5    A(9,1,37)             105.6213         -DE/DX =    0.0                 !
 ! A6    A(10,1,37)            102.668          -DE/DX =    0.0                 !
 ! A7    A(12,5,21)            118.9604         -DE/DX =    0.0                 !
 ! A8    A(16,6,59)            108.6839         -DE/DX =    0.0                 !
 ! A9    A(1,10,31)            125.4925         -DE/DX =    0.0                 !
 ! A10   A(1,10,72)            120.9982         -DE/DX =    0.0                 !
 ! A11   A(31,10,72)           113.0518         -DE/DX =    0.0                 !
 ! A12   A(37,11,41)           118.2712         -DE/DX =    0.0                 !
 ! A13   A(5,12,13)            112.0598         -DE/DX =    0.0                 !
 ! A14   A(5,12,14)            106.638          -DE/DX =    0.0                 !
 ! A15   A(5,12,15)            105.084          -DE/DX =    0.0                 !
 ! A16   A(13,12,14)           111.509          -DE/DX =    0.0                 !
 ! A17   A(13,12,15)           110.4104         -DE/DX =    0.0                 !
 ! A18   A(14,12,15)           110.9083         -DE/DX =    0.0                 !
 ! A19   A(12,13,16)           112.9772         -DE/DX =    0.0                 !
 ! A20   A(12,13,43)           109.7549         -DE/DX =    0.0                 !
 ! A21   A(12,13,44)           108.8666         -DE/DX =    0.0                 !
 ! A22   A(16,13,43)           107.5735         -DE/DX =    0.0                 !
 ! A23   A(16,13,44)           110.1968         -DE/DX =    0.0                 !
 ! A24   A(43,13,44)           107.3144         -DE/DX =    0.0                 !
 ! A25   A(12,14,18)           114.1985         -DE/DX =    0.0                 !
 ! A26   A(12,14,45)           107.685          -DE/DX =    0.0                 !
 ! A27   A(12,14,46)           108.4046         -DE/DX =    0.0                 !
 ! A28   A(18,14,45)           109.2933         -DE/DX =    0.0                 !
 ! A29   A(18,14,46)           109.719          -DE/DX =    0.0                 !
 ! A30   A(45,14,46)           107.3028         -DE/DX =    0.0                 !
 ! A31   A(12,15,20)           113.7799         -DE/DX =    0.0                 !
 ! A32   A(12,15,47)           107.8855         -DE/DX =    0.0                 !
 ! A33   A(12,15,48)           108.2585         -DE/DX =    0.0                 !
 ! A34   A(20,15,47)           109.7761         -DE/DX =    0.0                 !
 ! A35   A(20,15,48)           108.8114         -DE/DX =    0.0                 !
 ! A36   A(47,15,48)           108.1812         -DE/DX =    0.0                 !
 ! A37   A(6,16,13)            116.6331         -DE/DX =    0.0                 !
 ! A38   A(6,16,17)            121.0224         -DE/DX =    0.0                 !
 ! A39   A(13,16,17)           122.1536         -DE/DX =    0.0                 !
 ! A40   A(16,17,19)           126.3631         -DE/DX =    0.0                 !
 ! A41   A(16,17,21)           118.0203         -DE/DX =    0.0                 !
 ! A42   A(19,17,21)           115.6048         -DE/DX =    0.0                 !
 ! A43   A(14,18,24)           111.5211         -DE/DX =    0.0                 !
 ! A44   A(14,18,49)           109.8755         -DE/DX =    0.0                 !
 ! A45   A(14,18,50)           109.9096         -DE/DX =    0.0                 !
 ! A46   A(24,18,49)           109.9326         -DE/DX =    0.0                 !
 ! A47   A(24,18,50)           108.2823         -DE/DX =    0.0                 !
 ! A48   A(49,18,50)           107.2107         -DE/DX =    0.0                 !
 ! A49   A(17,19,22)           112.6529         -DE/DX =    0.0                 !
 ! A50   A(17,19,23)           110.6001         -DE/DX =    0.0                 !
 ! A51   A(17,19,51)           107.3804         -DE/DX =    0.0                 !
 ! A52   A(22,19,23)           111.3228         -DE/DX =    0.0                 !
 ! A53   A(22,19,51)           106.9733         -DE/DX =    0.0                 !
 ! A54   A(23,19,51)           107.6366         -DE/DX =    0.0                 !
 ! A55   A(15,20,25)           111.0008         -DE/DX =    0.0                 !
 ! A56   A(15,20,52)           109.2476         -DE/DX =    0.0                 !
 ! A57   A(15,20,53)           110.1041         -DE/DX =    0.0                 !
 ! A58   A(25,20,52)           109.8347         -DE/DX =    0.0                 !
 ! A59   A(25,20,53)           109.4937         -DE/DX =    0.0                 !
 ! A60   A(52,20,53)           107.0774         -DE/DX =    0.0                 !
 ! A61   A(5,21,7)             111.4817         -DE/DX =    0.0                 !
 ! A62   A(5,21,17)            121.1047         -DE/DX =    0.0                 !
 ! A63   A(7,21,17)            127.3592         -DE/DX =    0.0                 !
 ! A64   A(19,22,26)           111.7686         -DE/DX =    0.0                 !
 ! A65   A(19,22,54)           108.5273         -DE/DX =    0.0                 !
 ! A66   A(19,22,55)           109.9169         -DE/DX =    0.0                 !
 ! A67   A(26,22,54)           109.4143         -DE/DX =    0.0                 !
 ! A68   A(26,22,55)           109.7366         -DE/DX =    0.0                 !
 ! A69   A(54,22,55)           107.3664         -DE/DX =    0.0                 !
 ! A70   A(19,23,27)           120.5211         -DE/DX =    0.0                 !
 ! A71   A(19,23,28)           119.9714         -DE/DX =    0.0                 !
 ! A72   A(27,23,28)           119.5068         -DE/DX =    0.0                 !
 ! A73   A(18,24,29)           120.7278         -DE/DX =    0.0                 !
 ! A74   A(18,24,30)           120.0626         -DE/DX =    0.0                 !
 ! A75   A(29,24,30)           119.1955         -DE/DX =    0.0                 !
 ! A76   A(20,25,56)           110.854          -DE/DX =    0.0                 !
 ! A77   A(20,25,57)           110.1328         -DE/DX =    0.0                 !
 ! A78   A(20,25,58)           110.6984         -DE/DX =    0.0                 !
 ! A79   A(56,25,57)           108.4177         -DE/DX =    0.0                 !
 ! A80   A(56,25,58)           108.2919         -DE/DX =    0.0                 !
 ! A81   A(57,25,58)           108.367          -DE/DX =    0.0                 !
 ! A82   A(22,26,60)           110.6659         -DE/DX =    0.0                 !
 ! A83   A(22,26,61)           110.0528         -DE/DX =    0.0                 !
 ! A84   A(22,26,62)           110.8713         -DE/DX =    0.0                 !
 ! A85   A(60,26,61)           108.5405         -DE/DX =    0.0                 !
 ! A86   A(60,26,62)           108.1731         -DE/DX =    0.0                 !
 ! A87   A(61,26,62)           108.4631         -DE/DX =    0.0                 !
 ! A88   A(23,27,31)           120.6181         -DE/DX =    0.0                 !
 ! A89   A(23,27,63)           119.0215         -DE/DX =    0.0                 !
 ! A90   A(31,27,63)           120.3379         -DE/DX =    0.0                 !
 ! A91   A(23,28,32)           120.0683         -DE/DX =    0.0                 !
 ! A92   A(23,28,64)           120.0098         -DE/DX =    0.0                 !
 ! A93   A(32,28,64)           119.9218         -DE/DX =    0.0                 !
 ! A94   A(24,29,34)           120.3909         -DE/DX =    0.0                 !
 ! A95   A(24,29,65)           119.9105         -DE/DX =    0.0                 !
 ! A96   A(34,29,65)           119.6985         -DE/DX =    0.0                 !
 ! A97   A(24,30,35)           120.354          -DE/DX =    0.0                 !
 ! A98   A(24,30,66)           119.6366         -DE/DX =    0.0                 !
 ! A99   A(35,30,66)           120.0094         -DE/DX =    0.0                 !
 ! A100  A(10,31,27)           120.0595         -DE/DX =    0.0                 !
 ! A101  A(10,31,33)           120.7275         -DE/DX =    0.0                 !
 ! A102  A(27,31,33)           119.2118         -DE/DX =    0.0                 !
 ! A103  A(28,32,33)           120.8854         -DE/DX =    0.0                 !
 ! A104  A(28,32,67)           119.705          -DE/DX =    0.0                 !
 ! A105  A(33,32,67)           119.4071         -DE/DX =    0.0                 !
 ! A106  A(31,33,32)           119.6077         -DE/DX =    0.0                 !
 ! A107  A(31,33,68)           120.609          -DE/DX =    0.0                 !
 ! A108  A(32,33,68)           119.7831         -DE/DX =    0.0                 !
 ! A109  A(29,34,36)           120.1286         -DE/DX =    0.0                 !
 ! A110  A(29,34,69)           119.9421         -DE/DX =    0.0                 !
 ! A111  A(36,34,69)           119.9293         -DE/DX =    0.0                 !
 ! A112  A(30,35,36)           120.1461         -DE/DX =    0.0                 !
 ! A113  A(30,35,70)           119.8727         -DE/DX =    0.0                 !
 ! A114  A(36,35,70)           119.9812         -DE/DX =    0.0                 !
 ! A115  A(34,36,35)           119.7843         -DE/DX =    0.0                 !
 ! A116  A(34,36,71)           120.0907         -DE/DX =    0.0                 !
 ! A117  A(35,36,71)           120.125          -DE/DX =    0.0                 !
 ! A118  A(1,37,11)            117.1832         -DE/DX =    0.0                 !
 ! A119  A(1,37,38)            120.3472         -DE/DX =    0.0                 !
 ! A120  A(11,37,38)           122.4575         -DE/DX =    0.0                 !
 ! A121  A(37,38,39)           119.1479         -DE/DX =    0.0                 !
 ! A122  A(37,38,73)           120.1871         -DE/DX =    0.0                 !
 ! A123  A(39,38,73)           120.6638         -DE/DX =    0.0                 !
 ! A124  A(38,39,40)           118.3939         -DE/DX =    0.0                 !
 ! A125  A(38,39,74)           120.8833         -DE/DX =    0.0                 !
 ! A126  A(40,39,74)           120.7181         -DE/DX =    0.0                 !
 ! A127  A(39,40,41)           118.9811         -DE/DX =    0.0                 !
 ! A128  A(39,40,42)           120.5652         -DE/DX =    0.0                 !
 ! A129  A(41,40,42)           120.4537         -DE/DX =    0.0                 !
 ! A130  A(11,41,40)           122.7479         -DE/DX =    0.0                 !
 ! A131  A(11,41,75)           116.5189         -DE/DX =    0.0                 !
 ! A132  A(40,41,75)           120.7324         -DE/DX =    0.0                 !
 ! A133  A(2,42,3)             104.4297         -DE/DX =    0.0                 !
 ! A134  A(2,42,4)             104.328          -DE/DX =    0.0                 !
 ! A135  A(2,42,40)            114.0714         -DE/DX =    0.0                 !
 ! A136  A(3,42,4)             104.4528         -DE/DX =    0.0                 !
 ! A137  A(3,42,40)            114.4793         -DE/DX =    0.0                 !
 ! A138  A(4,42,40)            113.9247         -DE/DX =    0.0                 !
 ! D1    D(8,1,10,31)          150.2226         -DE/DX =    0.0                 !
 ! D2    D(8,1,10,72)          -38.0915         -DE/DX =    0.0                 !
 ! D3    D(9,1,10,31)           18.2108         -DE/DX =    0.0                 !
 ! D4    D(9,1,10,72)         -170.1033         -DE/DX =    0.0                 !
 ! D5    D(37,1,10,31)         -95.1456         -DE/DX =    0.0                 !
 ! D6    D(37,1,10,72)          76.5404         -DE/DX =    0.0                 !
 ! D7    D(8,1,37,11)           65.7627         -DE/DX =    0.0                 !
 ! D8    D(8,1,37,38)         -113.0027         -DE/DX =    0.0                 !
 ! D9    D(9,1,37,11)         -169.8312         -DE/DX =    0.0                 !
 ! D10   D(9,1,37,38)           11.4034         -DE/DX =    0.0                 !
 ! D11   D(10,1,37,11)         -51.0352         -DE/DX =    0.0                 !
 ! D12   D(10,1,37,38)         130.1993         -DE/DX =    0.0                 !
 ! D13   D(21,5,12,13)         -41.0573         -DE/DX =    0.0                 !
 ! D14   D(21,5,12,14)          81.2184         -DE/DX =    0.0                 !
 ! D15   D(21,5,12,15)        -160.9871         -DE/DX =    0.0                 !
 ! D16   D(12,5,21,7)         -165.3132         -DE/DX =    0.0                 !
 ! D17   D(12,5,21,17)          17.1805         -DE/DX =    0.0                 !
 ! D18   D(59,6,16,13)         -42.5667         -DE/DX =    0.0                 !
 ! D19   D(59,6,16,17)         142.3492         -DE/DX =    0.0                 !
 ! D20   D(1,10,31,27)         -51.7387         -DE/DX =    0.0                 !
 ! D21   D(1,10,31,33)         128.6707         -DE/DX =    0.0                 !
 ! D22   D(72,10,31,27)        136.0028         -DE/DX =    0.0                 !
 ! D23   D(72,10,31,33)        -43.5878         -DE/DX =    0.0                 !
 ! D24   D(41,11,37,1)        -178.514          -DE/DX =    0.0                 !
 ! D25   D(41,11,37,38)          0.2233         -DE/DX =    0.0                 !
 ! D26   D(37,11,41,40)         -0.2987         -DE/DX =    0.0                 !
 ! D27   D(37,11,41,75)       -179.9624         -DE/DX =    0.0                 !
 ! D28   D(5,12,13,16)          41.8139         -DE/DX =    0.0                 !
 ! D29   D(5,12,13,43)         -78.2344         -DE/DX =    0.0                 !
 ! D30   D(5,12,13,44)         164.578          -DE/DX =    0.0                 !
 ! D31   D(14,12,13,16)        -77.6429         -DE/DX =    0.0                 !
 ! D32   D(14,12,13,43)        162.3088         -DE/DX =    0.0                 !
 ! D33   D(14,12,13,44)         45.1213         -DE/DX =    0.0                 !
 ! D34   D(15,12,13,16)        158.5827         -DE/DX =    0.0                 !
 ! D35   D(15,12,13,43)         38.5344         -DE/DX =    0.0                 !
 ! D36   D(15,12,13,44)        -78.6532         -DE/DX =    0.0                 !
 ! D37   D(5,12,14,18)         164.9903         -DE/DX =    0.0                 !
 ! D38   D(5,12,14,45)          43.4237         -DE/DX =    0.0                 !
 ! D39   D(5,12,14,46)         -72.368          -DE/DX =    0.0                 !
 ! D40   D(13,12,14,18)        -72.3877         -DE/DX =    0.0                 !
 ! D41   D(13,12,14,45)        166.0456         -DE/DX =    0.0                 !
 ! D42   D(13,12,14,46)         50.254          -DE/DX =    0.0                 !
 ! D43   D(15,12,14,18)         51.1045         -DE/DX =    0.0                 !
 ! D44   D(15,12,14,45)        -70.4621         -DE/DX =    0.0                 !
 ! D45   D(15,12,14,46)        173.7462         -DE/DX =    0.0                 !
 ! D46   D(5,12,15,20)          46.2799         -DE/DX =    0.0                 !
 ! D47   D(5,12,15,47)         168.3332         -DE/DX =    0.0                 !
 ! D48   D(5,12,15,48)         -74.8128         -DE/DX =    0.0                 !
 ! D49   D(13,12,15,20)        -74.7391         -DE/DX =    0.0                 !
 ! D50   D(13,12,15,47)         47.3143         -DE/DX =    0.0                 !
 ! D51   D(13,12,15,48)        164.1683         -DE/DX =    0.0                 !
 ! D52   D(14,12,15,20)        161.1402         -DE/DX =    0.0                 !
 ! D53   D(14,12,15,47)        -76.8064         -DE/DX =    0.0                 !
 ! D54   D(14,12,15,48)         40.0476         -DE/DX =    0.0                 !
 ! D55   D(12,13,16,6)         163.9334         -DE/DX =    0.0                 !
 ! D56   D(12,13,16,17)        -21.0427         -DE/DX =    0.0                 !
 ! D57   D(43,13,16,6)         -74.7758         -DE/DX =    0.0                 !
 ! D58   D(43,13,16,17)        100.2482         -DE/DX =    0.0                 !
 ! D59   D(44,13,16,6)          41.913          -DE/DX =    0.0                 !
 ! D60   D(44,13,16,17)       -143.0631         -DE/DX =    0.0                 !
 ! D61   D(12,14,18,24)       -173.7535         -DE/DX =    0.0                 !
 ! D62   D(12,14,18,49)         64.0901         -DE/DX =    0.0                 !
 ! D63   D(12,14,18,50)        -53.6564         -DE/DX =    0.0                 !
 ! D64   D(45,14,18,24)        -53.0777         -DE/DX =    0.0                 !
 ! D65   D(45,14,18,49)       -175.234          -DE/DX =    0.0                 !
 ! D66   D(45,14,18,50)         67.0194         -DE/DX =    0.0                 !
 ! D67   D(46,14,18,24)         64.3237         -DE/DX =    0.0                 !
 ! D68   D(46,14,18,49)        -57.8326         -DE/DX =    0.0                 !
 ! D69   D(46,14,18,50)       -175.5792         -DE/DX =    0.0                 !
 ! D70   D(12,15,20,25)       -179.5678         -DE/DX =    0.0                 !
 ! D71   D(12,15,20,52)        -58.3022         -DE/DX =    0.0                 !
 ! D72   D(12,15,20,53)         59.0229         -DE/DX =    0.0                 !
 ! D73   D(47,15,20,25)         59.4299         -DE/DX =    0.0                 !
 ! D74   D(47,15,20,52)       -179.3045         -DE/DX =    0.0                 !
 ! D75   D(47,15,20,53)        -61.9795         -DE/DX =    0.0                 !
 ! D76   D(48,15,20,25)        -58.7844         -DE/DX =    0.0                 !
 ! D77   D(48,15,20,52)         62.4812         -DE/DX =    0.0                 !
 ! D78   D(48,15,20,53)        179.8062         -DE/DX =    0.0                 !
 ! D79   D(6,16,17,19)          -7.2063         -DE/DX =    0.0                 !
 ! D80   D(6,16,17,21)         171.4849         -DE/DX =    0.0                 !
 ! D81   D(13,16,17,19)        177.9848         -DE/DX =    0.0                 !
 ! D82   D(13,16,17,21)         -3.324          -DE/DX =    0.0                 !
 ! D83   D(16,17,19,22)         56.8253         -DE/DX =    0.0                 !
 ! D84   D(16,17,19,23)        -68.4709         -DE/DX =    0.0                 !
 ! D85   D(16,17,19,51)        174.3475         -DE/DX =    0.0                 !
 ! D86   D(21,17,19,22)       -121.8935         -DE/DX =    0.0                 !
 ! D87   D(21,17,19,23)        112.8103         -DE/DX =    0.0                 !
 ! D88   D(21,17,19,51)         -4.3712         -DE/DX =    0.0                 !
 ! D89   D(16,17,21,5)           6.6393         -DE/DX =    0.0                 !
 ! D90   D(16,17,21,7)        -170.4409         -DE/DX =    0.0                 !
 ! D91   D(19,17,21,5)        -174.5294         -DE/DX =    0.0                 !
 ! D92   D(19,17,21,7)           8.3903         -DE/DX =    0.0                 !
 ! D93   D(14,18,24,29)       -113.1935         -DE/DX =    0.0                 !
 ! D94   D(14,18,24,30)         68.1831         -DE/DX =    0.0                 !
 ! D95   D(49,18,24,29)          8.93           -DE/DX =    0.0                 !
 ! D96   D(49,18,24,30)       -169.6934         -DE/DX =    0.0                 !
 ! D97   D(50,18,24,29)        125.7558         -DE/DX =    0.0                 !
 ! D98   D(50,18,24,30)        -52.8676         -DE/DX =    0.0                 !
 ! D99   D(17,19,22,26)         74.9027         -DE/DX =    0.0                 !
 ! D100  D(17,19,22,54)       -164.3462         -DE/DX =    0.0                 !
 ! D101  D(17,19,22,55)        -47.2009         -DE/DX =    0.0                 !
 ! D102  D(23,19,22,26)       -160.1951         -DE/DX =    0.0                 !
 ! D103  D(23,19,22,54)        -39.4439         -DE/DX =    0.0                 !
 ! D104  D(23,19,22,55)         77.7014         -DE/DX =    0.0                 !
 ! D105  D(51,19,22,26)        -42.8599         -DE/DX =    0.0                 !
 ! D106  D(51,19,22,54)         77.8913         -DE/DX =    0.0                 !
 ! D107  D(51,19,22,55)       -164.9634         -DE/DX =    0.0                 !
 ! D108  D(17,19,23,27)         76.775          -DE/DX =    0.0                 !
 ! D109  D(17,19,23,28)       -102.902          -DE/DX =    0.0                 !
 ! D110  D(22,19,23,27)        -49.2695         -DE/DX =    0.0                 !
 ! D111  D(22,19,23,28)        131.0536         -DE/DX =    0.0                 !
 ! D112  D(51,19,23,27)       -166.2014         -DE/DX =    0.0                 !
 ! D113  D(51,19,23,28)         14.1216         -DE/DX =    0.0                 !
 ! D114  D(15,20,25,56)        -59.8446         -DE/DX =    0.0                 !
 ! D115  D(15,20,25,57)       -179.8278         -DE/DX =    0.0                 !
 ! D116  D(15,20,25,58)         60.3519         -DE/DX =    0.0                 !
 ! D117  D(52,20,25,56)        179.2353         -DE/DX =    0.0                 !
 ! D118  D(52,20,25,57)         59.2521         -DE/DX =    0.0                 !
 ! D119  D(52,20,25,58)        -60.5682         -DE/DX =    0.0                 !
 ! D120  D(53,20,25,56)         61.9221         -DE/DX =    0.0                 !
 ! D121  D(53,20,25,57)        -58.0611         -DE/DX =    0.0                 !
 ! D122  D(53,20,25,58)       -177.8814         -DE/DX =    0.0                 !
 ! D123  D(19,22,26,60)        -57.8639         -DE/DX =    0.0                 !
 ! D124  D(19,22,26,61)       -177.8278         -DE/DX =    0.0                 !
 ! D125  D(19,22,26,62)         62.1733         -DE/DX =    0.0                 !
 ! D126  D(54,22,26,60)       -178.0973         -DE/DX =    0.0                 !
 ! D127  D(54,22,26,61)         61.9388         -DE/DX =    0.0                 !
 ! D128  D(54,22,26,62)        -58.0601         -DE/DX =    0.0                 !
 ! D129  D(55,22,26,60)         64.343          -DE/DX =    0.0                 !
 ! D130  D(55,22,26,61)        -55.6208         -DE/DX =    0.0                 !
 ! D131  D(55,22,26,62)       -175.6197         -DE/DX =    0.0                 !
 ! D132  D(19,23,27,31)       -176.4528         -DE/DX =    0.0                 !
 ! D133  D(19,23,27,63)          1.8297         -DE/DX =    0.0                 !
 ! D134  D(28,23,27,31)          3.2257         -DE/DX =    0.0                 !
 ! D135  D(28,23,27,63)       -178.4919         -DE/DX =    0.0                 !
 ! D136  D(19,23,28,32)        178.989          -DE/DX =    0.0                 !
 ! D137  D(19,23,28,64)         -0.9068         -DE/DX =    0.0                 !
 ! D138  D(27,23,28,32)         -0.6913         -DE/DX =    0.0                 !
 ! D139  D(27,23,28,64)        179.4129         -DE/DX =    0.0                 !
 ! D140  D(18,24,29,34)       -178.4252         -DE/DX =    0.0                 !
 ! D141  D(18,24,29,65)          1.7053         -DE/DX =    0.0                 !
 ! D142  D(30,24,29,34)          0.21           -DE/DX =    0.0                 !
 ! D143  D(30,24,29,65)       -179.6595         -DE/DX =    0.0                 !
 ! D144  D(18,24,30,35)        178.6505         -DE/DX =    0.0                 !
 ! D145  D(18,24,30,66)         -1.3279         -DE/DX =    0.0                 !
 ! D146  D(29,24,30,35)          0.006          -DE/DX =    0.0                 !
 ! D147  D(29,24,30,66)       -179.9723         -DE/DX =    0.0                 !
 ! D148  D(23,27,31,10)        176.7089         -DE/DX =    0.0                 !
 ! D149  D(23,27,31,33)         -3.6942         -DE/DX =    0.0                 !
 ! D150  D(63,27,31,10)         -1.5508         -DE/DX =    0.0                 !
 ! D151  D(63,27,31,33)        178.046          -DE/DX =    0.0                 !
 ! D152  D(23,28,32,33)         -1.3596         -DE/DX =    0.0                 !
 ! D153  D(23,28,32,67)        179.2115         -DE/DX =    0.0                 !
 ! D154  D(64,28,32,33)        178.5363         -DE/DX =    0.0                 !
 ! D155  D(64,28,32,67)         -0.8926         -DE/DX =    0.0                 !
 ! D156  D(24,29,34,36)         -0.2445         -DE/DX =    0.0                 !
 ! D157  D(24,29,34,69)        179.6893         -DE/DX =    0.0                 !
 ! D158  D(65,29,34,36)        179.6253         -DE/DX =    0.0                 !
 ! D159  D(65,29,34,69)         -0.4409         -DE/DX =    0.0                 !
 ! D160  D(24,30,35,36)         -0.1883         -DE/DX =    0.0                 !
 ! D161  D(24,30,35,70)        179.8902         -DE/DX =    0.0                 !
 ! D162  D(66,30,35,36)        179.7899         -DE/DX =    0.0                 !
 ! D163  D(66,30,35,70)         -0.1315         -DE/DX =    0.0                 !
 ! D164  D(10,31,33,32)       -178.7743         -DE/DX =    0.0                 !
 ! D165  D(10,31,33,68)          1.4165         -DE/DX =    0.0                 !
 ! D166  D(27,31,33,32)          1.6316         -DE/DX =    0.0                 !
 ! D167  D(27,31,33,68)       -178.1776         -DE/DX =    0.0                 !
 ! D168  D(28,32,33,31)          0.8712         -DE/DX =    0.0                 !
 ! D169  D(28,32,33,68)       -179.318          -DE/DX =    0.0                 !
 ! D170  D(67,32,33,31)       -179.6983         -DE/DX =    0.0                 !
 ! D171  D(67,32,33,68)          0.1125         -DE/DX =    0.0                 !
 ! D172  D(29,34,36,35)          0.0609         -DE/DX =    0.0                 !
 ! D173  D(29,34,36,71)       -179.9728         -DE/DX =    0.0                 !
 ! D174  D(69,34,36,35)       -179.8729         -DE/DX =    0.0                 !
 ! D175  D(69,34,36,71)          0.0934         -DE/DX =    0.0                 !
 ! D176  D(30,35,36,34)          0.1547         -DE/DX =    0.0                 !
 ! D177  D(30,35,36,71)       -179.8116         -DE/DX =    0.0                 !
 ! D178  D(70,35,36,34)       -179.9239         -DE/DX =    0.0                 !
 ! D179  D(70,35,36,71)          0.1098         -DE/DX =    0.0                 !
 ! D180  D(1,37,38,39)         178.6556         -DE/DX =    0.0                 !
 ! D181  D(1,37,38,73)          -1.749          -DE/DX =    0.0                 !
 ! D182  D(11,37,38,39)         -0.0429         -DE/DX =    0.0                 !
 ! D183  D(11,37,38,73)        179.5526         -DE/DX =    0.0                 !
 ! D184  D(37,38,39,40)         -0.0666         -DE/DX =    0.0                 !
 ! D185  D(37,38,39,74)        179.1516         -DE/DX =    0.0                 !
 ! D186  D(73,38,39,40)       -179.6601         -DE/DX =    0.0                 !
 ! D187  D(73,38,39,74)         -0.4419         -DE/DX =    0.0                 !
 ! D188  D(38,39,40,41)         -0.0027         -DE/DX =    0.0                 !
 ! D189  D(38,39,40,42)        179.9817         -DE/DX =    0.0                 !
 ! D190  D(74,39,40,41)       -179.2222         -DE/DX =    0.0                 !
 ! D191  D(74,39,40,42)          0.7621         -DE/DX =    0.0                 !
 ! D192  D(39,40,41,11)          0.1923         -DE/DX =    0.0                 !
 ! D193  D(39,40,41,75)        179.8423         -DE/DX =    0.0                 !
 ! D194  D(42,40,41,11)       -179.792          -DE/DX =    0.0                 !
 ! D195  D(42,40,41,75)         -0.1421         -DE/DX =    0.0                 !
 ! D196  D(39,40,42,2)          83.2502         -DE/DX =    0.0                 !
 ! D197  D(39,40,42,3)        -156.5332         -DE/DX =    0.0                 !
 ! D198  D(39,40,42,4)         -36.4006         -DE/DX =    0.0                 !
 ! D199  D(41,40,42,2)         -96.7657         -DE/DX =    0.0                 !
 ! D200  D(41,40,42,3)          23.451          -DE/DX =    0.0                 !
 ! D201  D(41,40,42,4)         143.5835         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C31H33F3N2O5S
 Framework group  C1[X(C31H33F3N2O5S)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -1.630144   -2.729994   -1.384556
      2          9           0       -7.058573    1.175750   -1.094590
      3          9           0       -6.961653    0.513366    0.969731
      4          9           0       -5.820608    2.246546    0.330073
      5          8           0        4.285234    1.353178    0.492435
      6          8           0        2.317449   -1.652324   -1.662694
      7          8           0        4.897825   -0.046996    2.018294
      8          8           0       -2.120827   -3.629107   -2.338072
      9          8           0       -0.543292   -1.925687   -1.795971
     10          7           0       -1.371931   -3.473258    0.014072
     11          7           0       -4.011893   -2.122875   -0.369412
     12          6           0        3.316498    1.771291   -0.489708
     13          6           0        3.025672    0.673512   -1.512738
     14          6           0        2.049958    2.170601    0.283718
     15          6           0        3.946112    2.991611   -1.177867
     16          6           0        2.902957   -0.678902   -0.896400
     17          6           0        3.432602   -0.969530    0.318463
     18          6           0        1.051377    2.968435   -0.529546
     19          6           0        3.330001   -2.277814    1.042742
     20          6           0        5.394955    2.792180   -1.568260
     21          6           0        4.210618    0.075351    1.000814
     22          6           0        3.870304   -3.447867    0.223152
     23          6           0        1.915743   -2.527642    1.485402
     24          6           0       -0.078850    3.450711    0.313136
     25          6           0        5.951973    4.028270   -2.227222
     26          6           0        5.376854   -3.451303    0.179616
     27          6           0        0.949897   -2.949815    0.569261
     28          6           0        1.556943   -2.330752    2.823632
     29          6           0       -1.374865    2.963134    0.117395
     30          6           0        0.143945    4.424108    1.295814
     31          6           0       -0.392085   -3.113083    0.965529
     32          6           0        0.241097   -2.541545    3.232126
     33          6           0       -0.738259   -2.921137    2.319112
     34          6           0       -2.433330    3.443438    0.888211
     35          6           0       -0.913446    4.899725    2.068090
     36          6           0       -2.204803    4.411514    1.864812
     37          6           0       -2.920974   -1.614057   -0.993680
     38          6           0       -2.818354   -0.259673   -1.346290
     39          6           0       -3.877919    0.605197   -1.046702
     40          6           0       -4.999346    0.082116   -0.407563
     41          6           0       -5.025338   -1.294273   -0.087364
     42          6           0       -6.179547    0.977966   -0.058282
     43          1           0        3.858062    0.628066   -2.269002
     44          1           0        2.084705    0.933736   -2.066828
     45          1           0        2.370637    2.775389    1.174948
     46          1           0        1.562802    1.237435    0.671528
     47          1           0        3.336205    3.225723   -2.089557
     48          1           0        3.877223    3.864973   -0.476796
     49          1           0        0.658795    2.341194   -1.373857
     50          1           0        1.557170    3.862657   -0.986641
     51          1           0        3.973088   -2.200913    1.973978
     52          1           0        5.994914    2.545895   -0.651362
     53          1           0        5.489303    1.920394   -2.267602
     54          1           0        3.508247   -4.404409    0.685427
     55          1           0        3.461219   -3.404526   -0.820610
     56          1           0        5.375597    4.280992   -3.149942
     57          1           0        7.019373    3.864351   -2.511776
     58          1           0        5.902973    4.901880   -1.533010
     59          1           0        1.541514   -1.271013   -2.112449
     60          1           0        5.761063   -2.492824   -0.245859
     61          1           0        5.739605   -4.293475   -0.457861
     62          1           0        5.804334   -3.573728    1.204371
     63          1           0        1.247318   -3.126897   -0.479350
     64          1           0        2.314017   -2.007297    3.554972
     65          1           0       -1.562345    2.194044   -0.647749
     66          1           0        1.160900    4.813223    1.455682
     67          1           0       -0.031770   -2.397483    4.288853
     68          1           0       -1.773712   -3.071756    2.659357
     69          1           0       -3.452167    3.057881    0.724290
     70          1           0       -0.729210    5.662828    2.838782
     71          1           0       -3.039814    4.789482    2.472569
     72          1           0       -1.993974   -4.180024    0.342571
     73          1           0       -1.909988    0.115847   -1.846875
     74          1           0       -3.821871    1.677200   -1.298275
     75          1           0       -5.901093   -1.740091    0.423063
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0979597      0.0538819      0.0412931

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.92850  -1.80651  -1.80372  -1.54193  -1.51342
 Alpha  occ. eigenvalues --   -1.48712  -1.46572  -1.44170  -1.41884  -1.41492
 Alpha  occ. eigenvalues --   -1.39204  -1.36378  -1.31313  -1.30867  -1.28633
 Alpha  occ. eigenvalues --   -1.27531  -1.22698  -1.22615  -1.17537  -1.16656
 Alpha  occ. eigenvalues --   -1.16369  -1.11704  -1.08757  -1.04341  -1.03371
 Alpha  occ. eigenvalues --   -0.97214  -0.94903  -0.94031  -0.90616  -0.89691
 Alpha  occ. eigenvalues --   -0.87784  -0.86516  -0.85088  -0.84663  -0.82006
 Alpha  occ. eigenvalues --   -0.80336  -0.78020  -0.77382  -0.74854  -0.73648
 Alpha  occ. eigenvalues --   -0.73325  -0.72844  -0.71031  -0.69398  -0.69118
 Alpha  occ. eigenvalues --   -0.68387  -0.66314  -0.65625  -0.64963  -0.63548
 Alpha  occ. eigenvalues --   -0.63174  -0.61473  -0.61173  -0.60449  -0.60343
 Alpha  occ. eigenvalues --   -0.60158  -0.59353  -0.58683  -0.58576  -0.58146
 Alpha  occ. eigenvalues --   -0.57938  -0.57905  -0.57391  -0.56933  -0.56563
 Alpha  occ. eigenvalues --   -0.56119  -0.55911  -0.55632  -0.55134  -0.54827
 Alpha  occ. eigenvalues --   -0.54579  -0.54180  -0.53490  -0.52789  -0.52645
 Alpha  occ. eigenvalues --   -0.51985  -0.51659  -0.51543  -0.51165  -0.50660
 Alpha  occ. eigenvalues --   -0.50600  -0.50565  -0.49788  -0.49423  -0.49099
 Alpha  occ. eigenvalues --   -0.48625  -0.48135  -0.47801  -0.47547  -0.46930
 Alpha  occ. eigenvalues --   -0.46389  -0.46292  -0.45783  -0.45599  -0.45187
 Alpha  occ. eigenvalues --   -0.44497  -0.44309  -0.43902  -0.43590  -0.43277
 Alpha  occ. eigenvalues --   -0.43121  -0.43019  -0.42126  -0.41717  -0.41489
 Alpha  occ. eigenvalues --   -0.41268  -0.39937  -0.36573  -0.36297  -0.35845
 Alpha  occ. eigenvalues --   -0.35657  -0.35191
 Alpha virt. eigenvalues --   -0.05949  -0.04221  -0.02952  -0.00597   0.00285
 Alpha virt. eigenvalues --    0.00674   0.00711   0.01001   0.03509   0.04559
 Alpha virt. eigenvalues --    0.05450   0.06614   0.07649   0.08002   0.08566
 Alpha virt. eigenvalues --    0.09027   0.09199   0.09533   0.09571   0.09798
 Alpha virt. eigenvalues --    0.10558   0.10636   0.10707   0.10871   0.10930
 Alpha virt. eigenvalues --    0.11039   0.11332   0.11684   0.11958   0.12371
 Alpha virt. eigenvalues --    0.12643   0.12986   0.13024   0.13208   0.13443
 Alpha virt. eigenvalues --    0.13554   0.13585   0.13727   0.13862   0.13952
 Alpha virt. eigenvalues --    0.13967   0.14195   0.14270   0.14387   0.14426
 Alpha virt. eigenvalues --    0.14771   0.14990   0.15122   0.15324   0.15362
 Alpha virt. eigenvalues --    0.15559   0.15581   0.15637   0.15881   0.15979
 Alpha virt. eigenvalues --    0.16068   0.16132   0.16204   0.16396   0.16736
 Alpha virt. eigenvalues --    0.16824   0.16979   0.17203   0.17387   0.17438
 Alpha virt. eigenvalues --    0.17761   0.17823   0.17909   0.18101   0.18120
 Alpha virt. eigenvalues --    0.18165   0.18372   0.18413   0.18818   0.18961
 Alpha virt. eigenvalues --    0.18971   0.19213   0.19312   0.19459   0.19685
 Alpha virt. eigenvalues --    0.19729   0.19918   0.20051   0.20236   0.21161
 Alpha virt. eigenvalues --    0.21456   0.21924   0.22387   0.25192
          Condensed to atoms (all electrons):
 Mulliken atomic charges:
              1
     1  S    2.854210
     2  F   -0.154482
     3  F   -0.157553
     4  F   -0.162026
     5  O   -0.257159
     6  O   -0.258051
     7  O   -0.309653
     8  O   -0.900132
     9  O   -0.954802
    10  N   -0.827469
    11  N   -0.078203
    12  C    0.101201
    13  C   -0.199238
    14  C   -0.184271
    15  C   -0.150811
    16  C    0.112813
    17  C   -0.211894
    18  C   -0.118761
    19  C   -0.011209
    20  C   -0.160266
    21  C    0.347715
    22  C   -0.155244
    23  C   -0.046017
    24  C   -0.071092
    25  C   -0.211062
    26  C   -0.209906
    27  C   -0.132973
    28  C   -0.121001
    29  C   -0.134245
    30  C   -0.124593
    31  C    0.034285
    32  C   -0.118787
    33  C   -0.143397
    34  C   -0.131756
    35  C   -0.123306
    36  C   -0.125868
    37  C   -0.667420
    38  C   -0.085930
    39  C   -0.060347
    40  C   -0.170402
    41  C   -0.030932
    42  C    0.470310
    43  H    0.127096
    44  H    0.111971
    45  H    0.111711
    46  H    0.097998
    47  H    0.083784
    48  H    0.098321
    49  H    0.079507
    50  H    0.094818
    51  H    0.125903
    52  H    0.109213
    53  H    0.074441
    54  H    0.083460
    55  H    0.099456
    56  H    0.067686
    57  H    0.077686
    58  H    0.074781
    59  H    0.256111
    60  H    0.077110
    61  H    0.072457
    62  H    0.076424
    63  H    0.166729
    64  H    0.147251
    65  H    0.118274
    66  H    0.135029
    67  H    0.138220
    68  H    0.137246
    69  H    0.131447
    70  H    0.134703
    71  H    0.135310
    72  H    0.267325
    73  H    0.174912
    74  H    0.166254
    75  H    0.187090
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  S    2.854210
     2  F   -0.154482
     3  F   -0.157553
     4  F   -0.162026
     5  O   -0.257159
     6  O   -0.001940
     7  O   -0.309653
     8  O   -0.900132
     9  O   -0.954802
    10  N   -0.560144
    11  N   -0.078203
    12  C    0.101201
    13  C    0.039828
    14  C    0.025437
    15  C    0.031294
    16  C    0.112813
    17  C   -0.211894
    18  C    0.055563
    19  C    0.114694
    20  C    0.023388
    21  C    0.347715
    22  C    0.027673
    23  C   -0.046017
    24  C   -0.071092
    25  C    0.009092
    26  C    0.016084
    27  C    0.033756
    28  C    0.026250
    29  C   -0.015972
    30  C    0.010436
    31  C    0.034285
    32  C    0.019433
    33  C   -0.006151
    34  C   -0.000309
    35  C    0.011397
    36  C    0.009443
    37  C   -0.667420
    38  C    0.088982
    39  C    0.105907
    40  C   -0.170402
    41  C    0.156159
    42  C    0.470310
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.3739    Y=              1.8427    Z=             -0.6781  Tot=              3.0807
 N-N= 2.843709597257D+03 E-N=-4.993986689135D+03  KE=-5.250810668821D+02
 1|1|UNPC-DESKTOP-79UADGC|FOpt|RAM1|ZDO|C31H33F3N2O5S1|ALEJANDRO MORALE
 S|23-Feb-2022|0||# opt am1 geom=connectivity||Molecule Name||0,1|S,2.9
 284456408,1.4944900892,-1.253177871|F,5.5773373302,-4.6528433366,-1.27
 35140276|F,5.7514394709,-4.17574015,0.8363745314|F,3.9105651724,-5.029
 827934,0.0638632476|O,-4.31205811,0.910199919,0.3027143143|O,-1.000022
 7494,2.6172509399,-1.6120186545|O,-4.1816992561,2.3195605074,1.9338813
 919|O,3.8473741929,2.0763042313,-2.1337630003|O,1.6003611628,1.3919148
 892,-1.7255027112|N,3.0318379994,2.1685179399,0.199500201|N,4.62175852
 8,-0.315877966,-0.2903201015|C,-3.6557387718,0.1215878302,-0.709812232
 3|C,-2.803929016,0.980644265,-1.6440128702|C,-2.803654959,-0.922302313
 5,0.0291106052|C,-4.7933260892,-0.5529095796,-1.4909051763|C,-2.030953
 2967,2.0331657706,-0.9238303034|C,-2.3848640493,2.4716358978,0.3104199
 941|C,-2.3227062718,-2.0625182762,-0.8447877557|C,-1.6560026227,3.4894
 350097,1.1347731693|C,-5.9193034388,0.3876692882,-1.8634800266|C,-3.61
 42592843,1.9308792973,0.9094667705|C,-1.4885746894,4.8231555124,0.4096
 268841|C,-0.3318885324,2.9474595538,1.5946324028|C,-1.6328064463,-3.11
 21090142,-0.0432174594|C,-7.0038094213,-0.3395508295,-2.6167499925|C,-
 2.7780912201,5.6022426511,0.3675495877|C,0.7493180387,2.8748167281,0.7
 136567604|C,-0.1776352779,2.5045069082,2.9131021269|C,-0.2632631257,-3
 .346882925,-0.2011159566|C,-2.3609853452,-3.8969373885,0.8604396225|C,
 1.9689434664,2.2990066065,1.1205442766|C,1.0433940691,1.9819476937,3.3
 359151302|C,2.114282301,1.8657277114,2.4547155571|C,0.3688984498,-4.35
 31034688,0.5290125042|C,-1.7274053598,-4.8986953909,1.5923916353|C,-0.
 3612364217,-5.130026992,1.4270318364|C,3.4498072259,-0.1491785062,-0.9
 51723029|C,2.6826384777,-1.2315038342,-1.4091544324|C,3.1376003736,-2.
 5355062471,-1.1788997479|C,4.3424451203,-2.7066644441,-0.5015777997|C,
 5.0563914463,-1.5639953584,-0.0746825522|C,4.8831259548,-4.1024420602,
 -0.2242914443|H,-3.4651563279,1.4977939482,-2.393818295|H,-2.107582933
 9,0.3124747237,-2.2174253074|H,-3.4236059065,-1.3353407541,0.870510616
 9|H,-1.9233885292,-0.4001001798,0.4884058422|H,-4.3536048507,-1.004686
 244,-2.4185451527|H,-5.2088385254,-1.382837678,-0.8603686532|H,-1.6314
 112872,-1.6703400346,-1.6377061245|H,-3.1962985741,-2.5371579257,-1.37
 00953104|H,-2.2841214473,3.6908208435,2.0575878688|H,-6.3444637565,0.8
 444033582,-0.9297029671|H,-5.526515052,1.2291981158,-2.4923981706|H,-0
 .7066591595,5.4245357162,0.9450762155|H,-1.1183654944,4.6465855478,-0.
 6346133334|H,-6.6019519022,-0.7892959042,-3.5568196301|H,-7.8247706436
 ,0.3677313736,-2.8868571884|H,-7.4362472263,-1.159020131,-1.9930575304
 |H,-0.5114042047,1.9231354088,-2.0907749179|H,-3.5814660562,5.00808947
 56,-0.1313483656|H,-2.6332611281,6.5520109617,-0.201822518|H,-3.122867
 5223,5.8571998957,1.3990408067|H,0.6261514027,3.2497663341,-0.31767421
 34|H,-1.0218384724,2.566940405,3.6174212868|H,0.3214564988,-2.73341976
 21,-0.9038677695|H,-3.4392236077,-3.7187209211,0.990084079|H,1.1620617
 409,1.6473027988,4.3779383731|H,3.0665732084,1.4401988943,2.804976918|
 H,1.4470913767,-4.5350562824,0.39504896|H,-2.306496471,-5.5090752508,2
 .3011399559|H,0.1379620733,-5.9229974038,2.0027654315|H,3.9143677329,2
 .4317903333,0.5818571393|H,1.7306800388,-1.0527974092,-1.9369508445|H,
 2.5509003214,-3.4069523397,-1.5135419556|H,6.0159440186,-1.6664831387,
 0.4684493492||Version=IA32W-G09RevA.02|State=1-A|HF=-0.4409843|RMSD=5.
 093e-009|RMSF=1.940e-006|Dipole=0.4411403,-1.0815981,-0.3233349|PG=C01
  [X(C31H33F3N2O5S1)]||@


 THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT...
 AS LONG AS IT ULTIMATELY PULLS INTO THE STATION.
 Job cpu time:  0 days  0 hours  3 minutes 50.0 seconds.
 File lengths (MBytes):  RWF=     24 Int=      0 D2E=      0 Chk=      8 Scr=      1
 Normal termination of Gaussian 09 at Wed Feb 23 11:05:50 2022.
